 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.05.23  17:05:00
 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
  velocities in cartesian coordinates
 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
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.326  0.076  0.024- 109 1.55  90 2.38  79 2.44
   2  0.350  0.089  0.354- 110 1.55  88 2.35  80 2.52
   3  0.338  0.082  0.689- 111 1.55  89 2.37  81 2.48
   4  0.677  0.923  0.305- 112 1.56  86 2.40  82 2.53
   5  0.651  0.911  0.643- 113 1.55  87 2.35  83 2.53
   6  0.656  0.914  0.975- 114 1.55  85 2.35  84 2.50
   7  0.919  0.259  0.021- 115 1.55  96 2.37  85 2.49
   8  0.915  0.267  0.352- 116 1.55  94 2.37
   9  0.918  0.258  0.688- 117 1.55  95 2.37  87 2.49
  10  0.086  0.738  0.310- 118 1.55  92 2.37  88 2.52
  11  0.090  0.734  0.643- 119 1.55  93 2.35  89 2.55
  12  0.086  0.738  0.976- 120 1.55  91 2.36  90 2.53
  13  0.743  0.659  0.020- 121 1.55  84 2.37  91 2.49
  14  0.737  0.645  0.352- 122 1.55  82 2.36  92 2.56
  15  0.744  0.659  0.688- 123 1.55  83 2.37  93 2.49
  16  0.262  0.349  0.310- 124 1.55  80 2.39  94 2.54
  17  0.265  0.356  0.644- 125 1.55  81 2.35  95 2.55
  18  0.259  0.347  0.976- 126 1.55  79 2.37  96 2.51
  19  0.646  0.910  0.185- 112 1.56  85 2.36
  20  0.663  0.918  0.522- 113 1.55  86 2.37  83 2.46
  21  0.657  0.915  0.854- 114 1.56  87 2.37  84 2.49
  22  0.353  0.088  0.144- 109 1.55  88 2.38
  23  0.348  0.087  0.475- 110 1.56  89 2.38  80 2.48
  24  0.349  0.088  0.809- 111 1.55  90 2.36  81 2.53
  25  0.081  0.751  0.189- 118 1.55  91 2.38  88 2.45
  26  0.081  0.748  0.523- 119 1.55  92 2.35  89 2.44
  27  0.083  0.746  0.855- 120 1.55  93 2.37  90 2.47
  28  0.911  0.260  0.142- 115 1.55  94 2.34  85 2.51
  29  0.922  0.250  0.473- 116 1.55  95 2.37  86 2.43
  30  0.913  0.258  0.809- 117 1.55  96 2.35  87 2.51
  31  0.256  0.335  0.189- 124 1.55  79 2.37  94 2.45
  32  0.254  0.332  0.524- 125 1.55  80 2.35  95 2.44
  33  0.257  0.337  0.855- 126 1.55  81 2.36  96 2.48
  34  0.737  0.647  0.141- 121 1.55  82 2.30  91 2.52
  35  0.748  0.672  0.472- 122 1.55  83 2.37  92 2.43
  36  0.741  0.655  0.808- 123 1.55  84 2.35  93 2.52
  37  0.156  0.488  0.083- 115 1.55  99 2.43 106 2.46
  38  0.156  0.489  0.415- 116 1.55  97 2.39 107 2.41
  39  0.155  0.488  0.749- 117 1.55 108 2.41  98 2.44
  40  0.847  0.513  0.247- 118 1.55 100 2.44 103 2.45
  41  0.845  0.513  0.581- 119 1.55 101 2.41 104 2.45
  42  0.845  0.513  0.914- 120 1.55 102 2.39 105 2.43
  43  0.512  0.665  0.080- 121 1.55 106 2.40  99 2.43
  44  0.515  0.670  0.412- 122 1.55  97 2.42 107 2.43
  45  0.513  0.667  0.748- 123 1.55 108 2.41  98 2.44
  46  0.491  0.337  0.249- 124 1.55 100 2.43 103 2.44
  47  0.488  0.332  0.583- 125 1.55 101 2.40 104 2.42
  48  0.486  0.331  0.916- 126 1.55 102 2.41 105 2.45
  49  0.333  0.845  0.082- 109 1.55 106 2.37  99 2.45
  50  0.331  0.845  0.415- 110 1.55 107 2.40  97 2.44
  51  0.333  0.845  0.749- 111 1.55 108 2.40  98 2.45
  52  0.672  0.156  0.247- 112 1.55 103 2.42 100 2.45
  53  0.670  0.155  0.582- 113 1.55 104 2.40 101 2.42
  54  0.668  0.155  0.915- 114 1.55 102 2.41 105 2.43
  55  0.586  0.125  0.077- 109 1.56  85 2.38 102 2.42 103 2.50
  56  0.592  0.121  0.415- 110 1.56  86 2.39 104 2.46 100 2.48
  57  0.589  0.125  0.746- 111 1.56  87 2.37 101 2.44 105 2.47
  58  0.416  0.878  0.253- 112 1.56  97 2.42  88 2.43 106 2.51
  59  0.412  0.877  0.579- 113 1.56  89 2.39 107 2.44  98 2.50
  60  0.412  0.875  0.915- 114 1.56  90 2.37 108 2.46  99 2.47
  61  0.877  0.466  0.080- 115 1.56  91 2.37 102 2.44 103 2.49
  62  0.875  0.462  0.420- 116 1.56  92 2.39 104 2.44 100 2.50
  63  0.875  0.463  0.748- 117 1.56  93 2.37 101 2.44 105 2.47
  64  0.129  0.542  0.244- 118 1.56  94 2.33 106 2.44  97 2.46
  65  0.124  0.535  0.577- 119 1.56  95 2.39 107 2.44  98 2.51
  66  0.125  0.537  0.912- 120 1.56  96 2.37 108 2.45  99 2.47
  67  0.534  0.408  0.078- 121 1.56  79 2.37 102 2.44 103 2.49
  68  0.537  0.413  0.419- 122 1.56  80 2.38 104 2.42 100 2.54
  69  0.537  0.411  0.747- 123 1.56  81 2.37 101 2.45 105 2.46
  70  0.462  0.589  0.246- 124 1.56  82 2.33 106 2.42  97 2.49
  71  0.466  0.589  0.577- 125 1.56  83 2.39 107 2.43  98 2.52
  72  0.463  0.587  0.913- 126 1.56  84 2.37 108 2.45  99 2.49
  73  0.997  1.000  0.095- 130 0.98  91 2.40  85 2.40  79 2.41
  74  0.007  0.000  0.401- 131 0.98  80 2.38  92 2.38  86 2.39
  75  0.001  0.000  0.759- 132 0.98  81 2.41  93 2.41  87 2.41
  76  0.990  0.999  0.256- 127 0.98  94 2.44  88 2.45  82 2.46
  77  0.001  0.000  0.600- 128 0.98  89 2.39  95 2.39  83 2.39
  78  1.000  1.000  0.925- 129 0.98  90 2.40  96 2.41  84 2.41
  79  0.248  0.249  0.082-  31 2.37  18 2.37  67 2.37  73 2.41   1 2.44
  80  0.251  0.249  0.417-  32 2.35  68 2.38  74 2.38  16 2.39  23 2.48   2 2.52
  81  0.252  0.251  0.748-  17 2.35  33 2.36  69 2.37  75 2.41   3 2.48  24 2.53
  82  0.744  0.733  0.245-  34 2.30  70 2.33  14 2.36  76 2.46   4 2.53
  83  0.754  0.753  0.581-  35 2.37  15 2.37  71 2.39  77 2.39  20 2.46   5 2.53
  84  0.749  0.749  0.914-  36 2.35  13 2.37  72 2.37  78 2.41  21 2.49   6 2.50
  85  0.749  0.002  0.080-   6 2.35  19 2.36  55 2.38  73 2.40   7 2.49  28 2.51
  86  0.757  0.999  0.415-  20 2.37  56 2.39  74 2.39   4 2.40  29 2.43
  87  0.749  1.000  0.747-   5 2.35  57 2.37  21 2.37  75 2.41   9 2.49  30 2.51
  88  0.247  0.001  0.250-   2 2.35  22 2.38  58 2.43  76 2.45  25 2.45  10 2.52 118 3.06
  89  0.248  1.000  0.581-   3 2.37  23 2.38  59 2.39  77 2.39  26 2.44  11 2.55
  90  0.250  0.000  0.915-  24 2.36  60 2.37   1 2.38  78 2.40  27 2.47  12 2.53
  91  0.000  0.752  0.081-  12 2.36  61 2.37  25 2.38  73 2.40  13 2.49  34 2.52
  92  1.000  0.750  0.416-  26 2.35  10 2.37  74 2.38  62 2.39  35 2.43  14 2.56 122 3.07
  93  0.000  0.749  0.747-  11 2.35  27 2.37  63 2.37  75 2.41  15 2.49  36 2.52
  94  0.004  0.261  0.246-  64 2.33  28 2.34   8 2.37  76 2.44  31 2.45  16 2.54 124 3.06
  95  0.002  0.247  0.581-   9 2.37  29 2.37  65 2.39  77 2.39  32 2.44  17 2.55
  96  0.000  0.251  0.914-  30 2.35   7 2.37  66 2.37  78 2.41  33 2.48  18 2.51 126 3.07
  97  0.328  0.663  0.332-  38 2.39  44 2.42  58 2.42  50 2.44  64 2.46  70 2.49
  98  0.332  0.665  0.664-  45 2.44  39 2.44  51 2.45  59 2.50  65 2.51  71 2.52
  99  0.330  0.664  0.998-  43 2.43  37 2.43  49 2.45  60 2.47  66 2.47  72 2.49
 100  0.670  0.334  0.332-  46 2.43  40 2.44  52 2.45  56 2.48  62 2.50  68 2.54
 101  0.669  0.335  0.664-  47 2.40  41 2.41  53 2.42  57 2.44  63 2.44  69 2.45
 102  0.671  0.336  0.996-  42 2.39  48 2.41  54 2.41  55 2.42  67 2.44  61 2.44
 103  0.664  0.331  0.164-  52 2.42  46 2.44  40 2.45  67 2.49  61 2.49  55 2.50
 104  0.661  0.327  0.500-  53 2.40  47 2.42  68 2.42  62 2.44  41 2.45  56 2.46
 105  0.664  0.331  0.831-  54 2.43  42 2.43  48 2.45  69 2.46  63 2.47  57 2.47
 106  0.344  0.676  0.164-  49 2.37  43 2.40  70 2.42  64 2.44  37 2.46  58 2.51
 107  0.338  0.670  0.496-  50 2.40  38 2.41  71 2.43  44 2.43  59 2.44  65 2.44
 108  0.336  0.668  0.830-  51 2.40  45 2.41  39 2.41  72 2.45  66 2.45  60 2.46
 109  0.398  0.030  0.082-  49 1.55   1 1.55  22 1.55  55 1.56
 110  0.403  0.031  0.415-  50 1.55   2 1.55  23 1.56  56 1.56
 111  0.400  0.030  0.748-  51 1.55   3 1.55  24 1.55  57 1.56
 112  0.605  0.971  0.248-  52 1.55  19 1.56   4 1.56  58 1.56
 113  0.601  0.969  0.582-   5 1.55  53 1.55  20 1.55  59 1.56
 114  0.600  0.970  0.915-  54 1.55   6 1.55  21 1.56  60 1.56
 115  0.971  0.371  0.082-  37 1.55  28 1.55   7 1.55  61 1.56
 116  0.971  0.369  0.415-  38 1.55   8 1.55  29 1.55  62 1.56
 117  0.970  0.369  0.749-  39 1.55  30 1.55   9 1.55  63 1.56
 118  0.031  0.634  0.247-  40 1.55  25 1.55  10 1.55  64 1.56  88 3.06
 119  0.031  0.630  0.581-  41 1.55  11 1.55  26 1.55  65 1.56
 120  0.030  0.631  0.914-  42 1.55  12 1.55  27 1.55  66 1.56
 121  0.628  0.597  0.080-  43 1.55  13 1.55  34 1.55  67 1.56
 122  0.632  0.602  0.414-  35 1.55  44 1.55  14 1.55  68 1.56  92 3.07
 123  0.631  0.600  0.748-  45 1.55  36 1.55  15 1.55  69 1.56
 124  0.370  0.400  0.249-  46 1.55  16 1.55  31 1.55  70 1.56  94 3.06
 125  0.371  0.400  0.582-  47 1.55  17 1.55  32 1.55  71 1.56
 126  0.369  0.399  0.915-  48 1.55  18 1.55  33 1.55  72 1.56  96 3.07
 127  0.910  0.991  0.288-  76 0.98
 128  0.001  0.000  0.648-  77 0.98
 129  0.998  0.999  0.973-  78 0.98
 130  0.991  0.999  0.142-  73 0.98
 131  0.023  0.003  0.355-  74 0.98
 132  1.000  1.000  0.806-  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) 
   0.32611978  0.07600435  0.02381841
   0.35049770  0.08935223  0.35418671
   0.33754791  0.08153210  0.68867506
   0.67701592  0.92279955  0.30516739
   0.65073568  0.91109328  0.64268005
   0.65649511  0.91399514  0.97497480
   0.91925355  0.25903416  0.02134180
   0.91523337  0.26703956  0.35239064
   0.91808221  0.25788575  0.68812038
   0.08646502  0.73794479  0.30965821
   0.08964772  0.73409752  0.64322490
   0.08632164  0.73846545  0.97553285
   0.74302015  0.65873089  0.02028671
   0.73687858  0.64467871  0.35197628
   0.74362210  0.65941953  0.68767644
   0.26164557  0.34881103  0.30989851
   0.26525621  0.35576537  0.64376346
   0.25852507  0.34723100  0.97581279
   0.64623911  0.91010477  0.18500857
   0.66341378  0.91783512  0.52213728
   0.65735496  0.91543526  0.85429741
   0.35302794  0.08785857  0.14438698
   0.34757885  0.08690374  0.47504754
   0.34947713  0.08790764  0.80937544
   0.08080987  0.75108946  0.18922314
   0.08111481  0.74812959  0.52301417
   0.08315490  0.74584559  0.85487962
   0.91064839  0.25993584  0.14184564
   0.92201131  0.25030675  0.47298302
   0.91337958  0.25779350  0.80878666
   0.25628743  0.33454416  0.18937996
   0.25438184  0.33162066  0.52360074
   0.25650041  0.33731274  0.85516732
   0.73692561  0.64692028  0.14069759
   0.74828282  0.67221539  0.47224976
   0.74081173  0.65508294  0.80836080
   0.15594174  0.48751092  0.08310663
   0.15573863  0.48888750  0.41530260
   0.15491589  0.48771170  0.74906200
   0.84667039  0.51286624  0.24737066
   0.84512799  0.51277540  0.58129126
   0.84528850  0.51297886  0.91394365
   0.51156342  0.66489703  0.08030561
   0.51462093  0.67031103  0.41196502
   0.51257241  0.66682130  0.74771932
   0.49125951  0.33660685  0.24939510
   0.48804832  0.33192538  0.58338455
   0.48610817  0.33076026  0.91618352
   0.33292429  0.84492662  0.08234827
   0.33061845  0.84487030  0.41467139
   0.33344863  0.84530775  0.74870466
   0.67205772  0.15634093  0.24686762
   0.67017141  0.15499529  0.58205870
   0.66788506  0.15459704  0.91484815
   0.58626487  0.12530451  0.07668528
   0.59153794  0.12108886  0.41513445
   0.58896229  0.12488677  0.74622015
   0.41627479  0.87837903  0.25340580
   0.41223086  0.87650278  0.57919108
   0.41154032  0.87548518  0.91487423
   0.87708382  0.46616276  0.07993730
   0.87478330  0.46159173  0.41983225
   0.87500243  0.46297338  0.74790019
   0.12862329  0.54240529  0.24379709
   0.12428233  0.53490973  0.57671330
   0.12466481  0.53659914  0.91235770
   0.53370316  0.40818295  0.07798743
   0.53681813  0.41345558  0.41929012
   0.53710255  0.41148426  0.74705388
   0.46217688  0.58858473  0.24631296
   0.46632552  0.58863477  0.57732051
   0.46348325  0.58749760  0.91341429
   0.99678509  0.99954506  0.09494608
   0.00662771  0.00024915  0.40148082
   0.00077403  0.00000128  0.75909300
   0.98956212  0.99912223  0.25561900
   0.00119377  0.00021199  0.60032034
   0.99954441  0.99978933  0.92539885
   0.24759381  0.24909297  0.08161797
   0.25077474  0.24932428  0.41650228
   0.25167300  0.25133641  0.74785094
   0.74430639  0.73318972  0.24491862
   0.75410848  0.75306435  0.58079337
   0.74885046  0.74921998  0.91353681
   0.74868947  0.00163971  0.08030600
   0.75709093  0.99872157  0.41535790
   0.74943577  0.99988986  0.74748415
   0.24675112  0.00110693  0.24983012
   0.24765335  0.99957343  0.58142101
   0.25035779  0.00024852  0.91468765
   0.00000141  0.75210549  0.08075002
   0.99990281  0.74950691  0.41589300
   0.00043648  0.74869670  0.74748106
   0.00410111  0.26092040  0.24620209
   0.00158815  0.24744537  0.58124583
   0.00047024  0.25097189  0.91406784
   0.32757996  0.66292553  0.33171000
   0.33207020  0.66510208  0.66427024
   0.33013183  0.66404683  0.99824006
   0.67009736  0.33416503  0.33191317
   0.66942442  0.33457845  0.66425140
   0.67101408  0.33623134  0.99642045
   0.66445087  0.33091725  0.16407157
   0.66145380  0.32680232  0.49971344
   0.66443682  0.33147521  0.83142405
   0.34365220  0.67628337  0.16401732
   0.33754280  0.66962023  0.49632078
   0.33573407  0.66848243  0.83034126
   0.39775151  0.02967983  0.08176502
   0.40268984  0.03062398  0.41462509
   0.40005374  0.03017709  0.74819157
   0.60469563  0.97137077  0.24771833
   0.60095752  0.96949359  0.58164037
   0.60042375  0.96950243  0.91482778
   0.97079269  0.37112522  0.08150507
   0.97090712  0.36913299  0.41519873
   0.97012240  0.36915222  0.74852068
   0.03108611  0.63356552  0.24743992
   0.03052854  0.62966171  0.58104919
   0.03030741  0.63110375  0.91414007
   0.62847465  0.59685466  0.07957869
   0.63158861  0.60175362  0.41387350
   0.63101921  0.60041101  0.74766168
   0.37010241  0.39961467  0.24882429
   0.37115173  0.40025346  0.58206245
   0.36873707  0.39866343  0.91519425
   0.91046220  0.99140964  0.28786357
   0.00050479  0.00010000  0.64750999
   0.99808988  0.99932494  0.97257087
   0.99123511  0.99913092  0.14223103
   0.02325647  0.00254709  0.35463433
   0.99961182  0.99979723  0.80628636
 
 position of ions in cartesian coordinates  (Angst):
   2.75214445  0.62873919  0.49386393
   2.92125563  0.73915826  7.34390228
   2.83490677  0.67446696 14.27936780
   2.05959918  7.63377635  6.32750862
   1.86447622  7.53693729 13.32568198
   1.90563171  7.56094270 20.21566415
   7.54368637  2.14283677  0.44251255
   7.46705048  2.20906076  7.30666154
   7.53798238  2.13333668 14.26786668
  -2.69855465  6.10458197  6.42062375
  -2.64977813  6.07275581 13.33697915
  -2.70241089  6.10888904 20.22723514
   3.95129443  5.44929211  0.42063585
   3.95974351  5.33304670  7.29807003
   3.95375536  5.45498883 14.25866178
   0.83333065  2.88550791  6.42560622
   0.83460563  2.94303705 13.34814586
   0.81106948  2.87243726 20.23303956
   1.82624549  7.52875995  3.83606962
   1.95337986  7.59270858 10.82628172
   1.90696696  7.57285595 17.71347276
   2.95255874  0.72680214  2.99379919
   2.90506847  0.71890337  9.84989725
   2.91840642  0.72720809 16.78203589
  -2.81535349  6.21332007  3.92345671
  -2.79830408  6.18883480 10.84446375
  -2.76790821  6.16994060 17.72554456
   7.45718205  2.15029584  2.94110554
   7.61171166  2.07064012  9.80709035
   7.49350269  2.13257360 16.76982778
   0.85028852  2.76748651  3.92670835
   0.84604888  2.74330213 10.85662600
   0.83910006  2.79038929 17.73150989
   3.94948689  5.35158985  2.91730130
   3.93716125  5.56084140  9.79188651
   3.94762221  5.41911475 16.76099788
  -0.83881046  4.03289032  1.72317863
  -0.84732515  4.04427788  8.61111276
  -0.84956841  4.03455119 15.53146384
   5.63803873  4.24263990  5.12911946
   5.62373938  4.24188842 12.05281303
   5.62430089  4.24357149 18.95021073
   1.71093365  5.50030092  1.66510082
   1.71428175  5.54508777  8.54190956
   1.71138112  5.51621929 15.50362402
   3.08492699  2.78454995  5.17109525
   3.07661236  2.74582288 12.09621635
   3.06364437  2.73618453 18.99665336
  -0.85529079  6.98957958  1.70745445
  -0.87704752  6.98911367  8.59802492
  -0.85210245  6.99273240 15.52405457
   5.67290402  1.29331628  5.11868919
   5.66131253  1.28218458 12.06872550
   5.64137507  1.27889011 18.96896506
   5.00162959  1.03657032  1.59003490
   5.07213310  1.00169674  8.60762617
   5.02939097  1.03311458 15.47253945
  -0.21888504  7.26631158  5.25425535
  -0.24855212  7.25079046 12.00926670
  -0.25028815  7.24237247 18.96950585
   6.15161209  3.85628952  1.65746402
   6.15146877  3.81847609  8.70503292
   6.14696300  3.82990568 15.50737433
  -1.36194036  4.48699904  5.05502309
  -1.36760646  4.42499268 11.95789093
  -1.37202175  4.43896820 18.91732686
   3.14850235  3.37665677  1.61703432
   3.15307455  3.42027412  8.69379213
   3.16520652  3.40396659 15.48982644
   1.60365914  4.86901431  5.10718848
   1.64304861  4.86942826 11.97048126
   1.62133000  4.86002107 18.93923479
   4.74754175  8.26864666  1.96866438
   0.06211895  0.00206108  8.32452431
   0.00738756  0.00001056 15.73945209
   4.68056622  8.26514891  5.30014503
   0.01039061  0.00175366 12.44737243
   4.77273253  8.27066742 19.18772909
   1.17536735  2.06059918  1.69231198
   1.20464730  2.06251267  8.63598758
   1.20361751  2.07915785 15.50635315
   3.60795963  6.06524607  5.07827744
   3.60666791  6.22965716 12.04248935
   3.57480348  6.19785496 18.94177517
   7.14376756  0.01356434  1.66510872
   2.46187873  8.26183441  8.61225936
   2.38317556  8.27149899 15.49874786
   2.35171846  0.00915701  5.18011524
  -2.40841736  8.26888135 12.05550334
   2.39026984  0.00205585 18.96563725
  -3.59210116  6.22172505  1.67431530
   5.97152445  6.20022854  8.62335446
  -3.57166469  6.19352618 15.49868368
  -1.20700180  2.15844060  5.10488967
  -1.16664817  2.04696963 12.05187107
  -1.19416955  2.07614244 18.95278584
  -0.03708923  5.48399192  6.87785771
  -0.00459300  5.50199716 13.77334488
  -0.01806871  5.49326775 20.69805891
   4.80487653  2.76435019  6.88207042
   4.79647391  2.76777016 13.77295419
   4.80376427  2.78144357 20.66033021
   4.76645197  2.73748325  3.40195034
   4.75747676  2.70344285 10.36133358
   4.76365297  2.74209889 17.23920395
   0.05263731  5.59449340  3.40082534
   0.02610298  5.53937319 10.29098834
   0.01425995  5.52996086 17.21675267
   3.65763149  0.24552374  1.69536089
   3.70029389  0.25333409  8.59706477
   3.67724778  0.24963726 15.51341579
   1.13680452  8.03557742  5.13632821
   1.11006304  8.02004862 12.06005156
   1.10492213  8.02012176 18.96854287
   7.50064058  3.07010003  1.68997097
   7.51124869  3.05361950  8.60895895
   7.50366107  3.05377854 15.52023990
  -2.72901911  5.24111385  5.13055545
  -2.71570021  5.20881994 12.04779370
  -2.72469979  5.22074910 18.95428343
   3.15266361  4.93742657  1.65002837
   3.15901087  4.97795276  8.58148101
   3.15998425  4.96684609 15.50242892
   1.62668516  3.30577647  5.15925971
   1.63365759  3.31106074 12.06880334
   1.61818646  3.29790742 18.97614127
   3.96182738  8.20134714  5.96872165
   0.00434425  0.00082726 13.42582867
   4.76105661  8.26682574 20.16581974
   4.69650539  8.26522075  2.94909649
   0.20998431  0.02107059  7.35318342
   4.77333872  8.27073275 16.71798530
 


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


 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   :      61344.80 KBytes
  max/ min on nodes  :       5746.72       4787.29


 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    67320. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24795. 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          910
 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    0.01: real time    0.01


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


    POTLOK:  cpu time    0.04: real time    0.04
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.76: real time    1.78
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.81: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8156026E+04  (-0.3907816E+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  =    -49544.64039999
  -Hartree energ DENC   =    -16130.17899892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.35586771
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.03684206
  eigenvalues    EBANDS =      -323.26362840
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      8156.02616566 eV

  energy without entropy =     8156.06300772  energy(sigma->0) =     8156.04458669


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




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


     EDDAV:  cpu time    2.05: real time    2.06
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.05: real time    2.06

 eigenvalue-minimisations  :  5004
 total energy-change (2. order) :-0.8415137E+04  (-0.8157312E+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  =    -49544.64039999
  -Hartree energ DENC   =    -16130.17899892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.35586771
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8738.43751395
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -259.11087784 eV

  energy without entropy =     -259.11087784  energy(sigma->0) =     -259.11087784


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




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


     EDDAV:  cpu time    2.02: real time    2.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.02: real time    2.03

 eigenvalue-minimisations  :  5022
 total energy-change (2. order) :-0.7388143E+03  (-0.7356620E+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  =    -49544.64039999
  -Hartree energ DENC   =    -16130.17899892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.35586771
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9477.25181302
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -997.92517690 eV

  energy without entropy =     -997.92517690  energy(sigma->0) =     -997.92517690


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




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


     EDDAV:  cpu time    2.48: real time    2.49
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.48: real time    2.49

 eigenvalue-minimisations  :  6444
 total energy-change (2. order) :-0.3976884E+02  (-0.3970387E+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  =    -49544.64039999
  -Hartree energ DENC   =    -16130.17899892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.35586771
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9517.02065010
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1037.69401399 eV

  energy without entropy =    -1037.69401399  energy(sigma->0) =    -1037.69401399


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




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


     EDDAV:  cpu time    2.70: real time    2.70
       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    2.74: real time    2.76

 eigenvalue-minimisations  :  7146
 total energy-change (2. order) :-0.2984571E+01  (-0.2983714E+01)
 number of electron     864.0000133 magnetization 
 augmentation part      135.5881424 magnetization 

 Broyden mixing:
  rms(total) = 0.10107E+02    rms(broyden)= 0.10103E+02
  rms(prec ) = 0.10457E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -16130.17899892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3545.35586771
  PAW double counting   =     51942.29924884   -51635.15648392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9520.00522098
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =     -1040.67858486 eV

  energy without entropy =    -1040.67858486  energy(sigma->0) =    -1040.67858486


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




----------------------------------------- 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    0.35
  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    1.29: real time    1.30

 eigenvalue-minimisations  :  4235
 total energy-change (2. order) : 0.1054576E+03  (-0.5721347E+02)
 number of electron     864.0000120 magnetization 
 augmentation part      125.4943232 magnetization 

 Broyden mixing:
  rms(total) = 0.43612E+01    rms(broyden)= 0.43598E+01
  rms(prec ) = 0.44034E+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  =    -49544.64039999
  -Hartree energ DENC   =    -17182.88626078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3622.24430479
  PAW double counting   =     69465.08630976   -69310.93994602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8285.73243447
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -935.22102432 eV

  energy without entropy =     -935.22102432  energy(sigma->0) =     -935.22102432


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




----------------------------------------- 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    1.02: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  5734
 total energy-change (2. order) : 0.3500797E+00  (-0.3020934E+01)
 number of electron     864.0000118 magnetization 
 augmentation part      123.2691832 magnetization 

 Broyden mixing:
  rms(total) = 0.18717E+01    rms(broyden)= 0.18713E+01
  rms(prec ) = 0.18997E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5995
  1.1788  2.0202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17268.85871901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.68193603
  PAW double counting   =     86531.84382976   -86466.51246555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8118.03252825
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.87094462 eV

  energy without entropy =     -934.87094462  energy(sigma->0) =     -934.87094462


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




----------------------------------------- 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  4665
 total energy-change (2. order) : 0.3301576E-01  (-0.1145533E+01)
 number of electron     864.0000119 magnetization 
 augmentation part      123.9240023 magnetization 

 Broyden mixing:
  rms(total) = 0.37872E+00    rms(broyden)= 0.37858E+00
  rms(prec ) = 0.40563E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5444
  2.3517  1.1408  1.1408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17190.85379935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.07056083
  PAW double counting   =     99504.86564437   -99498.48614021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8132.44119690
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.83792886 eV

  energy without entropy =     -934.83792886  energy(sigma->0) =     -934.83792886


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




----------------------------------------- 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    0.91: 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    1.45: real time    1.46

 eigenvalue-minimisations  :  4966
 total energy-change (2. order) : 0.2914882E+00  (-0.2421387E+00)
 number of electron     864.0000118 magnetization 
 augmentation part      123.2473881 magnetization 

 Broyden mixing:
  rms(total) = 0.11599E+00    rms(broyden)= 0.11586E+00
  rms(prec ) = 0.11903E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5496
  1.0711  1.0711  2.1450  1.9114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17273.72140658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.14268256
  PAW double counting   =    102246.87789121  -102252.84095731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.01165299
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.54644071 eV

  energy without entropy =     -934.54644071  energy(sigma->0) =     -934.54644071


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




----------------------------------------- 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    1.21: 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    1.75: real time    1.76

 eigenvalue-minimisations  :  6804
 total energy-change (2. order) :-0.4422352E-01  (-0.3764760E-01)
 number of electron     864.0000118 magnetization 
 augmentation part      123.0235904 magnetization 

 Broyden mixing:
  rms(total) = 0.73680E-01    rms(broyden)= 0.73660E-01
  rms(prec ) = 0.76428E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7119
  2.6189  2.6189  1.1062  1.1062  1.1093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17277.88551489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.29924995
  PAW double counting   =    101831.56059144  -101834.53326620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.03872693
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.59066423 eV

  energy without entropy =     -934.59066423  energy(sigma->0) =     -934.59066423


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




----------------------------------------- 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    1.14: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.69

 eigenvalue-minimisations  :  6377
 total energy-change (2. order) :-0.1595512E-01  (-0.1280267E-01)
 number of electron     864.0000118 magnetization 
 augmentation part      123.0129569 magnetization 

 Broyden mixing:
  rms(total) = 0.27248E-01    rms(broyden)= 0.27224E-01
  rms(prec ) = 0.28520E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6684
  2.6854  2.0998  2.0998  0.9841  1.0705  1.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17278.37421769
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.15851060
  PAW double counting   =    101556.85416260  -101556.13690077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8045.11517649
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60661935 eV

  energy without entropy =     -934.60661935  energy(sigma->0) =     -934.60661935


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




----------------------------------------- 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    1.24: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  7155
 total energy-change (2. order) :-0.2333682E-02  (-0.4272294E-02)
 number of electron     864.0000118 magnetization 
 augmentation part      122.9251768 magnetization 

 Broyden mixing:
  rms(total) = 0.13636E-01    rms(broyden)= 0.13625E-01
  rms(prec ) = 0.14201E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7485
  2.8991  2.8991  2.4789  1.0428  1.0428  0.9385  0.9385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17284.23770113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.55273574
  PAW double counting   =    101749.91421380  -101748.91563213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92957170
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60895303 eV

  energy without entropy =     -934.60895303  energy(sigma->0) =     -934.60895303


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    1.25: real time    1.26
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.80

 eigenvalue-minimisations  :  7278
 total energy-change (2. order) :-0.1272076E-02  (-0.1444050E-02)
 number of electron     864.0000118 magnetization 
 augmentation part      122.9033716 magnetization 

 Broyden mixing:
  rms(total) = 0.50297E-02    rms(broyden)= 0.50241E-02
  rms(prec ) = 0.52425E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7727
  3.9160  2.6957  2.4404  1.0569  1.0569  1.0318  0.9918  0.9918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17285.13447049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56125794
  PAW double counting   =    101754.58829103  -101752.07583061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.55647537
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61022510 eV

  energy without entropy =     -934.61022510  energy(sigma->0) =     -934.61022510


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




----------------------------------------- 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    1.32: real time    1.33
    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    1.87: real time    1.88

 eigenvalue-minimisations  :  7501
 total energy-change (2. order) :-0.4661088E-03  (-0.5258780E-03)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8801438 magnetization 

 Broyden mixing:
  rms(total) = 0.15412E-02    rms(broyden)= 0.15339E-02
  rms(prec ) = 0.16200E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7319
  3.8615  2.8308  2.3977  1.5435  1.0562  1.0562  1.0068  1.0068  0.8277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17286.44204484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63075829
  PAW double counting   =    101749.29985457  -101746.04812443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.05813720
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61069121 eV

  energy without entropy =     -934.61069121  energy(sigma->0) =     -934.61069121


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




----------------------------------------- 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    0.11: 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    1.82: real time    1.83

 eigenvalue-minimisations  :  7482
 total energy-change (2. order) :-0.1443484E-03  (-0.1586242E-03)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8721811 magnetization 

 Broyden mixing:
  rms(total) = 0.17121E-02    rms(broyden)= 0.17103E-02
  rms(prec ) = 0.17607E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7118
  4.5186  2.8445  2.3857  1.7069  1.0585  1.0585  1.0300  1.0300  0.8228  0.6624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17286.20054581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61365547
  PAW double counting   =    101750.99356398  -101747.65218515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.37232645
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61083556 eV

  energy without entropy =     -934.61083556  energy(sigma->0) =     -934.61083556


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




----------------------------------------- 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.82: real time    1.83

 eigenvalue-minimisations  :  7442
 total energy-change (2. order) :-0.4974360E-04  (-0.4749603E-04)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8663653 magnetization 

 Broyden mixing:
  rms(total) = 0.74802E-03    rms(broyden)= 0.74668E-03
  rms(prec ) = 0.77620E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7828
  4.3276  2.7649  2.7649  2.4093  1.6234  1.0607  1.0607  0.9853  0.9527  0.9527
  0.7086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17286.41186869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62236725
  PAW double counting   =    101755.03408810  -101751.46090703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.40156733
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61088530 eV

  energy without entropy =     -934.61088530  energy(sigma->0) =     -934.61088530


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




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


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

 eigenvalue-minimisations  :  6918
 total energy-change (2. order) :-0.1207873E-04  (-0.1026248E-04)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8646209 magnetization 

 Broyden mixing:
  rms(total) = 0.59096E-03    rms(broyden)= 0.59060E-03
  rms(prec ) = 0.61011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7636
  4.7243  3.0326  2.6297  2.4361  1.7974  1.0568  1.0568  1.0339  0.9393  0.9393
  0.8921  0.6254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17286.36028598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61939956
  PAW double counting   =    101754.04881173  -101750.43512610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.49069899
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61089738 eV

  energy without entropy =     -934.61089738  energy(sigma->0) =     -934.61089738


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




----------------------------------------- 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
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 12
  RMM-DIIS:  cpu time    1.15: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  6234
 total energy-change (2. order) :-0.6416885E-05  (-0.3725058E-05)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8633454 magnetization 

 Broyden mixing:
  rms(total) = 0.17513E-03    rms(broyden)= 0.17479E-03
  rms(prec ) = 0.18212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6890
  4.7156  3.0700  2.6612  2.4377  1.8052  1.0584  1.0584  1.0530  0.9395  0.9395
  0.8443  0.6868  0.6868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17286.40960873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62124559
  PAW double counting   =    101755.20357411  -101751.51969339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51342378
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61090380 eV

  energy without entropy =     -934.61090380  energy(sigma->0) =     -934.61090380


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




----------------------------------------- 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    0.90: 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  :  4397
 total energy-change (2. order) :-0.8745992E-06  (-0.8211908E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8633454 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.64039999
  -Hartree energ DENC   =    -17286.40956363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62122532
  PAW double counting   =    101755.26567823  -101751.57702047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51822652
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61090467 eV

  energy without entropy =     -934.61090467  energy(sigma->0) =     -934.61090467


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




 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 -71.4923       2 -71.4939       3 -71.4762       4 -71.5810       5 -71.4661
       6 -71.4723       7 -71.5191       8 -71.4703       9 -71.4816      10 -71.5368
      11 -71.4594      12 -71.4668      13 -71.5303      14 -71.4815      15 -71.4848
      16 -71.5181      17 -71.4788      18 -71.4707      19 -71.5073      20 -71.5097
      21 -71.5087      22 -71.4762      23 -71.5040      24 -71.4596      25 -71.5716
      26 -71.5044      27 -71.4937      28 -71.5058      29 -71.5009      30 -71.4621
      31 -71.5434      32 -71.5042      33 -71.4865      34 -71.5419      35 -71.4780
      36 -71.4559      37 -71.7105      38 -71.7370      39 -71.6902      40 -71.7815
      41 -71.7128      42 -71.7226      43 -71.7376      44 -71.7391      45 -71.6913
      46 -71.7487      47 -71.7303      48 -71.7222      49 -71.7253      50 -71.7365
      51 -71.6933      52 -71.6836      53 -71.7493      54 -71.7217      55 -71.7099
      56 -71.7062      57 -71.6853      58 -71.6949      59 -71.7019      60 -71.7006
      61 -71.7036      62 -71.7007      63 -71.6873      64 -71.8089      65 -71.6886
      66 -71.6997      67 -71.7057      68 -71.6991      69 -71.6851      70 -71.7710
      71 -71.6982      72 -71.6972      73 -71.1124      74 -71.0102      75 -71.1888
      76 -71.2671      77 -71.0786      78 -71.2020      79 -44.6231      80 -44.5863
      81 -44.5975      82 -44.7290      83 -44.6123      84 -44.5853      85 -44.5980
      86 -44.6661      87 -44.6065      88 -44.8429      89 -44.6149      90 -44.6130
      91 -44.6406      92 -44.5598      93 -44.6008      94 -44.6331      95 -44.6098
      96 -44.5909      97 -44.8591      98 -44.9325      99 -44.9080     100 -44.9444
     101 -44.8059     102 -44.7918     103 -44.9272     104 -44.8672     105 -44.8849
     106 -44.8343     107 -44.8683     108 -44.8214     109 -86.5507     110 -86.5578
     111 -86.5246     112 -86.5731     113 -86.5505     114 -86.5468     115 -86.5521
     116 -86.5500     117 -86.5265     118 -86.6171     119 -86.5393     120 -86.5411
     121 -86.5711     122 -86.5483     123 -86.5245     124 -86.5870     125 -86.5470
     126 -86.5420     127 -36.0946     128 -35.7397     129 -35.9433     130 -35.6913
     131 -35.6220     132 -35.9078
 
 
 
 E-fermi :   2.0797     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0549      2.00000
      2     -36.0406      2.00000
      3     -36.0353      2.00000
      4     -36.0212      2.00000
      5     -35.9998      2.00000
      6     -35.9931      2.00000
      7     -35.9880      2.00000
      8     -35.9758      2.00000
      9     -35.9542      2.00000
     10     -35.9527      2.00000
     11     -35.9401      2.00000
     12     -35.9259      2.00000
     13     -35.9156      2.00000
     14     -35.8576      2.00000
     15     -35.7858      2.00000
     16     -35.7653      2.00000
     17     -35.7630      2.00000
     18     -35.7462      2.00000
     19     -35.7377      2.00000
     20     -35.7371      2.00000
     21     -35.7340      2.00000
     22     -35.7319      2.00000
     23     -35.7309      2.00000
     24     -35.7251      2.00000
     25     -35.7247      2.00000
     26     -35.7220      2.00000
     27     -35.7173      2.00000
     28     -35.7119      2.00000
     29     -35.7115      2.00000
     30     -35.6862      2.00000
     31     -18.3403      2.00000
     32     -18.3065      2.00000
     33     -18.3044      2.00000
     34     -18.2964      2.00000
     35     -18.2709      2.00000
     36     -18.2614      2.00000
     37     -18.2528      2.00000
     38     -18.2508      2.00000
     39     -18.2427      2.00000
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    256      -2.4888      2.00000
    257      -2.4647      2.00000
    258      -2.4507      2.00000
    259      -2.4402      2.00000
    260      -2.4356      2.00000
    261      -2.4259      2.00000
    262      -2.4197      2.00000
    263      -2.4066      2.00000
    264      -2.3928      2.00000
    265      -2.3687      2.00000
    266      -2.3550      2.00000
    267      -2.3411      2.00000
    268      -2.3346      2.00000
    269      -2.3287      2.00000
    270      -2.3204      2.00000
    271      -2.2627      2.00000
    272      -2.2550      2.00000
    273      -2.1951      2.00000
    274      -2.0846      2.00000
    275      -1.9787      2.00000
    276      -1.7725      2.00000
    277      -1.0693      2.00000
    278      -1.0072      2.00000
    279      -0.9894      2.00000
    280      -0.9859      2.00000
    281      -0.9794      2.00000
    282      -0.9659      2.00000
    283      -0.9586      2.00000
    284      -0.8482      2.00000
    285      -0.8369      2.00000
    286      -0.8261      2.00000
    287      -0.7968      2.00000
    288      -0.7948      2.00000
    289      -0.7853      2.00000
    290      -0.7756      2.00000
    291      -0.7521      2.00000
    292      -0.6986      2.00000
    293      -0.6746      2.00000
    294      -0.6271      2.00000
    295      -0.6168      2.00000
    296      -0.5931      2.00000
    297      -0.5831      2.00000
    298      -0.5715      2.00000
    299      -0.5640      2.00000
    300      -0.5575      2.00000
    301      -0.5537      2.00000
    302      -0.5393      2.00000
    303      -0.5177      2.00000
    304      -0.4982      2.00000
    305      -0.4885      2.00000
    306      -0.4847      2.00000
    307      -0.4702      2.00000
    308      -0.4667      2.00000
    309      -0.4651      2.00000
    310      -0.4476      2.00000
    311      -0.4292      2.00000
    312      -0.4290      2.00000
    313      -0.4137      2.00000
    314      -0.4011      2.00000
    315      -0.3921      2.00000
    316      -0.3584      2.00000
    317      -0.3425      2.00000
    318      -0.3282      2.00000
    319      -0.3263      2.00000
    320      -0.3228      2.00000
    321      -0.3074      2.00000
    322      -0.2998      2.00000
    323      -0.2876      2.00000
    324      -0.2535      2.00000
    325      -0.2501      2.00000
    326      -0.2444      2.00000
    327      -0.2103      2.00000
    328      -0.2007      2.00000
    329      -0.1932      2.00000
    330      -0.1567      2.00000
    331      -0.1129      2.00000
    332      -0.0836      2.00000
    333      -0.0545      2.00000
    334      -0.0414      2.00000
    335      -0.0385      2.00000
    336      -0.0345      2.00000
    337       0.0258      2.00000
    338       0.0441      2.00000
    339       0.0643      2.00000
    340       0.1016      2.00000
    341       0.1056      2.00000
    342       0.1140      2.00000
    343       0.1497      2.00000
    344       0.1546      2.00000
    345       0.1585      2.00000
    346       0.1657      2.00000
    347       0.1690      2.00000
    348       0.1855      2.00000
    349       0.2053      2.00000
    350       0.2085      2.00000
    351       0.2243      2.00000
    352       0.2326      2.00000
    353       0.2721      2.00000
    354       0.3128      2.00000
    355       0.3204      2.00000
    356       0.3358      2.00000
    357       0.3380      2.00000
    358       0.4252      2.00000
    359       0.4313      2.00000
    360       0.4523      2.00000
    361       0.4724      2.00000
    362       0.4868      2.00000
    363       0.5030      2.00000
    364       0.5114      2.00000
    365       0.5179      2.00000
    366       0.5619      2.00000
    367       0.8367      2.00000
    368       0.9037      2.00000
    369       0.9139      2.00000
    370       0.9210      2.00000
    371       0.9444      2.00000
    372       0.9816      2.00000
    373       1.0440      2.00000
    374       1.0486      2.00000
    375       1.0661      2.00000
    376       1.0806      2.00000
    377       1.0875      2.00000
    378       1.1027      2.00000
    379       1.1460      2.00000
    380       1.1478      2.00000
    381       1.1528      2.00000
    382       1.1611      2.00000
    383       1.1848      2.00000
    384       1.1891      2.00000
    385       1.1950      2.00000
    386       1.2081      2.00000
    387       1.2244      2.00000
    388       1.2288      2.00000
    389       1.2464      2.00000
    390       1.2565      2.00000
    391       1.2669      2.00000
    392       1.2749      2.00000
    393       1.2855      2.00000
    394       1.2998      2.00000
    395       1.3156      2.00000
    396       1.3301      2.00000
    397       1.3456      2.00000
    398       1.3496      2.00000
    399       1.3506      2.00000
    400       1.3620      2.00000
    401       1.3721      2.00000
    402       1.3917      2.00000
    403       1.4035      2.00000
    404       1.4077      2.00000
    405       1.4372      2.00000
    406       1.4407      2.00000
    407       1.4576      2.00000
    408       1.4719      2.00000
    409       1.4820      2.00000
    410       1.4936      2.00000
    411       1.5046      2.00000
    412       1.5177      2.00000
    413       1.5388      2.00000
    414       1.5494      2.00000
    415       1.5540      2.00000
    416       1.5642      2.00000
    417       1.5794      2.00000
    418       1.5813      2.00000
    419       1.5948      2.00000
    420       1.6094      2.00000
    421       1.6113      2.00000
    422       1.6258      2.00000
    423       1.6380      2.00000
    424       1.6522      2.00000
    425       1.6752      2.00000
    426       1.7308      2.00000
    427       1.7574      2.00000
    428       1.7735      2.00000
    429       1.7945      2.00000
    430       1.8019      2.00000
    431       1.8100      2.00000
    432       1.8209      2.00000
    433       7.6876      0.00000
    434       8.1027      0.00000
    435       8.1384      0.00000
    436       8.2040      0.00000
    437       8.2753      0.00000
    438       8.4219      0.00000
    439       8.4347      0.00000
    440       8.4510      0.00000
    441       8.4760      0.00000
    442       8.4905      0.00000
    443       8.5090      0.00000
    444       8.5504      0.00000
    445       8.5622      0.00000
    446       8.6085      0.00000
    447       8.6166      0.00000
    448       8.6492      0.00000
    449       8.6953      0.00000
    450       8.7569      0.00000
    451       8.7728      0.00000
    452       8.7977      0.00000
    453       8.8072      0.00000
    454       8.8316      0.00000
    455       8.8641      0.00000
    456       8.8815      0.00000
    457       8.8900      0.00000
    458       8.9143      0.00000
    459       8.9241      0.00000
    460       8.9316      0.00000
    461       8.9612      0.00000
    462       8.9723      0.00000
    463       8.9943      0.00000
    464       9.0049      0.00000
    465       9.0348      0.00000
    466       9.0612      0.00000
    467       9.0757      0.00000
    468       9.0875      0.00000
    469       9.1320      0.00000
    470       9.1396      0.00000
    471       9.1546      0.00000
    472       9.1659      0.00000
    473       9.1888      0.00000
    474       9.2043      0.00000
    475       9.2181      0.00000
    476       9.2452      0.00000
    477       9.2469      0.00000
    478       9.2640      0.00000
    479       9.2703      0.00000
    480       9.2921      0.00000
    481       9.3292      0.00000
    482       9.3367      0.00000
    483       9.3403      0.00000
    484       9.3521      0.00000
    485       9.3567      0.00000
    486       9.3656      0.00000
    487       9.3701      0.00000
    488       9.3967      0.00000
    489       9.4151      0.00000
    490       9.4199      0.00000
    491       9.4329      0.00000
    492       9.4401      0.00000
    493       9.4467      0.00000
    494       9.4549      0.00000
    495       9.4701      0.00000
    496       9.4831      0.00000
    497       9.4927      0.00000
    498       9.5000      0.00000
    499       9.5105      0.00000
    500       9.5210      0.00000
    501       9.5358      0.00000
    502       9.5480      0.00000
    503       9.5660      0.00000
    504       9.6029      0.00000
    505       9.6161      0.00000
    506       9.6261      0.00000
    507       9.6534      0.00000
    508       9.6789      0.00000
    509       9.7109      0.00000
    510       9.7201      0.00000
    511       9.7603      0.00000
    512       9.7874      0.00000
    513       9.8186      0.00000
    514       9.8459      0.00000
    515       9.8716      0.00000
    516       9.8802      0.00000
    517       9.9497      0.00000
    518       9.9722      0.00000
    519      10.0180      0.00000
    520      10.0366      0.00000
    521      10.0625      0.00000
    522      10.1459      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.560   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.075
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.075  10.353
 -0.025   0.032  10.299  -0.029  -0.027 -12.242   0.039   0.036
  0.081  -0.104  -0.029  10.403   0.075   0.039 -12.381  -0.100
  0.059  -0.075  -0.027   0.075  10.353   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.245   0.179  -0.033   0.108   0.079
  0.523   0.138  -0.071   0.229   0.167  -0.018   0.059   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.030  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.167  -0.046   0.117   2.275  -0.031   0.084   0.316
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.030   0.373   0.084  -0.009   0.068   0.025
  0.079   0.043  -0.031   0.084   0.316  -0.009   0.025   0.051


------------------------ 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    1.34: 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  -16800.68321-16858.49515-15885.93000    28.52088    43.77859   -30.17209
  Hartree  5632.44508  5603.00975  6051.00178    13.44729    25.97656    -4.55388
  E(xc)   -4053.03266 -4053.27961 -4048.66980     0.10428     0.02148    -0.23677
  Local   -2086.99043 -2010.92767 -3354.60651   -40.46736   -69.54446    20.53955
  n-local -2179.79348 -2180.95350 -2195.71749    -0.19933     0.55193     0.97813
  augment  1163.53075  1164.42302  1164.63384    -0.00727    -0.09531     0.82708
  Kinetic 15118.20525 15133.96883 15064.48829    -0.66712    -0.90187    12.16621
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.35757   -43.29322   -45.83877     0.73138    -0.21309    -0.45176
  in kB     -46.30969   -42.33527   -44.82450     0.71520    -0.20838    -0.44176
  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
 -----------------------------------------------------------------------------------------------
   0.973E+02 0.567E+01 0.102E+03   -.116E+03 0.253E+01 -.128E+03   0.191E+02 -.818E+01 0.263E+02   0.287E-03 0.580E-04 0.177E-03
   0.813E+02 -.312E+01 0.942E+02   -.976E+02 0.140E+02 -.121E+03   0.163E+02 -.109E+02 0.271E+02   0.219E-03 -.272E-05 0.556E-04
   0.926E+02 0.540E+01 0.108E+03   -.110E+03 0.385E+01 -.135E+03   0.177E+02 -.926E+01 0.269E+02   0.294E-03 0.583E-04 0.273E-03
   -.796E+02 0.411E+01 -.108E+03   0.977E+02 -.133E+02 0.134E+03   -.181E+02 0.921E+01 -.258E+02   -.199E-03 -.281E-04 -.233E-03
   -.853E+02 0.216E+01 -.955E+02   0.102E+03 -.132E+02 0.123E+03   -.162E+02 0.110E+02 -.276E+02   -.287E-03 -.353E-04 -.658E-04
   -.895E+02 -.115E+00 -.100E+03   0.107E+03 -.103E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.254E-03 -.577E-04 -.176E-03
   -.523E+02 0.791E+02 0.102E+03   0.530E+02 -.987E+02 -.129E+03   -.768E+00 0.196E+02 0.269E+02   -.161E-03 0.228E-03 0.193E-03
   -.393E+02 0.696E+02 0.907E+02   0.380E+02 -.882E+02 -.119E+03   0.130E+01 0.186E+02 0.281E+02   -.109E-03 0.185E-03 0.623E-04
   -.506E+02 0.756E+02 0.109E+03   0.511E+02 -.951E+02 -.136E+03   -.475E+00 0.195E+02 0.271E+02   -.186E-03 0.235E-03 0.282E-03
   0.411E+02 -.710E+02 -.110E+03   -.402E+02 0.896E+02 0.139E+03   -.896E+00 -.185E+02 -.282E+02   0.137E-03 -.190E-03 -.298E-03
   0.408E+02 -.723E+02 -.953E+02   -.389E+02 0.909E+02 0.123E+03   -.185E+01 -.187E+02 -.278E+02   0.163E-03 -.225E-03 -.578E-04
   0.441E+02 -.746E+02 -.101E+03   -.433E+02 0.938E+02 0.129E+03   -.858E+00 -.192E+02 -.276E+02   0.149E-03 -.224E-03 -.223E-03
   -.435E+02 -.881E+02 0.101E+03   0.607E+02 0.988E+02 -.128E+03   -.172E+02 -.107E+02 0.268E+02   -.147E-03 -.282E-03 0.195E-03
   -.423E+02 -.697E+02 0.875E+02   0.599E+02 0.773E+02 -.115E+03   -.175E+02 -.766E+01 0.275E+02   -.116E-03 -.180E-03 0.260E-04
   -.424E+02 -.818E+02 0.109E+03   0.592E+02 0.919E+02 -.136E+03   -.169E+02 -.101E+02 0.270E+02   -.113E-03 -.288E-03 0.285E-03
   0.408E+02 0.761E+02 -.111E+03   -.581E+02 -.853E+02 0.138E+03   0.173E+02 0.910E+01 -.278E+02   0.995E-04 0.215E-03 -.290E-03
   0.447E+02 0.718E+02 -.951E+02   -.622E+02 -.794E+02 0.123E+03   0.175E+02 0.762E+01 -.277E+02   0.142E-03 0.240E-03 -.588E-04
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.175E+02 0.886E+01 -.273E+02   0.114E-03 0.251E-03 -.196E-03
   -.877E+02 -.250E+01 0.982E+02   0.103E+03 -.847E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   -.193E-03 -.170E-04 0.161E-03
   -.100E+03 -.873E+01 0.102E+03   0.118E+03 -.465E+00 -.129E+03   -.176E+02 0.920E+01 0.268E+02   -.413E-03 -.490E-04 0.209E-03
   -.917E+02 -.524E+01 0.104E+03   0.108E+03 -.439E+01 -.131E+03   -.168E+02 0.962E+01 0.271E+02   -.281E-03 -.481E-04 0.128E-03
   0.835E+02 0.164E+01 -.107E+03   -.986E+02 0.902E+01 0.135E+03   0.151E+02 -.106E+02 -.280E+02   0.262E-03 0.142E-04 -.196E-03
   0.993E+02 0.102E+02 -.108E+03   -.116E+03 -.302E+00 0.135E+03   0.168E+02 -.988E+01 -.271E+02   0.375E-03 0.492E-04 -.300E-03
   0.887E+02 0.263E+01 -.991E+02   -.105E+03 0.791E+01 0.126E+03   0.162E+02 -.105E+02 -.274E+02   0.276E-03 0.422E-04 -.185E-03
   0.443E+02 -.836E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.161E+01 -.206E+02 0.267E+02   0.133E-03 -.245E-03 0.222E-03
   0.588E+02 -.877E+02 0.100E+03   -.602E+02 0.108E+03 -.126E+03   0.147E+01 -.206E+02 0.261E+02   0.273E-03 -.328E-03 0.205E-03
   0.501E+02 -.809E+02 0.104E+03   -.508E+02 0.101E+03 -.131E+03   0.651E+00 -.202E+02 0.268E+02   0.168E-03 -.232E-03 0.149E-03
   -.434E+02 0.776E+02 -.976E+02   0.420E+02 -.975E+02 0.125E+03   0.145E+01 0.199E+02 -.269E+02   -.120E-03 0.178E-03 -.145E-03
   -.572E+02 0.858E+02 -.109E+03   0.591E+02 -.106E+03 0.135E+03   -.200E+01 0.206E+02 -.263E+02   -.262E-03 0.309E-03 -.316E-03
   -.455E+02 0.774E+02 -.977E+02   0.448E+02 -.972E+02 0.125E+03   0.686E+00 0.198E+02 -.271E+02   -.170E-03 0.235E-03 -.186E-03
   0.396E+02 0.834E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.112E+02 0.270E+02   0.948E-04 0.250E-03 0.207E-03
   0.464E+02 0.930E+02 0.101E+03   -.632E+02 -.105E+03 -.127E+03   0.167E+02 0.118E+02 0.263E+02   0.150E-03 0.387E-03 0.208E-03
   0.422E+02 0.827E+02 0.104E+03   -.588E+02 -.932E+02 -.131E+03   0.166E+02 0.105E+02 0.270E+02   0.111E-03 0.252E-03 0.124E-03
   -.416E+02 -.764E+02 -.919E+02   0.590E+02 0.849E+02 0.119E+03   -.175E+02 -.857E+01 -.266E+02   -.123E-03 -.198E-03 -.136E-03
   -.453E+02 -.904E+02 -.110E+03   0.616E+02 0.103E+03 0.137E+03   -.163E+02 -.121E+02 -.266E+02   -.132E-03 -.373E-03 -.302E-03
   -.433E+02 -.774E+02 -.976E+02   0.606E+02 0.868E+02 0.125E+03   -.172E+02 -.936E+01 -.272E+02   -.114E-03 -.269E-03 -.181E-03
   -.650E+02 -.282E+02 -.820E+01   0.912E+02 0.476E+02 0.937E+01   -.262E+02 -.194E+02 -.118E+01   -.207E-03 -.164E-03 0.491E-04
   -.632E+02 -.235E+02 -.123E+02   0.884E+02 0.428E+02 0.125E+02   -.252E+02 -.194E+02 -.250E+00   -.215E-03 -.123E-03 -.126E-03
   -.630E+02 -.263E+02 0.333E+01   0.887E+02 0.459E+02 -.317E+01   -.257E+02 -.196E+02 -.158E+00   -.181E-03 -.132E-03 0.731E-04
   0.551E+02 0.348E+02 -.296E+01   -.802E+02 -.553E+02 0.288E+01   0.251E+02 0.205E+02 0.801E-01   0.240E-03 0.196E-03 -.317E-04
   0.653E+02 0.235E+02 0.902E+01   -.911E+02 -.426E+02 -.913E+01   0.258E+02 0.191E+02 0.114E+00   0.211E-03 0.116E-03 0.906E-04
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 -----------------------------------------------------------------------------------------------
   0.160E+02 0.103E+00 -.899E+02   0.577E-12 0.280E-12 -.284E-13   -.160E+02 -.111E+00 0.899E+02   0.113E-03 -.932E-04 0.988E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75214      0.62874      0.49386         0.007744      0.010545      0.005206
      2.92126      0.73916      7.34390        -0.011451      0.001291      0.014745
      2.83491      0.67447     14.27937        -0.010461     -0.010358     -0.003926
      2.05960      7.63378      6.32751         0.002278      0.005301      0.005042
      1.86448      7.53694     13.32568        -0.006979     -0.003914      0.010730
      1.90563      7.56094     20.21566        -0.001028      0.001372     -0.002685
      7.54369      2.14284      0.44251        -0.007443     -0.003102     -0.004625
      7.46705      2.20906      7.30666        -0.006905      0.003862      0.001806
      7.53798      2.13334     14.26787         0.003826      0.007601     -0.005346
     -2.69855      6.10458      6.42062        -0.000564     -0.001247      0.002482
     -2.64978      6.07276     13.33698         0.002627     -0.011836     -0.004864
     -2.70241      6.10889     20.22724         0.002719      0.000739      0.002746
      3.95129      5.44929      0.42064         0.006194      0.000083     -0.000414
      3.95974      5.33305      7.29807        -0.000289     -0.003781      0.000091
      3.95376      5.45499     14.25866         0.002394      0.004099     -0.003644
      0.83333      2.88551      6.42561         0.008787     -0.001239      0.010836
      0.83461      2.94304     13.34815        -0.010806      0.006777      0.000108
      0.81107      2.87244     20.23304         0.004278      0.004361      0.005864
      1.82625      7.52876      3.83607         0.000814      0.002232      0.003558
      1.95338      7.59271     10.82628         0.002157      0.002754     -0.008044
      1.90697      7.57286     17.71347        -0.005101     -0.002649     -0.001546
      2.95256      0.72680      2.99380        -0.004320      0.005890     -0.005110
      2.90507      0.71890      9.84990        -0.004732     -0.003378      0.019529
      2.91841      0.72721     16.78204         0.004584      0.001339     -0.001575
     -2.81535      6.21332      3.92346         0.000659      0.011797      0.001612
     -2.79830      6.18883     10.84446        -0.005853      0.004377     -0.004501
     -2.76791      6.16994     17.72554         0.001499     -0.001389     -0.005221
      7.45718      2.15030      2.94111         0.005007      0.001420      0.001577
      7.61171      2.07064      9.80709        -0.011060     -0.002399     -0.009060
      7.49350      2.13257     16.76983        -0.000897      0.005323     -0.005029
      0.85029      2.76749      3.92671         0.003656     -0.001864      0.005454
      0.84605      2.74330     10.85663        -0.001300     -0.002548     -0.001322
      0.83910      2.79039     17.73151        -0.007542     -0.010830      0.001883
      3.94949      5.35159      2.91730        -0.008150      0.007241      0.009255
      3.93716      5.56084      9.79189         0.007977     -0.001731     -0.011656
      3.94762      5.41911     16.76100         0.006989     -0.008322     -0.003137
     -0.83881      4.03289      1.72318         0.003786      0.003051     -0.006708
     -0.84733      4.04428      8.61111         0.007279     -0.001145      0.002933
     -0.84957      4.03455     15.53146         0.005220      0.002871      0.004183
      5.63804      4.24264      5.12912        -0.000306     -0.004385     -0.003314
      5.62374      4.24189     12.05281        -0.003062      0.001220     -0.005718
      5.62430      4.24357     18.95021         0.004790      0.000418      0.005960
      1.71093      5.50030      1.66510         0.010487     -0.000197     -0.007699
      1.71428      5.54509      8.54191        -0.008817     -0.001020      0.005328
      1.71138      5.51622     15.50362        -0.000024     -0.001458      0.002025
      3.08493      2.78455      5.17110         0.010707      0.010932      0.008222
      3.07661      2.74582     12.09622         0.001244     -0.009212      0.001621
      3.06364      2.73618     18.99665        -0.002906     -0.000753     -0.006492
     -0.85529      6.98958      1.70745        -0.006468     -0.006867      0.012628
     -0.87705      6.98911      8.59802         0.002956      0.002344     -0.008610
     -0.85210      6.99273     15.52405         0.000349     -0.006383     -0.004970
      5.67290      1.29332      5.11869         0.005217      0.004440      0.001889
      5.66131      1.28218     12.06873        -0.003615     -0.007632      0.005993
      5.64138      1.27889     18.96897         0.005510      0.009956     -0.001867
      5.00163      1.03657      1.59003         0.001705      0.009304      0.007420
      5.07213      1.00170      8.60763         0.000145      0.003786      0.001941
      5.02939      1.03311     15.47254        -0.004170      0.000103     -0.010026
     -0.21889      7.26631      5.25426        -0.007197     -0.004424     -0.000132
     -0.24855      7.25079     12.00927        -0.004336      0.002775     -0.003358
     -0.25029      7.24237     18.96951         0.001496     -0.003547     -0.003555
      6.15161      3.85629      1.65746         0.002947     -0.001665      0.005751
      6.15147      3.81848      8.70503         0.003895      0.007665      0.000769
      6.14696      3.82991     15.50737         0.000641      0.004158      0.000711
     -1.36194      4.48700      5.05502        -0.000692      0.005089      0.001055
     -1.36761      4.42499     11.95789         0.001947     -0.006446     -0.005851
     -1.37202      4.43897     18.91733         0.010148      0.004759     -0.002891
      3.14850      3.37666      1.61703        -0.004755      0.008643     -0.001534
      3.15307      3.42027      8.69379         0.001243     -0.002812     -0.011865
      3.16521      3.40397     15.48983         0.006583     -0.003721      0.007291
      1.60366      4.86901      5.10719        -0.008149     -0.005767     -0.003582
      1.64305      4.86943     11.97048         0.001077      0.004356      0.001156
      1.62133      4.86002     18.93923        -0.000835     -0.000186      0.000907
      4.74754      8.26865      1.96866        -0.000209     -0.000344      0.002903
      0.06212      0.00206      8.32452        -0.012789     -0.005244     -0.005386
      0.00739      0.00001     15.73945        -0.007708     -0.001864     -0.007298
      4.68057      8.26515      5.30015        -0.019008      0.005833     -0.009203
      0.01039      0.00175     12.44737         0.000741      0.002392     -0.014164
      4.77273      8.27067     19.18773         0.005251     -0.001640      0.001512
      1.17537      2.06060      1.69231        -0.002705     -0.002606     -0.000892
      1.20465      2.06251      8.63599         0.000267      0.001514      0.006571
      1.20362      2.07916     15.50635         0.002459     -0.006022      0.012135
      3.60796      6.06525      5.07828         0.009293     -0.005201      0.000043
      3.60667      6.22966     12.04249        -0.005385      0.005453     -0.002118
      3.57480      6.19785     18.94178         0.007974      0.001669      0.005597
      7.14377      0.01356      1.66511         0.002584     -0.002602     -0.000768
      2.46188      8.26183      8.61226         0.000710     -0.000090     -0.000334
      2.38318      8.27150     15.49875        -0.006643     -0.002826     -0.000265
      2.35172      0.00916      5.18012        -0.008690     -0.002605     -0.003811
     -2.40842      8.26888     12.05550         0.006331      0.008097      0.005182
      2.39027      0.00206     18.96564         0.002751     -0.001965      0.000561
     -3.59210      6.22173      1.67432         0.002294     -0.002728     -0.001748
      5.97152      6.20023      8.62335         0.006377     -0.001650     -0.000760
     -3.57166      6.19353     15.49868         0.001338      0.005048      0.010021
     -1.20700      2.15844      5.10489        -0.006375     -0.010149      0.001906
     -1.16665      2.04697     12.05187        -0.001802      0.002138      0.003363
     -1.19417      2.07614     18.95279        -0.002540     -0.001283      0.002791
     -0.03709      5.48399      6.87786         0.002508     -0.012141     -0.011019
     -0.00459      5.50200     13.77334        -0.003516     -0.005028      0.002215
     -0.01807      5.49327     20.69806         0.003335      0.006311     -0.007768
      4.80488      2.76435      6.88207         0.006717     -0.006198     -0.008769
      4.79647      2.76777     13.77295         0.000965      0.009871      0.012914
      4.80376      2.78144     20.66033        -0.003079      0.019632     -0.003235
      4.76645      2.73748      3.40195         0.004323     -0.026033     -0.002473
      4.75748      2.70344     10.36133         0.006115      0.022124      0.007442
      4.76365      2.74210     17.23920         0.003686     -0.002825     -0.000243
      0.05264      5.59449      3.40083        -0.010664     -0.015648     -0.010015
      0.02610      5.53937     10.29099        -0.007051      0.003713      0.007576
      0.01426      5.52996     17.21675         0.005009     -0.004988      0.009072
      3.65763      0.24552      1.69536        -0.001988     -0.010374      0.003746
      3.70029      0.25333      8.59706        -0.010293      0.003522     -0.006043
      3.67725      0.24964     15.51342        -0.002910      0.007652      0.000243
      1.13680      8.03558      5.13633        -0.000970      0.009659     -0.011013
      1.11006      8.02005     12.06005        -0.002975     -0.005317     -0.006113
      1.10492      8.02012     18.96854        -0.006610      0.004569     -0.001038
      7.50064      3.07010      1.68997        -0.006137     -0.000205      0.010324
      7.51125      3.05362      8.60896         0.005385      0.007780      0.015114
      7.50366      3.05378     15.52024         0.001415     -0.005690     -0.005541
     -2.72902      5.24111      5.13056         0.005230      0.002769      0.013245
     -2.71570      5.20882     12.04779        -0.013087      0.001773      0.008349
     -2.72470      5.22075     18.95428         0.004504     -0.003871     -0.002530
      3.15266      4.93743      1.65003         0.011915      0.001216      0.009309
      3.15901      4.97795      8.58148         0.007040     -0.006014      0.004744
      3.15998      4.96685     15.50243        -0.003396     -0.001344      0.003232
      1.62669      3.30578      5.15926        -0.003630      0.004906      0.005325
      1.63366      3.31106     12.06880         0.006924     -0.001539     -0.001402
      1.61819      3.29791     18.97614         0.000828     -0.002985      0.001462
      3.96183      8.20135      5.96872         0.006658     -0.004666     -0.053004
      0.00434      0.00083     13.42583        -0.006337     -0.004684     -0.019036
      4.76106      8.26683     20.16582        -0.002106      0.005258      0.004340
      4.69651      8.26522      2.94910         0.004531     -0.004043     -0.001512
      0.20998      0.02107      7.35318         0.010041     -0.005975      0.024635
      4.77334      8.27073     16.71799         0.009761     -0.000577     -0.008802
 -----------------------------------------------------------------------------------
    total drift:                                0.006999     -0.008212      0.007295


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61090467 eV

  energy  without entropy=     -934.61090467  energy(sigma->0) =     -934.61090467
 


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


    POTLOK:  cpu time    0.04: real time    0.05


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


 stress matrix after NEB project (eV)
    -47.35757      0.73138     -0.45176
      0.73138    -43.29322     -0.21309
     -0.45176     -0.21309    -45.83877
  FORCES: max atom, RMS     0.053623    0.012014
  FORCE total and by dimension    0.138030    0.053004
  Stress total and by dimension   78.865735   47.357573


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


    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   :      61345.50 KBytes
  max/ min on nodes  :       5746.76       4787.59

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   36.46: real time   36.66


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.75: 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    1.84

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.2309999E-03  (-0.2229090E-02)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8629440 magnetization 

 Broyden mixing:
  rms(total) = 0.57485E-02    rms(broyden)= 0.57389E-02
  rms(prec ) = 0.58246E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.73352246
  -Hartree energ DENC   =    -17286.35295399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62177039
  PAW double counting   =    101755.58115411  -101751.88373045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.49125479
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61113480 eV

  energy without entropy =     -934.61113480  energy(sigma->0) =     -934.61113480


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




----------------------------------------- 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    0.05
    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) :-0.7381955E-04  (-0.9108951E-04)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8625584 magnetization 

 Broyden mixing:
  rms(total) = 0.19604E-02    rms(broyden)= 0.19558E-02
  rms(prec ) = 0.20521E-02
  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  =    -49544.73352246
  -Hartree energ DENC   =    -17286.34168498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62091283
  PAW double counting   =    101751.81472232  -101748.11270570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50633302
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61120862 eV

  energy without entropy =     -934.61120862  energy(sigma->0) =     -934.61120862


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




----------------------------------------- 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    0.95: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.1009503E-04  (-0.3344186E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8622229 magnetization 

 Broyden mixing:
  rms(total) = 0.10919E-02    rms(broyden)= 0.10910E-02
  rms(prec ) = 0.11469E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5086
  1.0216  1.9955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.73352246
  -Hartree energ DENC   =    -17286.34970903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62155522
  PAW double counting   =    101751.08984329  -101747.38053937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50622857
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61119852 eV

  energy without entropy =     -934.61119852  energy(sigma->0) =     -934.61119852


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




----------------------------------------- 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    0.80: real time    0.80
    ORTHCH:  cpu time    0.16: real time    0.16
       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    1.39

 eigenvalue-minimisations  :  4361
 total energy-change (2. order) : 0.1578825E-05  (-0.1251186E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8619985 magnetization 

 Broyden mixing:
  rms(total) = 0.30752E-03    rms(broyden)= 0.30707E-03
  rms(prec ) = 0.32740E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3926
  2.1939  0.9920  0.9920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.73352246
  -Hartree energ DENC   =    -17286.35147656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62165290
  PAW double counting   =    101750.19331008  -101746.47323494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51532835
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61119695 eV

  energy without entropy =     -934.61119695  energy(sigma->0) =     -934.61119695


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.47: 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  :  2508
 total energy-change (2. order) : 0.3444438E-07  (-0.1590936E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8619985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.73352246
  -Hartree energ DENC   =    -17286.35259373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62166189
  PAW double counting   =    101749.91330470  -101746.19035838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51709133
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61119691 eV

  energy without entropy =     -934.61119691  energy(sigma->0) =     -934.61119691


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




 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 -71.4932       2 -71.4950       3 -71.4765       4 -71.5779       5 -71.4651
       6 -71.4730       7 -71.5187       8 -71.4670       9 -71.4829      10 -71.5383
      11 -71.4606      12 -71.4677      13 -71.5307      14 -71.4797      15 -71.4843
      16 -71.5177      17 -71.4778      18 -71.4714      19 -71.5081      20 -71.5096
      21 -71.5091      22 -71.4767      23 -71.5014      24 -71.4620      25 -71.5706
      26 -71.5024      27 -71.4950      28 -71.5079      29 -71.5010      30 -71.4631
      31 -71.5435      32 -71.5033      33 -71.4873      34 -71.5430      35 -71.4783
      36 -71.4566      37 -71.7107      38 -71.7367      39 -71.6891      40 -71.7805
      41 -71.7138      42 -71.7247      43 -71.7366      44 -71.7359      45 -71.6922
      46 -71.7470      47 -71.7311      48 -71.7238      49 -71.7277      50 -71.7344
      51 -71.6920      52 -71.6851      53 -71.7483      54 -71.7231      55 -71.7096
      56 -71.7035      57 -71.6868      58 -71.6936      59 -71.7015      60 -71.7026
      61 -71.7054      62 -71.6994      63 -71.6872      64 -71.8097      65 -71.6863
      66 -71.7013      67 -71.7059      68 -71.6984      69 -71.6859      70 -71.7712
      71 -71.6976      72 -71.6980      73 -71.1128      74 -71.0091      75 -71.1896
      76 -71.2668      77 -71.0781      78 -71.2031      79 -44.6234      80 -44.5854
      81 -44.5981      82 -44.7288      83 -44.6121      84 -44.5866      85 -44.5985
      86 -44.6635      87 -44.6070      88 -44.8434      89 -44.6134      90 -44.6146
      91 -44.6414      92 -44.5586      93 -44.6011      94 -44.6334      95 -44.6089
      96 -44.5919      97 -44.8579      98 -44.9315      99 -44.9087     100 -44.9428
     101 -44.8063     102 -44.7927     103 -44.9273     104 -44.8667     105 -44.8859
     106 -44.8345     107 -44.8666     108 -44.8213     109 -86.5518     110 -86.5566
     111 -86.5256     112 -86.5731     113 -86.5503     114 -86.5482     115 -86.5534
     116 -86.5487     117 -86.5268     118 -86.6175     119 -86.5390     120 -86.5430
     121 -86.5710     122 -86.5471     123 -86.5253     124 -86.5867     125 -86.5472
     126 -86.5432     127 -36.1041     128 -35.7405     129 -35.9437     130 -35.6926
     131 -35.6269     132 -35.9092
 
 
 
 E-fermi :   2.0739     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0536      2.00000
      2     -36.0396      2.00000
      3     -36.0352      2.00000
      4     -36.0219      2.00000
      5     -36.0008      2.00000
      6     -35.9915      2.00000
      7     -35.9874      2.00000
      8     -35.9746      2.00000
      9     -35.9544      2.00000
     10     -35.9530      2.00000
     11     -35.9400      2.00000
     12     -35.9263      2.00000
     13     -35.9165      2.00000
     14     -35.8574      2.00000
     15     -35.7833      2.00000
     16     -35.7655      2.00000
     17     -35.7638      2.00000
     18     -35.7466      2.00000
     19     -35.7386      2.00000
     20     -35.7366      2.00000
     21     -35.7336      2.00000
     22     -35.7317      2.00000
     23     -35.7306      2.00000
     24     -35.7254      2.00000
     25     -35.7252      2.00000
     26     -35.7226      2.00000
     27     -35.7183      2.00000
     28     -35.7131      2.00000
     29     -35.7105      2.00000
     30     -35.6851      2.00000
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    249      -2.6176      2.00000
    250      -2.6047      2.00000
    251      -2.5911      2.00000
    252      -2.5807      2.00000
    253      -2.5617      2.00000
    254      -2.5403      2.00000
    255      -2.5002      2.00000
    256      -2.4882      2.00000
    257      -2.4647      2.00000
    258      -2.4509      2.00000
    259      -2.4400      2.00000
    260      -2.4357      2.00000
    261      -2.4258      2.00000
    262      -2.4200      2.00000
    263      -2.4066      2.00000
    264      -2.3927      2.00000
    265      -2.3682      2.00000
    266      -2.3551      2.00000
    267      -2.3416      2.00000
    268      -2.3342      2.00000
    269      -2.3287      2.00000
    270      -2.3206      2.00000
    271      -2.2629      2.00000
    272      -2.2553      2.00000
    273      -2.1949      2.00000
    274      -2.0851      2.00000
    275      -1.9798      2.00000
    276      -1.7731      2.00000
    277      -1.0694      2.00000
    278      -1.0073      2.00000
    279      -0.9895      2.00000
    280      -0.9858      2.00000
    281      -0.9792      2.00000
    282      -0.9659      2.00000
    283      -0.9587      2.00000
    284      -0.8481      2.00000
    285      -0.8366      2.00000
    286      -0.8262      2.00000
    287      -0.7969      2.00000
    288      -0.7947      2.00000
    289      -0.7851      2.00000
    290      -0.7754      2.00000
    291      -0.7521      2.00000
    292      -0.6984      2.00000
    293      -0.6746      2.00000
    294      -0.6272      2.00000
    295      -0.6167      2.00000
    296      -0.5931      2.00000
    297      -0.5829      2.00000
    298      -0.5713      2.00000
    299      -0.5642      2.00000
    300      -0.5575      2.00000
    301      -0.5538      2.00000
    302      -0.5393      2.00000
    303      -0.5178      2.00000
    304      -0.4983      2.00000
    305      -0.4881      2.00000
    306      -0.4848      2.00000
    307      -0.4701      2.00000
    308      -0.4665      2.00000
    309      -0.4651      2.00000
    310      -0.4472      2.00000
    311      -0.4293      2.00000
    312      -0.4288      2.00000
    313      -0.4139      2.00000
    314      -0.4010      2.00000
    315      -0.3920      2.00000
    316      -0.3585      2.00000
    317      -0.3424      2.00000
    318      -0.3282      2.00000
    319      -0.3263      2.00000
    320      -0.3230      2.00000
    321      -0.3074      2.00000
    322      -0.2999      2.00000
    323      -0.2877      2.00000
    324      -0.2534      2.00000
    325      -0.2498      2.00000
    326      -0.2445      2.00000
    327      -0.2103      2.00000
    328      -0.2006      2.00000
    329      -0.1932      2.00000
    330      -0.1568      2.00000
    331      -0.1126      2.00000
    332      -0.0836      2.00000
    333      -0.0545      2.00000
    334      -0.0415      2.00000
    335      -0.0383      2.00000
    336      -0.0345      2.00000
    337       0.0258      2.00000
    338       0.0441      2.00000
    339       0.0644      2.00000
    340       0.1016      2.00000
    341       0.1058      2.00000
    342       0.1140      2.00000
    343       0.1499      2.00000
    344       0.1544      2.00000
    345       0.1582      2.00000
    346       0.1657      2.00000
    347       0.1690      2.00000
    348       0.1856      2.00000
    349       0.2053      2.00000
    350       0.2085      2.00000
    351       0.2245      2.00000
    352       0.2326      2.00000
    353       0.2722      2.00000
    354       0.3123      2.00000
    355       0.3206      2.00000
    356       0.3358      2.00000
    357       0.3381      2.00000
    358       0.4252      2.00000
    359       0.4314      2.00000
    360       0.4525      2.00000
    361       0.4725      2.00000
    362       0.4867      2.00000
    363       0.5032      2.00000
    364       0.5114      2.00000
    365       0.5177      2.00000
    366       0.5619      2.00000
    367       0.8371      2.00000
    368       0.9032      2.00000
    369       0.9132      2.00000
    370       0.9209      2.00000
    371       0.9444      2.00000
    372       0.9822      2.00000
    373       1.0431      2.00000
    374       1.0484      2.00000
    375       1.0658      2.00000
    376       1.0811      2.00000
    377       1.0874      2.00000
    378       1.1025      2.00000
    379       1.1459      2.00000
    380       1.1479      2.00000
    381       1.1528      2.00000
    382       1.1609      2.00000
    383       1.1846      2.00000
    384       1.1890      2.00000
    385       1.1947      2.00000
    386       1.2081      2.00000
    387       1.2243      2.00000
    388       1.2287      2.00000
    389       1.2461      2.00000
    390       1.2560      2.00000
    391       1.2669      2.00000
    392       1.2747      2.00000
    393       1.2854      2.00000
    394       1.2997      2.00000
    395       1.3157      2.00000
    396       1.3299      2.00000
    397       1.3455      2.00000
    398       1.3494      2.00000
    399       1.3509      2.00000
    400       1.3621      2.00000
    401       1.3720      2.00000
    402       1.3917      2.00000
    403       1.4039      2.00000
    404       1.4074      2.00000
    405       1.4373      2.00000
    406       1.4408      2.00000
    407       1.4576      2.00000
    408       1.4720      2.00000
    409       1.4817      2.00000
    410       1.4938      2.00000
    411       1.5044      2.00000
    412       1.5174      2.00000
    413       1.5389      2.00000
    414       1.5491      2.00000
    415       1.5536      2.00000
    416       1.5641      2.00000
    417       1.5794      2.00000
    418       1.5814      2.00000
    419       1.5948      2.00000
    420       1.6095      2.00000
    421       1.6113      2.00000
    422       1.6261      2.00000
    423       1.6378      2.00000
    424       1.6521      2.00000
    425       1.6751      2.00000
    426       1.7305      2.00000
    427       1.7578      2.00000
    428       1.7731      2.00000
    429       1.7950      2.00000
    430       1.8017      2.00000
    431       1.8099      2.00000
    432       1.8204      2.00000
    433       7.6875      0.00000
    434       8.1019      0.00000
    435       8.1378      0.00000
    436       8.2042      0.00000
    437       8.2757      0.00000
    438       8.4213      0.00000
    439       8.4342      0.00000
    440       8.4495      0.00000
    441       8.4755      0.00000
    442       8.4895      0.00000
    443       8.5083      0.00000
    444       8.5496      0.00000
    445       8.5615      0.00000
    446       8.6076      0.00000
    447       8.6157      0.00000
    448       8.6484      0.00000
    449       8.6947      0.00000
    450       8.7559      0.00000
    451       8.7717      0.00000
    452       8.7958      0.00000
    453       8.8061      0.00000
    454       8.8292      0.00000
    455       8.8628      0.00000
    456       8.8795      0.00000
    457       8.8891      0.00000
    458       8.9124      0.00000
    459       8.9215      0.00000
    460       8.9291      0.00000
    461       8.9589      0.00000
    462       8.9677      0.00000
    463       8.9914      0.00000
    464       8.9998      0.00000
    465       9.0301      0.00000
    466       9.0560      0.00000
    467       9.0692      0.00000
    468       9.0805      0.00000
    469       9.1249      0.00000
    470       9.1317      0.00000
    471       9.1464      0.00000
    472       9.1556      0.00000
    473       9.1787      0.00000
    474       9.1877      0.00000
    475       9.2078      0.00000
    476       9.2352      0.00000
    477       9.2386      0.00000
    478       9.2532      0.00000
    479       9.2570      0.00000
    480       9.2786      0.00000
    481       9.3112      0.00000
    482       9.3260      0.00000
    483       9.3286      0.00000
    484       9.3383      0.00000
    485       9.3418      0.00000
    486       9.3522      0.00000
    487       9.3600      0.00000
    488       9.3833      0.00000
    489       9.3967      0.00000
    490       9.4020      0.00000
    491       9.4051      0.00000
    492       9.4241      0.00000
    493       9.4276      0.00000
    494       9.4337      0.00000
    495       9.4460      0.00000
    496       9.4576      0.00000
    497       9.4667      0.00000
    498       9.4780      0.00000
    499       9.4852      0.00000
    500       9.5001      0.00000
    501       9.5050      0.00000
    502       9.5112      0.00000
    503       9.5179      0.00000
    504       9.5572      0.00000
    505       9.5749      0.00000
    506       9.5874      0.00000
    507       9.5986      0.00000
    508       9.6271      0.00000
    509       9.6460      0.00000
    510       9.6641      0.00000
    511       9.6975      0.00000
    512       9.7208      0.00000
    513       9.7401      0.00000
    514       9.7658      0.00000
    515       9.7942      0.00000
    516       9.8082      0.00000
    517       9.8387      0.00000
    518       9.8629      0.00000
    519       9.9196      0.00000
    520       9.9372      0.00000
    521       9.9616      0.00000
    522      10.0148      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.075
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.075  10.354
 -0.025   0.032  10.300  -0.029  -0.027 -12.242   0.039   0.036
  0.081  -0.104  -0.029  10.403   0.075   0.039 -12.381  -0.100
  0.059  -0.075  -0.027   0.075  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.245   0.179  -0.033   0.108   0.079
  0.523   0.138  -0.071   0.229   0.167  -0.018   0.059   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.030  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.167  -0.046   0.117   2.275  -0.031   0.084   0.316
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.030   0.373   0.084  -0.009   0.068   0.025
  0.079   0.043  -0.031   0.084   0.316  -0.009   0.025   0.051


------------------------ 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  -16800.91996-16858.57048-15885.71107    28.58611    43.95228   -30.30400
  Hartree  5632.40555  5602.89754  6051.05332    13.48477    26.00591    -4.61468
  E(xc)   -4053.03216 -4053.27959 -4048.66954     0.10427     0.02150    -0.23748
  Local   -2086.70502 -2010.72145 -3354.82829   -40.55659   -69.73904    20.70311
  n-local -2179.86675 -2180.99468 -2195.77941    -0.19769     0.56342     0.99243
  augment  1163.50611  1164.39771  1164.61132    -0.00885    -0.09560     0.82760
  Kinetic 15118.23648 15133.97954 15064.53926    -0.68622    -0.91392    12.16799
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.41464   -43.33029   -45.82328     0.72581    -0.20544    -0.46505
  in kB     -46.36550   -42.37152   -44.80935     0.70975    -0.20090    -0.45476
  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
 -----------------------------------------------------------------------------------------------
   0.972E+02 0.566E+01 0.102E+03   -.116E+03 0.255E+01 -.128E+03   0.191E+02 -.820E+01 0.263E+02   0.151E-03 0.405E-03 0.144E-04
   0.813E+02 -.312E+01 0.942E+02   -.976E+02 0.140E+02 -.121E+03   0.163E+02 -.109E+02 0.271E+02   -.373E-03 -.147E-03 -.379E-03
   0.926E+02 0.539E+01 0.108E+03   -.110E+03 0.385E+01 -.135E+03   0.177E+02 -.925E+01 0.269E+02   -.293E-03 -.602E-04 0.611E-03
   -.796E+02 0.416E+01 -.108E+03   0.976E+02 -.134E+02 0.134E+03   -.181E+02 0.920E+01 -.258E+02   0.476E-03 0.294E-03 -.693E-03
   -.853E+02 0.215E+01 -.954E+02   0.101E+03 -.131E+02 0.123E+03   -.162E+02 0.110E+02 -.276E+02   0.777E-04 0.137E-04 0.185E-02
   -.895E+02 -.134E+00 -.100E+03   0.107E+03 -.103E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.247E-04 -.107E-04 -.295E-03
   -.523E+02 0.791E+02 0.102E+03   0.530E+02 -.986E+02 -.129E+03   -.765E+00 0.196E+02 0.269E+02   -.354E-03 -.338E-03 -.805E-03
   -.393E+02 0.696E+02 0.906E+02   0.380E+02 -.881E+02 -.119E+03   0.131E+01 0.186E+02 0.281E+02   -.234E-03 0.143E-03 -.496E-03
   -.506E+02 0.757E+02 0.109E+03   0.511E+02 -.952E+02 -.136E+03   -.479E+00 0.195E+02 0.272E+02   -.422E-04 0.184E-03 0.714E-03
   0.411E+02 -.711E+02 -.110E+03   -.402E+02 0.896E+02 0.139E+03   -.896E+00 -.185E+02 -.282E+02   0.147E-03 0.120E-03 -.707E-03
   0.408E+02 -.723E+02 -.953E+02   -.389E+02 0.910E+02 0.123E+03   -.186E+01 -.187E+02 -.278E+02   -.136E-03 -.498E-03 0.644E-03
   0.441E+02 -.746E+02 -.101E+03   -.433E+02 0.938E+02 0.129E+03   -.856E+00 -.192E+02 -.276E+02   0.105E-03 0.273E-03 0.317E-03
   -.434E+02 -.881E+02 0.101E+03   0.606E+02 0.989E+02 -.128E+03   -.172E+02 -.107E+02 0.268E+02   0.263E-04 -.109E-03 -.505E-03
   -.423E+02 -.697E+02 0.875E+02   0.598E+02 0.774E+02 -.115E+03   -.175E+02 -.766E+01 0.275E+02   0.199E-03 -.226E-03 -.491E-03
   -.423E+02 -.818E+02 0.109E+03   0.592E+02 0.919E+02 -.136E+03   -.169E+02 -.101E+02 0.270E+02   0.400E-03 0.653E-04 0.636E-03
   0.408E+02 0.762E+02 -.111E+03   -.581E+02 -.853E+02 0.138E+03   0.173E+02 0.911E+01 -.278E+02   0.348E-03 0.137E-03 -.467E-03
   0.446E+02 0.718E+02 -.951E+02   -.621E+02 -.794E+02 0.123E+03   0.175E+02 0.762E+01 -.277E+02   -.533E-03 -.455E-04 0.112E-02
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.175E+02 0.885E+01 -.273E+02   0.199E-03 0.859E-04 0.125E-03
   -.876E+02 -.242E+01 0.982E+02   0.103E+03 -.856E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   0.223E-03 0.315E-03 -.893E-03
   -.100E+03 -.873E+01 0.102E+03   0.118E+03 -.456E+00 -.129E+03   -.176E+02 0.919E+01 0.268E+02   0.408E-03 0.913E-04 -.634E-04
   -.917E+02 -.524E+01 0.104E+03   0.109E+03 -.439E+01 -.131E+03   -.168E+02 0.963E+01 0.271E+02   -.208E-03 -.848E-04 0.255E-03
   0.836E+02 0.162E+01 -.107E+03   -.987E+02 0.904E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.631E-04 0.151E-03 -.103E-02
   0.992E+02 0.102E+02 -.108E+03   -.116E+03 -.309E+00 0.135E+03   0.168E+02 -.987E+01 -.271E+02   -.594E-03 0.232E-03 0.138E-02
   0.887E+02 0.265E+01 -.991E+02   -.105E+03 0.789E+01 0.126E+03   0.162E+02 -.105E+02 -.274E+02   -.363E-04 0.181E-03 0.578E-03
   0.444E+02 -.835E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.161E+01 -.206E+02 0.267E+02   0.244E-03 0.792E-03 -.109E-02
   0.587E+02 -.877E+02 0.100E+03   -.602E+02 0.108E+03 -.126E+03   0.147E+01 -.206E+02 0.261E+02   -.368E-03 0.137E-03 0.205E-03
   0.501E+02 -.809E+02 0.104E+03   -.508E+02 0.101E+03 -.131E+03   0.650E+00 -.202E+02 0.268E+02   -.603E-04 0.376E-03 -.208E-03
   -.434E+02 0.776E+02 -.976E+02   0.420E+02 -.975E+02 0.124E+03   0.144E+01 0.199E+02 -.269E+02   -.919E-04 -.103E-03 -.346E-03
   -.572E+02 0.858E+02 -.109E+03   0.591E+02 -.106E+03 0.135E+03   -.199E+01 0.206E+02 -.263E+02   -.407E-03 0.712E-04 -.286E-03
   -.455E+02 0.775E+02 -.977E+02   0.448E+02 -.973E+02 0.125E+03   0.685E+00 0.198E+02 -.271E+02   -.154E-03 0.262E-03 0.231E-03
   0.395E+02 0.834E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.112E+02 0.270E+02   0.106E-03 0.110E-03 -.715E-03
   0.464E+02 0.930E+02 0.100E+03   -.632E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   -.204E-03 -.330E-03 0.251E-03
   0.422E+02 0.827E+02 0.104E+03   -.588E+02 -.932E+02 -.131E+03   0.166E+02 0.105E+02 0.270E+02   -.221E-03 -.590E-03 0.777E-05
   -.416E+02 -.763E+02 -.919E+02   0.591E+02 0.849E+02 0.119E+03   -.175E+02 -.857E+01 -.266E+02   -.438E-03 0.212E-03 -.418E-03
   -.453E+02 -.904E+02 -.110E+03   0.616E+02 0.103E+03 0.137E+03   -.163E+02 -.122E+02 -.266E+02   0.312E-03 -.161E-03 -.153E-03
   -.433E+02 -.774E+02 -.976E+02   0.605E+02 0.868E+02 0.125E+03   -.172E+02 -.936E+01 -.272E+02   0.429E-03 -.352E-03 0.321E-03
   -.650E+02 -.281E+02 -.814E+01   0.912E+02 0.475E+02 0.930E+01   -.261E+02 -.194E+02 -.116E+01   0.310E-03 0.551E-03 -.483E-03
   -.632E+02 -.235E+02 -.123E+02   0.884E+02 0.428E+02 0.125E+02   -.252E+02 -.194E+02 -.242E+00   0.210E-03 -.334E-04 -.260E-03
   -.630E+02 -.263E+02 0.332E+01   0.887E+02 0.459E+02 -.316E+01   -.257E+02 -.196E+02 -.163E+00   0.173E-03 0.379E-04 0.864E-03
   0.551E+02 0.348E+02 -.290E+01   -.802E+02 -.553E+02 0.281E+01   0.251E+02 0.205E+02 0.904E-01   -.194E-03 -.422E-03 -.894E-03
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 -----------------------------------------------------------------------------------------------
   0.159E+02 0.108E+00 -.898E+02   -.161E-12 0.343E-12 0.384E-12   -.159E+02 -.119E+00 0.898E+02   -.180E-02 0.194E-02 -.107E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75229      0.62894      0.49396         0.006783      0.007531      0.002214
      2.92103      0.73918      7.34419        -0.016674      0.003876      0.005378
      2.83470      0.67427     14.27929        -0.009180     -0.008956      0.000035
      2.05964      7.63388      6.32761        -0.003245      0.007451     -0.003960
      1.86434      7.53686     13.32589        -0.009292     -0.003098      0.002645
      1.90561      7.56097     20.21561        -0.002361      0.002117     -0.003353
      7.54354      2.14278      0.44242        -0.007503      0.001617      0.003005
      7.46692      2.20914      7.30670        -0.005484      0.008342      0.006540
      7.53806      2.13348     14.26776         0.002979      0.004549     -0.007264
     -2.69857      6.10456      6.42067        -0.000728      0.001891      0.007131
     -2.64973      6.07253     13.33689         0.001341     -0.005909      0.004614
     -2.70236      6.10890     20.22729         0.003345     -0.001546     -0.001471
      3.95141      5.44929      0.42063         0.007480     -0.000724      0.002324
      3.95974      5.33297      7.29807        -0.000059     -0.003309     -0.000593
      3.95380      5.45507     14.25859        -0.001185      0.001085      0.001468
      0.83350      2.88548      6.42582         0.007488     -0.000826      0.008952
      0.83440      2.94317     13.34815        -0.006104      0.006879     -0.002607
      0.81115      2.87252     20.23315         0.004131      0.003649      0.004747
      1.82626      7.52880      3.83614         0.002070      0.002081     -0.001820
      1.95342      7.59276     10.82613         0.000725      0.002117     -0.003529
      1.90687      7.57280     17.71344        -0.005851     -0.001316     -0.000403
      2.95248      0.72692      2.99370        -0.004602      0.004732     -0.002360
      2.90498      0.71884      9.85027        -0.000329     -0.005387      0.008823
      2.91849      0.72723     16.78201         0.002375      0.002762      0.001973
     -2.81534      6.21355      3.92349         0.000968      0.005956      0.008504
     -2.79842      6.18892     10.84438        -0.005638      0.000093      0.002414
     -2.76788      6.16991     17.72544         0.001505     -0.002912     -0.001618
      7.45728      2.15032      2.94114         0.004503     -0.000828      0.004669
      7.61150      2.07059      9.80692        -0.008647     -0.005289      0.000298
      7.49349      2.13268     16.76973        -0.001113      0.001599     -0.001987
      0.85036      2.76745      3.92681         0.002396     -0.003033      0.004802
      0.84602      2.74325     10.85660         0.001177     -0.000956      0.001323
      0.83895      2.79018     17.73155        -0.005030     -0.008752      0.005611
      3.94933      5.35173      2.91748        -0.004069      0.007652      0.009793
      3.93732      5.56081      9.79166         0.009978     -0.000677     -0.003836
      3.94776      5.41895     16.76094         0.006549     -0.006567     -0.000202
     -0.83874      4.03295      1.72305        -0.001383     -0.001060     -0.005715
     -0.84718      4.04426      8.61117         0.008116     -0.000288      0.004227
     -0.84947      4.03461     15.53154         0.001064     -0.001238      0.003714
      5.63803      4.24256      5.12906         0.004839      0.000196     -0.002814
      5.62368      4.24191     12.05270        -0.007084     -0.001391     -0.003983
      5.62439      4.24358     18.95033         0.004263     -0.000667      0.004745
      1.71114      5.50030      1.66495         0.008534      0.001572     -0.006522
      1.71411      5.54507      8.54201         0.001787     -0.005083      0.006027
      1.71138      5.51619     15.50366        -0.000244     -0.001747      0.002715
      3.08513      2.78476      5.17125         0.003563      0.012130      0.006892
      3.07664      2.74565     12.09625         0.001593     -0.008034      0.002441
      3.06359      2.73617     18.99653        -0.000055     -0.001666     -0.006122
     -0.85542      6.98945      1.70770        -0.005920     -0.006806      0.010485
     -0.87699      6.98916      8.59786         0.001168      0.003717     -0.008508
     -0.85210      6.99261     15.52396        -0.001168      0.003149     -0.003378
      5.67300      1.29340      5.11873         0.003677      0.007255     -0.000231
      5.66124      1.28204     12.06884        -0.003387     -0.004751      0.005251
      5.64148      1.27908     18.96893         0.004396      0.006234     -0.001922
      5.00166      1.03675      1.59018        -0.002941      0.002803      0.007425
      5.07214      1.00177      8.60766        -0.006344      0.002278      0.001282
      5.02931      1.03312     15.47235        -0.002437      0.002195     -0.008992
     -0.21902      7.26623      5.25425        -0.000735      0.001377     -0.002285
     -0.24864      7.25084     12.00920        -0.004076      0.000631     -0.003504
     -0.25026      7.24230     18.96944        -0.001145     -0.002007     -0.002760
      6.15167      3.85626      1.65758        -0.001336      0.000855      0.006401
      6.15154      3.81862      8.70505         0.004257      0.008692      0.002305
      6.14698      3.82999     15.50739         0.002770      0.001962      0.000183
     -1.36195      4.48710      5.05504         0.001905      0.002406      0.001150
     -1.36757      4.42487     11.95778        -0.007498     -0.001114     -0.004619
     -1.37183      4.43906     18.91727         0.007998      0.004237     -0.002573
      3.14841      3.37682      1.61700        -0.002131      0.003971     -0.000551
      3.15310      3.42022      8.69356         0.001825     -0.005086     -0.008896
      3.16533      3.40389     15.48997         0.004920     -0.002804      0.006337
      1.60350      4.86890      5.10712        -0.007567      0.000967     -0.003572
      1.64307      4.86951     11.97050         0.002594      0.000096      0.000778
      1.62131      4.86002     18.93925        -0.000205     -0.002052      0.000033
      4.74754      8.26864      1.96872         0.000184     -0.000596     -0.001585
      0.06187      0.00196      8.32442        -0.013647     -0.005086      0.016045
      0.00724     -0.00003     15.73931        -0.006918     -0.001594     -0.007855
      4.68020      8.26526      5.29997         0.011712      0.007737     -0.037094
      0.01040      0.00180     12.44710         0.000454      0.002014     -0.017650
      4.77283      8.27064     19.18776         0.004967     -0.001372      0.004050
      1.17532      2.06055      1.69229        -0.002517     -0.001593     -0.000109
      1.20465      2.06254      8.63611        -0.000432      0.001463      0.007116
      1.20366      2.07904     15.50659         0.001029     -0.004625      0.009308
      3.60814      6.06515      5.07828         0.007889     -0.005804      0.002400
      3.60656      6.22976     12.04245        -0.004838      0.005506     -0.002596
      3.57496      6.19789     18.94188         0.007078      0.001619      0.004790
      7.14382      0.01351      1.66509         0.002198     -0.003137     -0.001258
      2.46189      8.26183      8.61225        -0.000653     -0.000543     -0.002636
      2.38305      8.27144     15.49874        -0.006263     -0.003793     -0.000716
      2.35155      0.00911      5.18004        -0.008842     -0.001442     -0.003779
     -2.40830      8.26904     12.05560         0.005581      0.007872      0.002862
      2.39032      0.00202     18.96565         0.002188     -0.001475      0.001306
     -3.59206      6.22167      1.67428         0.002538     -0.001918     -0.000679
      5.97165      6.20020      8.62334         0.006318     -0.000941      0.000263
     -3.57164      6.19362     15.49888         0.001870      0.004372      0.007880
     -1.20712      2.15824      5.10493        -0.006215     -0.008980      0.004268
     -1.16668      2.04701     12.05194        -0.001576      0.002273      0.001898
     -1.19422      2.07612     18.95284        -0.002776     -0.001585      0.002733
     -0.03704      5.48376      6.87765         0.004308     -0.010088     -0.008052
     -0.00466      5.50190     13.77339        -0.003468     -0.005295      0.001587
     -0.01800      5.49339     20.69791         0.004262      0.005141     -0.006098
      4.80501      2.76423      6.88190         0.007403     -0.005112     -0.006369
      4.79649      2.76796     13.77320         0.001094      0.009485      0.010428
      4.80370      2.78182     20.66027        -0.003124      0.017489     -0.001682
      4.76654      2.73698      3.40190         0.002674     -0.024078     -0.001282
      4.75759      2.70387     10.36148         0.006006      0.018889      0.005333
      4.76372      2.74204     17.23920         0.003994     -0.001797     -0.000683
      0.05243      5.59419      3.40063        -0.009347     -0.015210     -0.008560
      0.02597      5.53944     10.29113        -0.007030      0.003717      0.005544
      0.01436      5.52986     17.21693         0.004646     -0.004458      0.006137
      3.65759      0.24532      1.69543         0.003734      0.000862      0.003831
      3.70010      0.25340      8.59695        -0.001096      0.002464      0.012904
      3.67719      0.24978     15.51342        -0.001303     -0.007727     -0.007135
      1.13679      8.03576      5.13612        -0.001605     -0.003725      0.005905
      1.11001      8.01995     12.05993         0.000531     -0.004621      0.000021
      1.10479      8.02021     18.96852        -0.000134      0.004695     -0.001910
      7.50052      3.07010      1.69017         0.003958     -0.000893     -0.002930
      7.51135      3.05377      8.60925        -0.000126      0.003813     -0.002168
      7.50369      3.05367     15.52013         0.003973      0.007018     -0.003487
     -2.72892      5.24117      5.13081        -0.003808      0.001388     -0.001332
     -2.71595      5.20885     12.04795         0.002409     -0.001354     -0.009226
     -2.72461      5.22067     18.95423         0.006081      0.001970     -0.000348
      3.15289      4.93745      1.65021         0.004383      0.004216      0.002667
      3.15915      4.97784      8.58157        -0.007036     -0.001096     -0.005152
      3.15992      4.96682     15.50249         0.002685     -0.000619     -0.003244
      1.62662      3.30587      5.15936         0.005602     -0.002960      0.006460
      1.63379      3.31103     12.06878        -0.002367      0.000274      0.000445
      1.61820      3.29785     18.97617        -0.003959     -0.001480     -0.000475
      3.96196      8.20126      5.96770        -0.021684     -0.006859     -0.023929
      0.00422      0.00074     13.42546        -0.006147     -0.004477     -0.014465
      4.76102      8.26693     20.16590        -0.001920      0.005148      0.001959
      4.69659      8.26514      2.94907         0.004211     -0.004049      0.002775
      0.21018      0.02096      7.35366         0.011568     -0.005320      0.002865
      4.77353      8.27072     16.71782         0.008991     -0.000544     -0.006997
 -----------------------------------------------------------------------------------
    total drift:                                0.007012     -0.008328      0.006880


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61119691 eV

  energy  without entropy=     -934.61119691  energy(sigma->0) =     -934.61119691
 
 d Force = 0.2884546E-03[ 0.209E-03, 0.368E-03]  d Energy = 0.2922366E-03-0.378E-05
 d Force = 0.9312140E-01[ 0.925E-01, 0.937E-01]  d Ewald  = 0.9312247E-01-0.107E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.41464      0.72581     -0.46505
      0.72581    -43.33029     -0.20544
     -0.46505     -0.20544    -45.82328
  FORCES: max atom, RMS     0.039661    0.010135
  FORCE total and by dimension    0.116438    0.037094
  Stress total and by dimension   78.911380   47.414641
 Steepest descent step on ions:
 trial-energy change:   -0.000292  1 .order   -0.000288   -0.000368   -0.000209
  (g-gl).g = 0.368E-03      g.g   = 0.368E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.368E-03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.32111  (harmonic =   2.32111) maximal distance =0.00110340
 next E    =  -934.611331   (d E  =  -0.00043)


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


    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   :      61344.35 KBytes
  max/ min on nodes  :       5746.46       4788.17

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.23: real time    9.27


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.86: real time    1.87
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.95: real time    1.96

 eigenvalue-minimisations  :  4518
 total energy-change (2. order) :-0.4568364E-04  (-0.3876366E-02)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8620486 magnetization 

 Broyden mixing:
  rms(total) = 0.76109E-02    rms(broyden)= 0.75981E-02
  rms(prec ) = 0.77104E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.85467209
  -Hartree energ DENC   =    -17286.26319472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62137687
  PAW double counting   =    101749.71719150  -101745.99191903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.48742755
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61124263 eV

  energy without entropy =     -934.61124263  energy(sigma->0) =     -934.61124263


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




----------------------------------------- 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  :  4176
 total energy-change (2. order) :-0.1123477E-03  (-0.1419943E-03)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8621470 magnetization 

 Broyden mixing:
  rms(total) = 0.25941E-02    rms(broyden)= 0.25882E-02
  rms(prec ) = 0.27160E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0819
  1.0819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.85467209
  -Hartree energ DENC   =    -17286.23310515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61924331
  PAW double counting   =    101744.45750930  -101740.73238668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51534604
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61135498 eV

  energy without entropy =     -934.61135498  energy(sigma->0) =     -934.61135498


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




----------------------------------------- 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    0.92: 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    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5220
 total energy-change (2. order) : 0.1634551E-04  (-0.5153106E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8619607 magnetization 

 Broyden mixing:
  rms(total) = 0.14287E-02    rms(broyden)= 0.14275E-02
  rms(prec ) = 0.15018E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5070
  1.0222  1.9918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.85467209
  -Hartree energ DENC   =    -17286.23860872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61987254
  PAW double counting   =    101743.36565545  -101739.63905823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51192997
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61133863 eV

  energy without entropy =     -934.61133863  energy(sigma->0) =     -934.61133863


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4296
 total energy-change (2. order) : 0.3245194E-05  (-0.2089849E-05)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8617828 magnetization 

 Broyden mixing:
  rms(total) = 0.40195E-03    rms(broyden)= 0.40134E-03
  rms(prec ) = 0.42930E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3967
  2.1836  1.0033  1.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.85467209
  -Hartree energ DENC   =    -17286.23624095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61988527
  PAW double counting   =    101742.07194562  -101738.34267308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51698254
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61133539 eV

  energy without entropy =     -934.61133539  energy(sigma->0) =     -934.61133539


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




----------------------------------------- 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    0.52: real time    0.52
    ORTHCH:  cpu time    0.11: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.02

 eigenvalue-minimisations  :  2693
 total energy-change (2. order) : 0.2699235E-06  (-0.2347979E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8617828 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.85467209
  -Hartree energ DENC   =    -17286.23369416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61967037
  PAW double counting   =    101741.66195886  -101737.93181728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52018320
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61133512 eV

  energy without entropy =     -934.61133512  energy(sigma->0) =     -934.61133512


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




 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 -71.4944       2 -71.4963       3 -71.4771       4 -71.5737       5 -71.4638
       6 -71.4741       7 -71.5182       8 -71.4626       9 -71.4846      10 -71.5402
      11 -71.4622      12 -71.4691      13 -71.5315      14 -71.4770      15 -71.4837
      16 -71.5171      17 -71.4762      18 -71.4725      19 -71.5091      20 -71.5094
      21 -71.5097      22 -71.4775      23 -71.4978      24 -71.4652      25 -71.5694
      26 -71.4997      27 -71.4968      28 -71.5107      29 -71.5009      30 -71.4646
      31 -71.5436      32 -71.5020      33 -71.4886      34 -71.5446      35 -71.4785
      36 -71.4576      37 -71.7111      38 -71.7360      39 -71.6879      40 -71.7791
      41 -71.7151      42 -71.7275      43 -71.7353      44 -71.7316      45 -71.6934
      46 -71.7449      47 -71.7320      48 -71.7261      49 -71.7309      50 -71.7315
      51 -71.6904      52 -71.6871      53 -71.7467      54 -71.7251      55 -71.7093
      56 -71.6997      57 -71.6889      58 -71.6918      59 -71.7010      60 -71.7054
      61 -71.7079      62 -71.6975      63 -71.6871      64 -71.8107      65 -71.6831
      66 -71.7035      67 -71.7064      68 -71.6972      69 -71.6871      70 -71.7714
      71 -71.6968      72 -71.6992      73 -71.1136      74 -71.0076      75 -71.1908
      76 -71.2663      77 -71.0774      78 -71.2048      79 -44.6240      80 -44.5839
      81 -44.5990      82 -44.7285      83 -44.6118      84 -44.5885      85 -44.5993
      86 -44.6601      87 -44.6078      88 -44.8442      89 -44.6115      90 -44.6168
      91 -44.6426      92 -44.5569      93 -44.6015      94 -44.6336      95 -44.6077
      96 -44.5935      97 -44.8562      98 -44.9301      99 -44.9099     100 -44.9406
     101 -44.8069     102 -44.7943     103 -44.9275     104 -44.8659     105 -44.8874
     106 -44.8348     107 -44.8641     108 -44.8214     109 -86.5533     110 -86.5547
     111 -86.5269     112 -86.5729     113 -86.5497     114 -86.5502     115 -86.5550
     116 -86.5468     117 -86.5272     118 -86.6179     119 -86.5383     120 -86.5455
     121 -86.5709     122 -86.5451     123 -86.5263     124 -86.5860     125 -86.5472
     126 -86.5449     127 -36.1170     128 -35.7416     129 -35.9444     130 -35.6944
     131 -35.6334     132 -35.9112
 
 
 
 E-fermi :   2.0962     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0517      2.00000
      2     -36.0383      2.00000
      3     -36.0351      2.00000
      4     -36.0231      2.00000
      5     -36.0023      2.00000
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    224      -3.0101      2.00000
    225      -2.9888      2.00000
    226      -2.9873      2.00000
    227      -2.9659      2.00000
    228      -2.9628      2.00000
    229      -2.9565      2.00000
    230      -2.9385      2.00000
    231      -2.9054      2.00000
    232      -2.8886      2.00000
    233      -2.8846      2.00000
    234      -2.8668      2.00000
    235      -2.8610      2.00000
    236      -2.8522      2.00000
    237      -2.8487      2.00000
    238      -2.8261      2.00000
    239      -2.8133      2.00000
    240      -2.8016      2.00000
    241      -2.7949      2.00000
    242      -2.7841      2.00000
    243      -2.7341      2.00000
    244      -2.6691      2.00000
    245      -2.6604      2.00000
    246      -2.6439      2.00000
    247      -2.6338      2.00000
    248      -2.6305      2.00000
    249      -2.6172      2.00000
    250      -2.6046      2.00000
    251      -2.5912      2.00000
    252      -2.5808      2.00000
    253      -2.5620      2.00000
    254      -2.5403      2.00000
    255      -2.5001      2.00000
    256      -2.4875      2.00000
    257      -2.4646      2.00000
    258      -2.4512      2.00000
    259      -2.4398      2.00000
    260      -2.4358      2.00000
    261      -2.4258      2.00000
    262      -2.4203      2.00000
    263      -2.4065      2.00000
    264      -2.3926      2.00000
    265      -2.3676      2.00000
    266      -2.3553      2.00000
    267      -2.3422      2.00000
    268      -2.3336      2.00000
    269      -2.3287      2.00000
    270      -2.3209      2.00000
    271      -2.2631      2.00000
    272      -2.2558      2.00000
    273      -2.1947      2.00000
    274      -2.0857      2.00000
    275      -1.9812      2.00000
    276      -1.7740      2.00000
    277      -1.0696      2.00000
    278      -1.0073      2.00000
    279      -0.9899      2.00000
    280      -0.9856      2.00000
    281      -0.9787      2.00000
    282      -0.9658      2.00000
    283      -0.9588      2.00000
    284      -0.8480      2.00000
    285      -0.8362      2.00000
    286      -0.8264      2.00000
    287      -0.7972      2.00000
    288      -0.7943      2.00000
    289      -0.7849      2.00000
    290      -0.7752      2.00000
    291      -0.7520      2.00000
    292      -0.6982      2.00000
    293      -0.6746      2.00000
    294      -0.6273      2.00000
    295      -0.6167      2.00000
    296      -0.5932      2.00000
    297      -0.5825      2.00000
    298      -0.5712      2.00000
    299      -0.5645      2.00000
    300      -0.5574      2.00000
    301      -0.5539      2.00000
    302      -0.5394      2.00000
    303      -0.5181      2.00000
    304      -0.4984      2.00000
    305      -0.4876      2.00000
    306      -0.4849      2.00000
    307      -0.4699      2.00000
    308      -0.4663      2.00000
    309      -0.4649      2.00000
    310      -0.4466      2.00000
    311      -0.4294      2.00000
    312      -0.4284      2.00000
    313      -0.4140      2.00000
    314      -0.4009      2.00000
    315      -0.3920      2.00000
    316      -0.3586      2.00000
    317      -0.3424      2.00000
    318      -0.3281      2.00000
    319      -0.3261      2.00000
    320      -0.3232      2.00000
    321      -0.3073      2.00000
    322      -0.2999      2.00000
    323      -0.2877      2.00000
    324      -0.2532      2.00000
    325      -0.2494      2.00000
    326      -0.2445      2.00000
    327      -0.2103      2.00000
    328      -0.2005      2.00000
    329      -0.1932      2.00000
    330      -0.1568      2.00000
    331      -0.1122      2.00000
    332      -0.0835      2.00000
    333      -0.0546      2.00000
    334      -0.0416      2.00000
    335      -0.0380      2.00000
    336      -0.0343      2.00000
    337       0.0258      2.00000
    338       0.0442      2.00000
    339       0.0644      2.00000
    340       0.1015      2.00000
    341       0.1061      2.00000
    342       0.1140      2.00000
    343       0.1504      2.00000
    344       0.1542      2.00000
    345       0.1579      2.00000
    346       0.1658      2.00000
    347       0.1691      2.00000
    348       0.1858      2.00000
    349       0.2052      2.00000
    350       0.2085      2.00000
    351       0.2249      2.00000
    352       0.2326      2.00000
    353       0.2723      2.00000
    354       0.3116      2.00000
    355       0.3209      2.00000
    356       0.3358      2.00000
    357       0.3383      2.00000
    358       0.4253      2.00000
    359       0.4315      2.00000
    360       0.4527      2.00000
    361       0.4727      2.00000
    362       0.4866      2.00000
    363       0.5036      2.00000
    364       0.5113      2.00000
    365       0.5174      2.00000
    366       0.5618      2.00000
    367       0.8376      2.00000
    368       0.9025      2.00000
    369       0.9122      2.00000
    370       0.9207      2.00000
    371       0.9445      2.00000
    372       0.9831      2.00000
    373       1.0417      2.00000
    374       1.0482      2.00000
    375       1.0653      2.00000
    376       1.0817      2.00000
    377       1.0873      2.00000
    378       1.1024      2.00000
    379       1.1455      2.00000
    380       1.1480      2.00000
    381       1.1528      2.00000
    382       1.1607      2.00000
    383       1.1843      2.00000
    384       1.1888      2.00000
    385       1.1942      2.00000
    386       1.2081      2.00000
    387       1.2241      2.00000
    388       1.2286      2.00000
    389       1.2457      2.00000
    390       1.2554      2.00000
    391       1.2670      2.00000
    392       1.2744      2.00000
    393       1.2853      2.00000
    394       1.2997      2.00000
    395       1.3160      2.00000
    396       1.3296      2.00000
    397       1.3452      2.00000
    398       1.3490      2.00000
    399       1.3514      2.00000
    400       1.3624      2.00000
    401       1.3719      2.00000
    402       1.3916      2.00000
    403       1.4044      2.00000
    404       1.4071      2.00000
    405       1.4374      2.00000
    406       1.4410      2.00000
    407       1.4576      2.00000
    408       1.4721      2.00000
    409       1.4813      2.00000
    410       1.4941      2.00000
    411       1.5042      2.00000
    412       1.5169      2.00000
    413       1.5391      2.00000
    414       1.5486      2.00000
    415       1.5531      2.00000
    416       1.5639      2.00000
    417       1.5795      2.00000
    418       1.5815      2.00000
    419       1.5949      2.00000
    420       1.6095      2.00000
    421       1.6113      2.00000
    422       1.6267      2.00000
    423       1.6375      2.00000
    424       1.6520      2.00000
    425       1.6751      2.00000
    426       1.7301      2.00000
    427       1.7585      2.00000
    428       1.7725      2.00000
    429       1.7957      2.00000
    430       1.8012      2.00000
    431       1.8100      2.00000
    432       1.8199      2.00000
    433       7.6872      0.00000
    434       8.1022      0.00000
    435       8.1379      0.00000
    436       8.2048      0.00000
    437       8.2766      0.00000
    438       8.4215      0.00000
    439       8.4347      0.00000
    440       8.4493      0.00000
    441       8.4756      0.00000
    442       8.4897      0.00000
    443       8.5084      0.00000
    444       8.5498      0.00000
    445       8.5615      0.00000
    446       8.6077      0.00000
    447       8.6155      0.00000
    448       8.6488      0.00000
    449       8.6951      0.00000
    450       8.7557      0.00000
    451       8.7714      0.00000
    452       8.7955      0.00000
    453       8.8063      0.00000
    454       8.8292      0.00000
    455       8.8626      0.00000
    456       8.8795      0.00000
    457       8.8891      0.00000
    458       8.9122      0.00000
    459       8.9214      0.00000
    460       8.9295      0.00000
    461       8.9589      0.00000
    462       8.9673      0.00000
    463       8.9910      0.00000
    464       8.9999      0.00000
    465       9.0300      0.00000
    466       9.0557      0.00000
    467       9.0688      0.00000
    468       9.0806      0.00000
    469       9.1247      0.00000
    470       9.1316      0.00000
    471       9.1459      0.00000
    472       9.1548      0.00000
    473       9.1781      0.00000
    474       9.1870      0.00000
    475       9.2068      0.00000
    476       9.2342      0.00000
    477       9.2380      0.00000
    478       9.2525      0.00000
    479       9.2559      0.00000
    480       9.2778      0.00000
    481       9.3094      0.00000
    482       9.3249      0.00000
    483       9.3279      0.00000
    484       9.3374      0.00000
    485       9.3407      0.00000
    486       9.3514      0.00000
    487       9.3592      0.00000
    488       9.3817      0.00000
    489       9.3948      0.00000
    490       9.4003      0.00000
    491       9.4032      0.00000
    492       9.4215      0.00000
    493       9.4266      0.00000
    494       9.4318      0.00000
    495       9.4440      0.00000
    496       9.4548      0.00000
    497       9.4634      0.00000
    498       9.4755      0.00000
    499       9.4818      0.00000
    500       9.4971      0.00000
    501       9.5024      0.00000
    502       9.5053      0.00000
    503       9.5146      0.00000
    504       9.5460      0.00000
    505       9.5687      0.00000
    506       9.5796      0.00000
    507       9.5905      0.00000
    508       9.6201      0.00000
    509       9.6367      0.00000
    510       9.6559      0.00000
    511       9.6846      0.00000
    512       9.7028      0.00000
    513       9.7273      0.00000
    514       9.7502      0.00000
    515       9.7660      0.00000
    516       9.7906      0.00000
    517       9.8150      0.00000
    518       9.8391      0.00000
    519       9.8734      0.00000
    520       9.8983      0.00000
    521       9.9243      0.00000
    522       9.9810      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.075
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.075  10.354
 -0.025   0.032  10.300  -0.029  -0.027 -12.243   0.039   0.036
  0.081  -0.104  -0.029  10.403   0.075   0.039 -12.382  -0.100
  0.059  -0.075  -0.027   0.075  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.245   0.179  -0.033   0.108   0.079
  0.523   0.138  -0.071   0.229   0.167  -0.018   0.059   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.030  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.167  -0.046   0.117   2.275  -0.031   0.084   0.316
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.030   0.373   0.084  -0.009   0.068   0.025
  0.079   0.043  -0.031   0.084   0.316  -0.009   0.025   0.051


------------------------ 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  -16801.23198-16858.66923-15885.42143    28.67202    44.18182   -30.47824
  Hartree  5632.35684  5602.75367  6051.12258    13.53418    26.04457    -4.69511
  E(xc)   -4053.02892 -4053.27698 -4048.66671     0.10426     0.02155    -0.23843
  Local   -2086.34256 -2010.46525 -3355.13450   -40.67415   -69.99616    20.91917
  n-local -2179.91778 -2181.00295 -2195.81150    -0.19522     0.57808     1.01046
  augment  1163.50147  1164.39222  1164.60918    -0.01099    -0.09595     0.82829
  Kinetic 15118.23043 15133.94659 15064.55654    -0.71180    -0.92971    12.17047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.47138   -43.36080   -45.78472     0.71831    -0.19580    -0.48338
  in kB     -46.42098   -42.40136   -44.77164     0.70242    -0.19147    -0.47269
  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
 -----------------------------------------------------------------------------------------------
   0.972E+02 0.566E+01 0.102E+03   -.116E+03 0.257E+01 -.128E+03   0.191E+02 -.823E+01 0.263E+02   0.120E-03 0.502E-03 -.399E-04
   0.813E+02 -.311E+01 0.943E+02   -.977E+02 0.140E+02 -.121E+03   0.163E+02 -.109E+02 0.271E+02   -.483E-03 -.190E-03 -.572E-03
   0.926E+02 0.539E+01 0.108E+03   -.110E+03 0.384E+01 -.135E+03   0.177E+02 -.923E+01 0.269E+02   -.404E-03 -.586E-04 0.843E-03
   -.795E+02 0.423E+01 -.108E+03   0.975E+02 -.134E+02 0.134E+03   -.181E+02 0.920E+01 -.258E+02   0.664E-03 0.376E-03 -.926E-03
   -.853E+02 0.214E+01 -.954E+02   0.101E+03 -.131E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   0.140E-03 0.355E-04 0.242E-02
   -.895E+02 -.160E+00 -.100E+03   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.845E-04 -.312E-04 -.369E-03
   -.523E+02 0.790E+02 0.102E+03   0.530E+02 -.986E+02 -.129E+03   -.761E+00 0.196E+02 0.269E+02   -.410E-03 -.456E-03 -.106E-02
   -.394E+02 0.695E+02 0.906E+02   0.380E+02 -.881E+02 -.119E+03   0.132E+01 0.185E+02 0.281E+02   -.293E-03 0.140E-03 -.700E-03
   -.506E+02 0.757E+02 0.109E+03   0.511E+02 -.952E+02 -.136E+03   -.483E+00 0.195E+02 0.272E+02   -.408E-04 0.183E-03 0.961E-03
   0.411E+02 -.711E+02 -.110E+03   -.402E+02 0.897E+02 0.139E+03   -.895E+00 -.185E+02 -.282E+02   0.166E-03 0.183E-03 -.968E-03
   0.408E+02 -.724E+02 -.954E+02   -.389E+02 0.911E+02 0.123E+03   -.188E+01 -.187E+02 -.278E+02   -.183E-03 -.581E-03 0.938E-03
   0.441E+02 -.747E+02 -.101E+03   -.432E+02 0.938E+02 0.129E+03   -.852E+00 -.191E+02 -.276E+02   0.114E-03 0.395E-03 0.398E-03
   -.434E+02 -.881E+02 0.101E+03   0.606E+02 0.989E+02 -.128E+03   -.172E+02 -.107E+02 0.268E+02   0.232E-04 -.113E-03 -.694E-03
   -.422E+02 -.697E+02 0.875E+02   0.598E+02 0.774E+02 -.115E+03   -.175E+02 -.765E+01 0.275E+02   0.266E-03 -.252E-03 -.702E-03
   -.423E+02 -.818E+02 0.109E+03   0.592E+02 0.919E+02 -.136E+03   -.169E+02 -.101E+02 0.270E+02   0.530E-03 0.111E-03 0.886E-03
   0.409E+02 0.762E+02 -.110E+03   -.581E+02 -.853E+02 0.138E+03   0.173E+02 0.912E+01 -.278E+02   0.410E-03 0.161E-03 -.675E-03
   0.446E+02 0.718E+02 -.951E+02   -.621E+02 -.794E+02 0.123E+03   0.175E+02 0.761E+01 -.277E+02   -.683E-03 -.101E-03 0.150E-02
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.175E+02 0.885E+01 -.273E+02   0.226E-03 0.569E-04 0.164E-03
   -.876E+02 -.231E+01 0.982E+02   0.103E+03 -.869E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   0.327E-03 0.415E-03 -.125E-02
   -.100E+03 -.874E+01 0.102E+03   0.118E+03 -.444E+00 -.129E+03   -.176E+02 0.918E+01 0.268E+02   0.577E-03 0.113E-03 -.196E-04
   -.917E+02 -.524E+01 0.104E+03   0.109E+03 -.439E+01 -.131E+03   -.168E+02 0.963E+01 0.271E+02   -.210E-03 -.111E-03 0.364E-03
   0.836E+02 0.161E+01 -.107E+03   -.987E+02 0.907E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.113E-03 0.204E-03 -.138E-02
   0.991E+02 0.102E+02 -.108E+03   -.116E+03 -.317E+00 0.135E+03   0.168E+02 -.986E+01 -.271E+02   -.784E-03 0.282E-03 0.178E-02
   0.886E+02 0.267E+01 -.991E+02   -.105E+03 0.786E+01 0.127E+03   0.162E+02 -.105E+02 -.274E+02   -.104E-03 0.219E-03 0.820E-03
   0.444E+02 -.834E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.161E+01 -.206E+02 0.267E+02   0.291E-03 0.103E-02 -.148E-02
   0.587E+02 -.877E+02 0.100E+03   -.602E+02 0.108E+03 -.126E+03   0.146E+01 -.205E+02 0.261E+02   -.472E-03 0.200E-03 0.312E-03
   0.501E+02 -.809E+02 0.104E+03   -.507E+02 0.101E+03 -.130E+03   0.648E+00 -.202E+02 0.268E+02   -.112E-03 0.539E-03 -.219E-03
   -.435E+02 0.776E+02 -.975E+02   0.421E+02 -.975E+02 0.124E+03   0.143E+01 0.199E+02 -.269E+02   -.113E-03 -.178E-03 -.512E-03
   -.572E+02 0.859E+02 -.109E+03   0.591E+02 -.107E+03 0.135E+03   -.198E+01 0.206E+02 -.263E+02   -.472E-03 0.395E-04 -.293E-03
   -.455E+02 0.775E+02 -.978E+02   0.448E+02 -.973E+02 0.125E+03   0.683E+00 0.198E+02 -.271E+02   -.180E-03 0.289E-03 0.381E-03
   0.395E+02 0.834E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.112E+02 0.270E+02   0.123E-03 0.933E-04 -.103E-02
   0.464E+02 0.929E+02 0.100E+03   -.631E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   -.300E-03 -.466E-03 0.374E-03
   0.422E+02 0.827E+02 0.104E+03   -.588E+02 -.932E+02 -.131E+03   0.166E+02 0.105E+02 0.270E+02   -.285E-03 -.774E-03 0.450E-04
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 -----------------------------------------------------------------------------------------------
   0.159E+02 0.118E+00 -.897E+02   0.490E-13 -.121E-12 0.284E-13   -.159E+02 -.128E+00 0.897E+02   -.240E-02 0.223E-02 -.130E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75249      0.62921      0.49410         0.005509      0.003492     -0.001846
      2.92074      0.73922      7.34456        -0.023822      0.007274     -0.006929
      2.83444      0.67400     14.27919        -0.007560     -0.007252      0.005484
      2.05970      7.63401      6.32773        -0.010640      0.010321     -0.016216
      1.86416      7.53676     13.32616        -0.012265     -0.002002     -0.007779
      1.90559      7.56100     20.21554        -0.004187      0.003181     -0.004330
      7.54335      2.14270      0.44231        -0.007599      0.007801      0.013057
      7.46674      2.20923      7.30674        -0.003596      0.014264      0.012757
      7.53815      2.13368     14.26763         0.001843      0.000568     -0.009571
     -2.69858      6.10453      6.42073        -0.000971      0.005980      0.013103
     -2.64966      6.07223     13.33676        -0.000551      0.001862      0.017461
     -2.70229      6.10892     20.22736         0.004161     -0.004502     -0.007079
      3.95157      5.44930      0.42062         0.009372     -0.001730      0.005815
      3.95973      5.33288      7.29807         0.000292     -0.002694     -0.001512
      3.95386      5.45517     14.25850        -0.005902     -0.002898      0.008391
      0.83372      2.88545      6.42609         0.005898     -0.000283      0.006287
      0.83412      2.94334     13.34815        -0.000038      0.006987     -0.006053
      0.81126      2.87263     20.23330         0.003984      0.002675      0.003206
      1.82628      7.52886      3.83623         0.003789      0.001943     -0.009125
      1.95348      7.59283     10.82592        -0.001096      0.001380      0.002520
      1.90674      7.57274     17.71340        -0.006907      0.000456      0.001163
      2.95237      0.72707      2.99357        -0.004937      0.003142      0.000990
      2.90486      0.71875      9.85077         0.005748     -0.008100     -0.005250
      2.91861      0.72727     16.78197        -0.000646      0.004694      0.006853
     -2.81532      6.21385      3.92353         0.001406     -0.001606      0.017436
     -2.79857      6.18903     10.84426        -0.005505     -0.005624      0.011755
     -2.76784      6.16988     17.72531         0.001462     -0.004955      0.003167
      7.45741      2.15036      2.94118         0.003904     -0.003707      0.008664
      7.61122      2.07053      9.80668        -0.005367     -0.009098      0.012720
      7.49346      2.13281     16.76960        -0.001414     -0.003471      0.002149
      0.85045      2.76740      3.92695         0.000697     -0.004602      0.003800
      0.84599      2.74319     10.85657         0.004507      0.001153      0.004870
      0.83876      2.78990     17.73159        -0.001715     -0.006120      0.010695
      3.94912      5.35191      2.91772         0.001244      0.008174      0.010351
      3.93752      5.56076      9.79136         0.012671      0.000703      0.006477
      3.94794      5.41874     16.76086         0.006142     -0.004259      0.003665
     -0.83864      4.03303      1.72288        -0.008243     -0.006469     -0.004483
     -0.84700      4.04423      8.61124         0.009250      0.000810      0.005967
     -0.84933      4.03468     15.53165        -0.004526     -0.006771      0.003217
      5.63803      4.24244      5.12897         0.011717      0.006269     -0.002299
      5.62360      4.24194     12.05256        -0.012579     -0.004866     -0.001517
      5.62452      4.24359     18.95048         0.003526     -0.002142      0.003157
      1.71140      5.50029      1.66476         0.006069      0.003894     -0.005185
      1.71389      5.54504      8.54215         0.015850     -0.010476      0.007022
      1.71138      5.51615     15.50371        -0.000361     -0.002187      0.003782
      3.08541      2.78504      5.17146        -0.005935      0.013670      0.004914
      3.07667      2.74541     12.09629         0.002191     -0.006504      0.003645
      3.06351      2.73615     18.99636         0.003709     -0.002928     -0.005700
     -0.85558      6.98927      1.70802        -0.005221     -0.006536      0.007539
     -0.87692      6.98922      8.59764        -0.001219      0.005513     -0.008535
     -0.85209      6.99245     15.52383        -0.003186      0.015845     -0.001125
      5.67314      1.29352      5.11877         0.001763      0.010999     -0.003258
      5.66115      1.28184     12.06899        -0.003095     -0.000837      0.004420
      5.64162      1.27934     18.96888         0.002849      0.001221     -0.002056
      5.00171      1.03699      1.59037        -0.009091     -0.005651      0.007471
      5.07214      1.00187      8.60771        -0.015056      0.000344      0.000365
      5.02920      1.03312     15.47209        -0.000309      0.004948     -0.007640
     -0.21921      7.26611      5.25425         0.007768      0.009091     -0.005394
     -0.24875      7.25091     12.00912        -0.003547     -0.002046     -0.003703
     -0.25022      7.24221     18.96935        -0.004490      0.000157     -0.001632
      6.15174      3.85621      1.65772        -0.006911      0.004156      0.007261
      6.15164      3.81882      8.70507         0.004807      0.009999      0.004374
      6.14699      3.83009     15.50741         0.005615     -0.001018     -0.000440
     -1.36197      4.48723      5.05507         0.005329     -0.000987      0.001182
     -1.36752      4.42470     11.95763        -0.020014      0.005768     -0.002882
     -1.37157      4.43918     18.91720         0.005148      0.003641     -0.002181
      3.14829      3.37704      1.61697         0.001352     -0.002036      0.000686
      3.15313      3.42015      8.69326         0.002652     -0.008043     -0.005023
      3.16550      3.40380     15.49015         0.002801     -0.001571      0.005159
      1.60329      4.86876      5.10703        -0.006966      0.009776     -0.003754
      1.64310      4.86962     11.97053         0.004702     -0.005616      0.000374
      1.62129      4.86001     18.93928         0.000652     -0.004636     -0.001097
      4.74753      8.26863      1.96879         0.000723     -0.000902     -0.007418
      0.06155      0.00183      8.32428        -0.014789     -0.004984      0.044432
      0.00704     -0.00007     15.73913        -0.005939     -0.001237     -0.008628
      4.67971      8.26541      5.29973         0.052625      0.010313     -0.074189
      0.01042      0.00186     12.44674         0.000128      0.001428     -0.022008
      4.77297      8.27059     19.18780         0.004652     -0.001026      0.007487
      1.17525      2.06048      1.69227        -0.001820     -0.000426      0.001009
      1.20466      2.06258      8.63628        -0.000949      0.001027      0.007682
      1.20373      2.07889     15.50690        -0.000373     -0.002822      0.005466
      3.60838      6.06501      5.07828         0.005558     -0.006620      0.005576
      3.60643      6.22990     12.04239        -0.004526      0.005659     -0.003138
      3.57516      6.19793     18.94203         0.005371      0.001681      0.003647
      7.14388      0.01345      1.66507         0.001615     -0.003398     -0.001720
      2.46191      8.26183      8.61224        -0.002387     -0.000618     -0.005552
      2.38288      8.27137     15.49874        -0.005871     -0.004496     -0.001286
      2.35133      0.00904      5.17994        -0.008667     -0.000427     -0.003403
     -2.40813      8.26924     12.05574         0.004570      0.006936     -0.000075
      2.39039      0.00197     18.96566         0.001599     -0.001271      0.002275
     -3.59200      6.22160      1.67424         0.002452     -0.001145      0.000861
      5.97181      6.20015      8.62332         0.005746     -0.000094      0.001542
     -3.57160      6.19375     15.49913         0.002260      0.003151      0.004845
     -1.20729      2.15799      5.10498        -0.005671     -0.006969      0.007316
     -1.16673      2.04707     12.05202        -0.000877      0.002633     -0.000046
     -1.19428      2.07608     18.95291        -0.002738     -0.001624      0.002585
     -0.03698      5.48345      6.87736         0.006438     -0.007442     -0.004108
     -0.00475      5.50177     13.77344        -0.003403     -0.005623      0.000645
     -0.01792      5.49355     20.69771         0.005442      0.003639     -0.003864
      4.80518      2.76407      6.88168         0.008287     -0.003666     -0.003043
      4.79652      2.76821     13.77353         0.001240      0.008967      0.007017
      4.80363      2.78232     20.66019        -0.003237      0.014751      0.000523
      4.76665      2.73632      3.40184         0.000559     -0.021559      0.000245
      4.75775      2.70443     10.36167         0.005704      0.014619      0.002437
      4.76382      2.74197     17.23919         0.004424     -0.000469     -0.001346
      0.05216      5.59379      3.40038        -0.007320     -0.014459     -0.006428
      0.02579      5.53954     10.29133        -0.007038      0.003754      0.002896
      0.01448      5.52974     17.21716         0.004204     -0.003731      0.002267
      3.65754      0.24506      1.69553         0.011349      0.015736      0.004020
      3.69983      0.25349      8.59679         0.011193      0.001174      0.037899
      3.67712      0.24998     15.51343         0.000501     -0.027774     -0.017035
      1.13676      8.03601      5.13583        -0.002483     -0.021423      0.028310
      1.10993      8.01981     12.05978         0.005151     -0.003877      0.007880
      1.10463      8.02033     18.96850         0.008410      0.004869     -0.003069
      7.50037      3.07009      1.69043         0.017318     -0.001852     -0.020131
      7.51149      3.05397      8.60964        -0.007276     -0.001502     -0.025260
      7.50372      3.05352     15.51999         0.007395      0.023691     -0.001116
     -2.72878      5.24124      5.13115        -0.015817     -0.000460     -0.020592
     -2.71629      5.20890     12.04817         0.022686     -0.005378     -0.032567
     -2.72450      5.22058     18.95417         0.008192      0.009779      0.002535
      3.15320      4.93748      1.65045        -0.005572      0.008232     -0.006027
      3.15933      4.97768      8.58169        -0.025611      0.005421     -0.017808
      3.15983      4.96679     15.50257         0.010411      0.000238     -0.011649
      1.62652      3.30600      5.15950         0.017698     -0.013411      0.008135
      1.63397      3.31099     12.06874        -0.014587      0.002639      0.002787
      1.61822      3.29777     18.97621        -0.010341      0.000510     -0.003063
      3.96213      8.20114      5.96635        -0.059406     -0.009847      0.014584
      0.00406      0.00062     13.42498        -0.005886     -0.004192     -0.008618
      4.76096      8.26706     20.16601        -0.001635      0.004984     -0.001330
      4.69671      8.26504      2.94903         0.003802     -0.004068      0.008305
      0.21043      0.02080      7.35429         0.013621     -0.004462     -0.025736
      4.77378      8.27071     16.71759         0.007978     -0.000501     -0.004739
 -----------------------------------------------------------------------------------
    total drift:                                0.006613     -0.008448      0.005891


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61133512 eV

  energy  without entropy=     -934.61133512  energy(sigma->0) =     -934.61133512
 
 d Force = 0.1379238E-03[-0.604E-06, 0.276E-03]  d Energy = 0.1382052E-03-0.281E-06
 d Force = 0.1211496E+00[ 0.120E+00, 0.122E+00]  d Ewald  = 0.1211496E+00-0.969E-08


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.47138      0.71831     -0.48338
      0.71831    -43.36080     -0.19580
     -0.48338     -0.19580    -45.78472
  FORCES: max atom, RMS     0.091541    0.017375
  FORCE total and by dimension    0.199629    0.074189
  Stress total and by dimension   78.939900   47.471381


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


    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   :      61344.91 KBytes
  max/ min on nodes  :       5746.76       4788.23

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.30: real time    9.35


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.88: real time    1.89
       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    1.97: real time    1.97

 eigenvalue-minimisations  :  4554
 total energy-change (2. order) :-0.1301812E-03  (-0.6371372E-03)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8616858 magnetization 

 Broyden mixing:
  rms(total) = 0.20723E-02    rms(broyden)= 0.20633E-02
  rms(prec ) = 0.21166E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.93281596
  -Hartree energ DENC   =    -17286.18894949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61867238
  PAW double counting   =    101741.36938731  -101737.63856445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.48659774
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61146557 eV

  energy without entropy =     -934.61146557  energy(sigma->0) =     -934.61146557


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.72: real time    0.73
    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  :  4177
 total energy-change (2. order) :-0.1861760E-04  (-0.2254977E-04)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8617178 magnetization 

 Broyden mixing:
  rms(total) = 0.84487E-03    rms(broyden)= 0.84206E-03
  rms(prec ) = 0.88459E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0101
  1.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.93281596
  -Hartree energ DENC   =    -17286.16924873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61722156
  PAW double counting   =    101740.42838625  -101736.69748966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50494003
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61148418 eV

  energy without entropy =     -934.61148418  energy(sigma->0) =     -934.61148418


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.78: real time    0.78
    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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4166
 total energy-change (2. order) : 0.2133092E-05  (-0.6839624E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8616826 magnetization 

 Broyden mixing:
  rms(total) = 0.50358E-03    rms(broyden)= 0.50319E-03
  rms(prec ) = 0.53035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6286
  1.0479  2.2093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.93281596
  -Hartree energ DENC   =    -17286.17042621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61730896
  PAW double counting   =    101740.21228642  -101736.48097937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50425829
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61148205 eV

  energy without entropy =     -934.61148205  energy(sigma->0) =     -934.61148205


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




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


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

 eigenvalue-minimisations  :  3467
 total energy-change (2. order) : 0.2507732E-06  (-0.4266459E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8616826 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.93281596
  -Hartree energ DENC   =    -17286.17071174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61734786
  PAW double counting   =    101739.92551622  -101736.19339106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50482950
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61148180 eV

  energy without entropy =     -934.61148180  energy(sigma->0) =     -934.61148180


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




 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 -71.4948       2 -71.4952       3 -71.4773       4 -71.5740       5 -71.4637
       6 -71.4748       7 -71.5188       8 -71.4624       9 -71.4846      10 -71.5398
      11 -71.4617      12 -71.4698      13 -71.5319      14 -71.4763      15 -71.4840
      16 -71.5167      17 -71.4760      18 -71.4729      19 -71.5086      20 -71.5092
      21 -71.5102      22 -71.4777      23 -71.4971      24 -71.4655      25 -71.5694
      26 -71.4994      27 -71.4976      28 -71.5108      29 -71.5002      30 -71.4647
      31 -71.5434      32 -71.5017      33 -71.4892      34 -71.5446      35 -71.4777
      36 -71.4577      37 -71.7116      38 -71.7355      39 -71.6882      40 -71.7791
      41 -71.7146      42 -71.7282      43 -71.7354      44 -71.7313      45 -71.6938
      46 -71.7447      47 -71.7317      48 -71.7264      49 -71.7315      50 -71.7307
      51 -71.6908      52 -71.6870      53 -71.7460      54 -71.7257      55 -71.7097
      56 -71.6990      57 -71.6891      58 -71.6916      59 -71.7006      60 -71.7060
      61 -71.7081      62 -71.6969      63 -71.6873      64 -71.8105      65 -71.6831
      66 -71.7042      67 -71.7065      68 -71.6963      69 -71.6873      70 -71.7710
      71 -71.6967      72 -71.6999      73 -71.1137      74 -71.0070      75 -71.1912
      76 -71.2663      77 -71.0771      78 -71.2055      79 -44.6242      80 -44.5831
      81 -44.5995      82 -44.7285      83 -44.6115      84 -44.5893      85 -44.5997
      86 -44.6593      87 -44.6081      88 -44.8440      89 -44.6109      90 -44.6174
      91 -44.6430      92 -44.5560      93 -44.6018      94 -44.6336      95 -44.6072
      96 -44.5943      97 -44.8557      98 -44.9302      99 -44.9105     100 -44.9399
     101 -44.8068     102 -44.7947     103 -44.9275     104 -44.8653     105 -44.8876
     106 -44.8348     107 -44.8637     108 -44.8218     109 -86.5537     110 -86.5539
     111 -86.5272     112 -86.5727     113 -86.5494     114 -86.5508     115 -86.5554
     116 -86.5463     117 -86.5274     118 -86.6178     119 -86.5380     120 -86.5462
     121 -86.5710     122 -86.5445     123 -86.5265     124 -86.5857     125 -86.5470
     126 -86.5454     127 -36.1156     128 -35.7413     129 -35.9452     130 -35.6941
     131 -35.6323     132 -35.9117
 
 
 
 E-fermi :   2.0503     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0512      2.00000
      2     -36.0383      2.00000
      3     -36.0350      2.00000
      4     -36.0236      2.00000
      5     -36.0025      2.00000
      6     -35.9889      2.00000
      7     -35.9860      2.00000
      8     -35.9725      2.00000
      9     -35.9547      2.00000
     10     -35.9533      2.00000
     11     -35.9405      2.00000
     12     -35.9268      2.00000
     13     -35.9185      2.00000
     14     -35.8570      2.00000
     15     -35.7790      2.00000
     16     -35.7657      2.00000
     17     -35.7655      2.00000
     18     -35.7474      2.00000
     19     -35.7413      2.00000
     20     -35.7351      2.00000
     21     -35.7329      2.00000
     22     -35.7319      2.00000
     23     -35.7292      2.00000
     24     -35.7264      2.00000
     25     -35.7261      2.00000
     26     -35.7239      2.00000
     27     -35.7205      2.00000
     28     -35.7158      2.00000
     29     -35.7084      2.00000
     30     -35.6826      2.00000
     31     -18.3396      2.00000
     32     -18.3075      2.00000
     33     -18.3041      2.00000
     34     -18.2951      2.00000
     35     -18.2713      2.00000
     36     -18.2595      2.00000
     37     -18.2541      2.00000
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    255      -2.5000      2.00000
    256      -2.4872      2.00000
    257      -2.4646      2.00000
    258      -2.4512      2.00000
    259      -2.4397      2.00000
    260      -2.4359      2.00000
    261      -2.4258      2.00000
    262      -2.4204      2.00000
    263      -2.4065      2.00000
    264      -2.3925      2.00000
    265      -2.3675      2.00000
    266      -2.3553      2.00000
    267      -2.3423      2.00000
    268      -2.3334      2.00000
    269      -2.3287      2.00000
    270      -2.3210      2.00000
    271      -2.2632      2.00000
    272      -2.2560      2.00000
    273      -2.1946      2.00000
    274      -2.0855      2.00000
    275      -1.9810      2.00000
    276      -1.7742      2.00000
    277      -1.0697      2.00000
    278      -1.0073      2.00000
    279      -0.9900      2.00000
    280      -0.9855      2.00000
    281      -0.9784      2.00000
    282      -0.9659      2.00000
    283      -0.9588      2.00000
    284      -0.8480      2.00000
    285      -0.8361      2.00000
    286      -0.8265      2.00000
    287      -0.7973      2.00000
    288      -0.7942      2.00000
    289      -0.7848      2.00000
    290      -0.7751      2.00000
    291      -0.7519      2.00000
    292      -0.6981      2.00000
    293      -0.6747      2.00000
    294      -0.6273      2.00000
    295      -0.6166      2.00000
    296      -0.5933      2.00000
    297      -0.5823      2.00000
    298      -0.5712      2.00000
    299      -0.5646      2.00000
    300      -0.5574      2.00000
    301      -0.5539      2.00000
    302      -0.5394      2.00000
    303      -0.5182      2.00000
    304      -0.4984      2.00000
    305      -0.4875      2.00000
    306      -0.4848      2.00000
    307      -0.4699      2.00000
    308      -0.4662      2.00000
    309      -0.4649      2.00000
    310      -0.4464      2.00000
    311      -0.4293      2.00000
    312      -0.4283      2.00000
    313      -0.4140      2.00000
    314      -0.4009      2.00000
    315      -0.3919      2.00000
    316      -0.3586      2.00000
    317      -0.3423      2.00000
    318      -0.3280      2.00000
    319      -0.3261      2.00000
    320      -0.3233      2.00000
    321      -0.3073      2.00000
    322      -0.2998      2.00000
    323      -0.2877      2.00000
    324      -0.2531      2.00000
    325      -0.2494      2.00000
    326      -0.2444      2.00000
    327      -0.2104      2.00000
    328      -0.2004      2.00000
    329      -0.1932      2.00000
    330      -0.1568      2.00000
    331      -0.1121      2.00000
    332      -0.0835      2.00000
    333      -0.0545      2.00000
    334      -0.0416      2.00000
    335      -0.0379      2.00000
    336      -0.0342      2.00000
    337       0.0258      2.00000
    338       0.0442      2.00000
    339       0.0645      2.00000
    340       0.1015      2.00000
    341       0.1061      2.00000
    342       0.1140      2.00000
    343       0.1505      2.00000
    344       0.1541      2.00000
    345       0.1578      2.00000
    346       0.1658      2.00000
    347       0.1692      2.00000
    348       0.1858      2.00000
    349       0.2052      2.00000
    350       0.2085      2.00000
    351       0.2249      2.00000
    352       0.2327      2.00000
    353       0.2723      2.00000
    354       0.3114      2.00000
    355       0.3210      2.00000
    356       0.3359      2.00000
    357       0.3383      2.00000
    358       0.4253      2.00000
    359       0.4315      2.00000
    360       0.4528      2.00000
    361       0.4727      2.00000
    362       0.4866      2.00000
    363       0.5038      2.00000
    364       0.5113      2.00000
    365       0.5173      2.00000
    366       0.5619      2.00000
    367       0.8379      2.00000
    368       0.9022      2.00000
    369       0.9120      2.00000
    370       0.9206      2.00000
    371       0.9446      2.00000
    372       0.9833      2.00000
    373       1.0412      2.00000
    374       1.0482      2.00000
    375       1.0651      2.00000
    376       1.0819      2.00000
    377       1.0874      2.00000
    378       1.1024      2.00000
    379       1.1454      2.00000
    380       1.1481      2.00000
    381       1.1529      2.00000
    382       1.1606      2.00000
    383       1.1841      2.00000
    384       1.1888      2.00000
    385       1.1942      2.00000
    386       1.2082      2.00000
    387       1.2241      2.00000
    388       1.2286      2.00000
    389       1.2456      2.00000
    390       1.2553      2.00000
    391       1.2670      2.00000
    392       1.2743      2.00000
    393       1.2853      2.00000
    394       1.2996      2.00000
    395       1.3161      2.00000
    396       1.3295      2.00000
    397       1.3451      2.00000
    398       1.3489      2.00000
    399       1.3515      2.00000
    400       1.3626      2.00000
    401       1.3721      2.00000
    402       1.3916      2.00000
    403       1.4045      2.00000
    404       1.4070      2.00000
    405       1.4374      2.00000
    406       1.4410      2.00000
    407       1.4577      2.00000
    408       1.4722      2.00000
    409       1.4812      2.00000
    410       1.4942      2.00000
    411       1.5041      2.00000
    412       1.5169      2.00000
    413       1.5392      2.00000
    414       1.5485      2.00000
    415       1.5530      2.00000
    416       1.5639      2.00000
    417       1.5795      2.00000
    418       1.5815      2.00000
    419       1.5949      2.00000
    420       1.6095      2.00000
    421       1.6112      2.00000
    422       1.6269      2.00000
    423       1.6375      2.00000
    424       1.6521      2.00000
    425       1.6750      2.00000
    426       1.7301      2.00000
    427       1.7587      2.00000
    428       1.7723      2.00000
    429       1.7959      2.00000
    430       1.8011      2.00000
    431       1.8101      2.00000
    432       1.8197      2.00000
    433       7.6870      0.00000
    434       8.1022      0.00000
    435       8.1380      0.00000
    436       8.2048      0.00000
    437       8.2766      0.00000
    438       8.4215      0.00000
    439       8.4348      0.00000
    440       8.4492      0.00000
    441       8.4755      0.00000
    442       8.4897      0.00000
    443       8.5085      0.00000
    444       8.5498      0.00000
    445       8.5615      0.00000
    446       8.6077      0.00000
    447       8.6154      0.00000
    448       8.6490      0.00000
    449       8.6950      0.00000
    450       8.7556      0.00000
    451       8.7714      0.00000
    452       8.7954      0.00000
    453       8.8063      0.00000
    454       8.8293      0.00000
    455       8.8624      0.00000
    456       8.8795      0.00000
    457       8.8892      0.00000
    458       8.9121      0.00000
    459       8.9214      0.00000
    460       8.9295      0.00000
    461       8.9589      0.00000
    462       8.9672      0.00000
    463       8.9908      0.00000
    464       9.0000      0.00000
    465       9.0300      0.00000
    466       9.0557      0.00000
    467       9.0687      0.00000
    468       9.0806      0.00000
    469       9.1247      0.00000
    470       9.1317      0.00000
    471       9.1458      0.00000
    472       9.1548      0.00000
    473       9.1781      0.00000
    474       9.1869      0.00000
    475       9.2066      0.00000
    476       9.2341      0.00000
    477       9.2379      0.00000
    478       9.2524      0.00000
    479       9.2558      0.00000
    480       9.2778      0.00000
    481       9.3091      0.00000
    482       9.3248      0.00000
    483       9.3279      0.00000
    484       9.3373      0.00000
    485       9.3404      0.00000
    486       9.3513      0.00000
    487       9.3590      0.00000
    488       9.3813      0.00000
    489       9.3943      0.00000
    490       9.3998      0.00000
    491       9.4027      0.00000
    492       9.4208      0.00000
    493       9.4264      0.00000
    494       9.4312      0.00000
    495       9.4435      0.00000
    496       9.4538      0.00000
    497       9.4623      0.00000
    498       9.4746      0.00000
    499       9.4803      0.00000
    500       9.4957      0.00000
    501       9.5013      0.00000
    502       9.5035      0.00000
    503       9.5137      0.00000
    504       9.5409      0.00000
    505       9.5656      0.00000
    506       9.5753      0.00000
    507       9.5867      0.00000
    508       9.6161      0.00000
    509       9.6322      0.00000
    510       9.6497      0.00000
    511       9.6764      0.00000
    512       9.6891      0.00000
    513       9.7172      0.00000
    514       9.7360      0.00000
    515       9.7399      0.00000
    516       9.7671      0.00000
    517       9.7726      0.00000
    518       9.7883      0.00000
    519       9.8221      0.00000
    520       9.8273      0.00000
    521       9.8568      0.00000
    522       9.9132      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.075
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.075  10.354
 -0.025   0.032  10.300  -0.029  -0.027 -12.243   0.039   0.036
  0.081  -0.104  -0.029  10.403   0.075   0.039 -12.382  -0.100
  0.059  -0.075  -0.027   0.075  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.245   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.167  -0.018   0.059   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.030  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.167  -0.046   0.117   2.275  -0.031   0.084   0.316
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.030   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.316  -0.009   0.025   0.051


------------------------ 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    1.34: 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  -16801.11819-16858.78351-15885.49913    28.70298    44.22712   -30.57795
  Hartree  5632.39674  5602.67629  6051.09223    13.54904    26.05742    -4.74189
  E(xc)   -4053.02609 -4053.27448 -4048.66415     0.10426     0.02169    -0.23877
  Local   -2086.48758 -2010.26970 -3355.04078   -40.71339   -70.05403    21.06421
  n-local -2179.91445 -2181.00458 -2195.81164    -0.19319     0.57869     1.00954
  augment  1163.49993  1164.39036  1164.60884    -0.01184    -0.09595     0.82819
  Kinetic 15118.20528 15133.93250 15064.55405    -0.72323    -0.93193    12.17553
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.48324   -43.37201   -45.79946     0.71463    -0.19701    -0.48114
  in kB     -46.43258   -42.41232   -44.78606     0.69882    -0.19265    -0.47050
  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
 -----------------------------------------------------------------------------------------------
   0.972E+02 0.567E+01 0.102E+03   -.116E+03 0.257E+01 -.128E+03   0.191E+02 -.823E+01 0.263E+02   0.133E-03 0.287E-03 -.210E-04
   0.813E+02 -.309E+01 0.943E+02   -.977E+02 0.140E+02 -.121E+03   0.163E+02 -.109E+02 0.271E+02   -.415E-03 0.667E-05 -.217E-03
   0.926E+02 0.537E+01 0.108E+03   -.110E+03 0.386E+01 -.135E+03   0.177E+02 -.923E+01 0.269E+02   -.312E-03 -.263E-03 0.424E-03
   -.795E+02 0.425E+01 -.108E+03   0.975E+02 -.134E+02 0.134E+03   -.181E+02 0.920E+01 -.258E+02   -.557E-03 0.220E-03 -.490E-03
   -.853E+02 0.215E+01 -.953E+02   0.101E+03 -.131E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.174E-03 -.601E-04 0.885E-03
   -.895E+02 -.167E+00 -.100E+03   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.129E-04 0.155E-04 -.442E-03
   -.523E+02 0.790E+02 0.102E+03   0.530E+02 -.986E+02 -.129E+03   -.757E+00 0.196E+02 0.269E+02   -.170E-03 -.148E-04 -.398E-03
   -.394E+02 0.695E+02 0.906E+02   0.381E+02 -.881E+02 -.119E+03   0.132E+01 0.185E+02 0.281E+02   -.289E-03 0.405E-03 0.141E-03
   -.506E+02 0.758E+02 0.109E+03   0.511E+02 -.952E+02 -.136E+03   -.483E+00 0.195E+02 0.272E+02   0.180E-03 0.922E-04 0.208E-03
   0.411E+02 -.711E+02 -.110E+03   -.402E+02 0.897E+02 0.139E+03   -.897E+00 -.185E+02 -.282E+02   0.794E-04 0.183E-03 -.983E-04
   0.408E+02 -.724E+02 -.954E+02   -.389E+02 0.911E+02 0.123E+03   -.188E+01 -.187E+02 -.278E+02   0.179E-03 -.243E-03 0.696E-03
   0.441E+02 -.747E+02 -.101E+03   -.432E+02 0.938E+02 0.129E+03   -.851E+00 -.191E+02 -.276E+02   0.115E-03 0.184E-04 -.131E-03
   -.434E+02 -.881E+02 0.101E+03   0.606E+02 0.989E+02 -.128E+03   -.172E+02 -.107E+02 0.268E+02   0.134E-03 0.496E-04 -.539E-03
   -.422E+02 -.697E+02 0.875E+02   0.598E+02 0.774E+02 -.115E+03   -.175E+02 -.765E+01 0.275E+02   -.676E-04 -.227E-03 -.241E-03
   -.423E+02 -.818E+02 0.109E+03   0.592E+02 0.919E+02 -.136E+03   -.169E+02 -.101E+02 0.270E+02   -.622E-04 0.460E-04 0.664E-03
   0.409E+02 0.762E+02 -.110E+03   -.581E+02 -.853E+02 0.138E+03   0.173E+02 0.912E+01 -.278E+02   0.233E-03 0.223E-03 -.112E-04
   0.446E+02 0.718E+02 -.951E+02   -.621E+02 -.794E+02 0.123E+03   0.175E+02 0.760E+01 -.277E+02   -.354E-03 0.260E-03 0.424E-03
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.175E+02 0.884E+01 -.273E+02   -.281E-04 0.131E-03 -.286E-04
   -.876E+02 -.229E+01 0.982E+02   0.103E+03 -.872E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   0.166E-03 0.269E-03 -.574E-03
   -.100E+03 -.874E+01 0.102E+03   0.118E+03 -.439E+00 -.129E+03   -.176E+02 0.918E+01 0.268E+02   0.207E-03 0.207E-04 -.991E-04
   -.917E+02 -.524E+01 0.104E+03   0.109E+03 -.440E+01 -.131E+03   -.168E+02 0.964E+01 0.271E+02   -.261E-03 -.934E-04 0.309E-03
   0.836E+02 0.161E+01 -.107E+03   -.987E+02 0.907E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.524E-04 0.174E-03 -.524E-03
   0.991E+02 0.102E+02 -.108E+03   -.116E+03 -.305E+00 0.135E+03   0.168E+02 -.986E+01 -.271E+02   -.311E-03 -.105E-03 0.786E-03
   0.886E+02 0.268E+01 -.991E+02   -.105E+03 0.785E+01 0.127E+03   0.162E+02 -.105E+02 -.274E+02   -.166E-03 0.690E-04 0.488E-03
   0.444E+02 -.834E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.161E+01 -.206E+02 0.267E+02   0.890E-04 0.434E-03 -.303E-03
   0.587E+02 -.878E+02 0.999E+02   -.602E+02 0.108E+03 -.126E+03   0.147E+01 -.205E+02 0.261E+02   -.890E-04 -.443E-04 0.150E-03
   0.501E+02 -.809E+02 0.104E+03   -.507E+02 0.101E+03 -.130E+03   0.649E+00 -.202E+02 0.268E+02   0.447E-04 0.122E-03 -.261E-04
   -.435E+02 0.776E+02 -.975E+02   0.421E+02 -.975E+02 0.124E+03   0.143E+01 0.199E+02 -.269E+02   -.333E-04 -.221E-03 -.551E-04
   -.572E+02 0.859E+02 -.109E+03   0.591E+02 -.107E+03 0.135E+03   -.197E+01 0.207E+02 -.263E+02   -.207E-03 -.281E-03 -.113E-04
   -.455E+02 0.775E+02 -.978E+02   0.448E+02 -.973E+02 0.125E+03   0.684E+00 0.198E+02 -.271E+02   0.262E-04 0.187E-03 0.296E-03
   0.395E+02 0.834E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.112E+02 0.270E+02   0.927E-04 0.223E-04 -.281E-03
   0.464E+02 0.929E+02 0.100E+03   -.631E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   -.725E-04 -.746E-04 0.289E-03
   0.422E+02 0.827E+02 0.104E+03   -.588E+02 -.932E+02 -.131E+03   0.166E+02 0.105E+02 0.270E+02   -.295E-03 -.321E-03 0.145E-03
   -.416E+02 -.763E+02 -.919E+02   0.591E+02 0.849E+02 0.119E+03   -.175E+02 -.858E+01 -.266E+02   -.138E-03 0.468E-03 0.121E-03
   -.452E+02 -.905E+02 -.110E+03   0.616E+02 0.103E+03 0.137E+03   -.164E+02 -.122E+02 -.266E+02   0.255E-03 0.774E-04 -.105E-04
   -.432E+02 -.775E+02 -.977E+02   0.605E+02 0.868E+02 0.125E+03   -.172E+02 -.935E+01 -.272E+02   0.285E-03 -.165E-03 0.237E-03
   -.650E+02 -.280E+02 -.806E+01   0.911E+02 0.474E+02 0.919E+01   -.261E+02 -.194E+02 -.114E+01   0.197E-04 0.231E-03 -.494E-03
   -.632E+02 -.235E+02 -.123E+02   0.885E+02 0.429E+02 0.125E+02   -.253E+02 -.194E+02 -.231E+00   0.453E-03 0.132E-03 -.770E-04
   -.630E+02 -.263E+02 0.330E+01   0.887E+02 0.459E+02 -.312E+01   -.257E+02 -.196E+02 -.172E+00   0.138E-03 -.158E-04 0.611E-03
   0.550E+02 0.348E+02 -.280E+01   -.801E+02 -.552E+02 0.270E+01   0.251E+02 0.205E+02 0.106E+00   0.141E-03 -.917E-04 -.454E-03
   0.653E+02 0.235E+02 0.891E+01   -.912E+02 -.426E+02 -.904E+01   0.258E+02 0.191E+02 0.131E+00   -.496E-03 -.262E-03 0.218E-03
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 -----------------------------------------------------------------------------------------------
   0.159E+02 0.115E+00 -.897E+02   0.974E-13 -.974E-13 -.426E-13   -.158E+02 -.123E+00 0.897E+02   0.175E-03 0.610E-03 0.885E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75257      0.62931      0.49413         0.005603      0.002316     -0.002553
      2.92056      0.73925      7.34465        -0.022840      0.006651     -0.005492
      2.83433      0.67389     14.27918        -0.007650     -0.006779      0.006165
      2.05968      7.63409      6.32771        -0.009342      0.009745     -0.015283
      1.86406      7.53672     13.32622        -0.011703     -0.002585     -0.008324
      1.90556      7.56103     20.21551        -0.004111      0.003283     -0.003984
      7.54327      2.14270      0.44232        -0.007203      0.007430      0.012570
      7.46667      2.20932      7.30680        -0.003195      0.013622      0.010647
      7.53819      2.13374     14.26755         0.001582      0.000909     -0.008348
     -2.69859      6.10454      6.42080        -0.001216      0.005252      0.011659
     -2.64964      6.07214     13.33679        -0.000744      0.001469      0.016905
     -2.70225      6.10891     20.22735         0.004470     -0.004201     -0.007086
      3.95166      5.44929      0.42064         0.010081     -0.001674      0.006046
      3.95973      5.33284      7.29807         0.000008     -0.002219     -0.002418
      3.95386      5.45519     14.25850        -0.005958     -0.003194      0.008221
      0.83382      2.88544      6.42620         0.005604     -0.000108      0.005510
      0.83404      2.94342     13.34813         0.000493      0.006588     -0.005180
      0.81131      2.87268     20.23336         0.003483      0.002227      0.003095
      1.82630      7.52888      3.83622         0.003202      0.002426     -0.008513
      1.95349      7.59286     10.82587        -0.001530      0.000956      0.004137
      1.90667      7.57272     17.71340        -0.006416      0.000704      0.000762
      2.95231      0.72712      2.99353        -0.004814      0.002836      0.001835
      2.90484      0.71869      9.85091         0.005717     -0.008019     -0.005560
      2.91865      0.72730     16.78198        -0.000181      0.003967      0.005719
     -2.81531      6.21394      3.92361         0.001165     -0.001819      0.016747
     -2.79863      6.18904     10.84427        -0.005149     -0.005274      0.011496
     -2.76782      6.16985     17.72528         0.001494     -0.004708      0.003597
      7.45746      2.15036      2.94122         0.003934     -0.003061      0.007300
      7.61111      2.07048      9.80666        -0.004851     -0.007893      0.012889
      7.49345      2.13284     16.76957        -0.001359     -0.003575      0.001870
      0.85048      2.76737      3.92701         0.000967     -0.004801      0.004201
      0.84600      2.74317     10.85657         0.004635      0.001427      0.005122
      0.83870      2.78980     17.73165        -0.001716     -0.005729      0.010855
      3.94906      5.35200      2.91783         0.001787      0.007833      0.008728
      3.93763      5.56075      9.79130         0.011125     -0.000327      0.006222
      3.94801      5.41866     16.76085         0.005743     -0.003684      0.004043
     -0.83864      4.03303      1.72281        -0.007912     -0.006389     -0.004500
     -0.84691      4.04422      8.61129         0.008498      0.000121      0.006088
     -0.84931      4.03468     15.53170        -0.003552     -0.005938      0.003162
      5.63807      4.24243      5.12894         0.011290      0.006168     -0.002451
      5.62353      4.24193     12.05251        -0.011636     -0.004150     -0.001103
      5.62457      4.24359     18.95054         0.004329     -0.001741      0.002741
      1.71151      5.50031      1.66468         0.004204      0.004947     -0.005067
      1.71388      5.54499      8.54222         0.015107     -0.010096      0.006742
      1.71138      5.51613     15.50374         0.000380     -0.002539      0.003952
      3.08547      2.78518      5.17155        -0.005214      0.012865      0.004280
      3.07669      2.74531     12.09632         0.000382     -0.005502      0.004105
      3.06351      2.73613     18.99629         0.003233     -0.002685     -0.005502
     -0.85565      6.98919      1.70815        -0.005196     -0.004495      0.006566
     -0.87690      6.98926      8.59754        -0.001374      0.005137     -0.007816
     -0.85210      6.99246     15.52379        -0.002801      0.014328     -0.000485
      5.67319      1.29359      5.11878         0.001724      0.008859     -0.003478
      5.66111      1.28178     12.06906        -0.002890     -0.000416      0.004330
      5.64168      1.27942     18.96886         0.002557      0.000201     -0.001928
      5.00169      1.03704      1.59045        -0.008197     -0.006686      0.007193
      5.07208      1.00190      8.60773        -0.015109      0.000805      0.000407
      5.02917      1.03314     15.47198        -0.000903      0.004558     -0.007424
     -0.21923      7.26611      5.25423         0.008168      0.009799     -0.005489
     -0.24879      7.25093     12.00908        -0.002983     -0.002828     -0.003651
     -0.25023      7.24219     18.96931        -0.004220      0.001312     -0.001252
      6.15174      3.85622      1.65779        -0.006374      0.003874      0.007249
      6.15169      3.81892      8.70509         0.004853      0.010266      0.004533
      6.14702      3.83012     15.50741         0.005675     -0.000890     -0.000545
     -1.36196      4.48726      5.05508         0.004736     -0.001189      0.001009
     -1.36758      4.42467     11.95757        -0.019360      0.005460     -0.003028
     -1.37147      4.43923     18.91717         0.004647      0.003329     -0.002005
      3.14826      3.37710      1.61696         0.002242     -0.002491      0.001004
      3.15315      3.42010      8.69315         0.002537     -0.007312     -0.004164
      3.16556      3.40376     15.49023         0.002224     -0.001081      0.004590
      1.60320      4.86875      5.10699        -0.006522      0.009935     -0.003504
      1.64312      4.86964     11.97054         0.004928     -0.006166      0.000242
      1.62129      4.85999     18.93928         0.000787     -0.004680     -0.001521
      4.74753      8.26863      1.96879         0.000816     -0.001028     -0.006939
      0.06139      0.00177      8.32441        -0.013553     -0.004730      0.040633
      0.00696     -0.00009     15.73904        -0.005632     -0.001185     -0.008254
      4.67976      8.26550      5.29938         0.047079      0.009388     -0.069004
      0.01043      0.00189     12.44654        -0.000090      0.001301     -0.021096
      4.77303      8.27058     19.18784         0.004471     -0.000915      0.007089
      1.17522      2.06046      1.69227        -0.001328     -0.000283      0.001603
      1.20466      2.06260      8.63636        -0.000851      0.000593      0.007350
      1.20375      2.07883     15.50701        -0.000349     -0.002515      0.004220
      3.60847      6.06495      5.07830         0.004709     -0.006990      0.005667
      3.60637      6.22997     12.04237        -0.003887      0.005246     -0.003839
      3.57524      6.19795     18.94208         0.004807      0.001383      0.002988
      7.14391      0.01341      1.66506         0.001511     -0.003412     -0.000998
      2.46191      8.26183      8.61222        -0.002612     -0.000391     -0.005125
      2.38280      8.27133     15.49873        -0.005662     -0.004002     -0.001369
      2.35123      0.00902      5.17990        -0.008079     -0.000130     -0.002477
     -2.40807      8.26933     12.05578         0.004141      0.006518     -0.000472
      2.39042      0.00195     18.96568         0.001759     -0.000802      0.002380
     -3.59197      6.22158      1.67423         0.002409     -0.000901      0.001455
      5.97188      6.20014      8.62332         0.005165      0.000230      0.001660
     -3.57159      6.19380     15.49923         0.002193      0.002731      0.003524
     -1.20736      2.15788      5.10502        -0.005192     -0.005818      0.007211
     -1.16675      2.04709     12.05205        -0.000982      0.002271     -0.000888
     -1.19431      2.07607     18.95294        -0.002823     -0.001510      0.002149
     -0.03693      5.48332      6.87726         0.006098     -0.006919     -0.003202
     -0.00479      5.50171     13.77346        -0.003320     -0.005414      0.000216
     -0.01787      5.49361     20.69764         0.005605      0.003439     -0.003124
      4.80526      2.76401      6.88160         0.007839     -0.003364     -0.001785
      4.79653      2.76832     13.77366         0.001409      0.008479      0.005374
      4.80359      2.78253     20.66016        -0.003432      0.013832      0.001098
      4.76668      2.73603      3.40182         0.000284     -0.020275      0.000566
      4.75782      2.70466     10.36173         0.005505      0.013604      0.001878
      4.76386      2.74195     17.23919         0.004292     -0.000330     -0.001515
      0.05205      5.59361      3.40027        -0.006275     -0.013955     -0.005316
      0.02570      5.53958     10.29140        -0.006696      0.003751      0.001868
      0.01454      5.52968     17.21724         0.004191     -0.003203      0.001326
      3.65757      0.24504      1.69557         0.010356      0.016020      0.003791
      3.69979      0.25352      8.59689         0.010014      0.001387      0.035192
      3.67710      0.24994     15.51336         0.000231     -0.025414     -0.015837
      1.13674      8.03601      5.13585        -0.003290     -0.020284      0.025420
      1.10993      8.01975     12.05976         0.004233     -0.002012      0.007821
      1.10461      8.02038     18.96848         0.008122      0.004431     -0.003357
      7.50038      3.07008      1.69044         0.015837     -0.002000     -0.018703
      7.51150      3.05402      8.60966        -0.007294     -0.001673     -0.023502
      7.50376      3.05357     15.51994         0.006168      0.021891     -0.000571
     -2.72880      5.24126      5.13118        -0.014391     -0.000050     -0.019513
     -2.71630      5.20889     12.04811         0.020777     -0.005472     -0.030603
     -2.72443      5.22058     18.95416         0.007526      0.009150      0.002704
      3.15327      4.93752      1.65050        -0.005929      0.007779     -0.005892
      3.15929      4.97766      8.58166        -0.022592      0.004726     -0.016681
      3.15984      4.96678     15.50256         0.010690     -0.000233     -0.010361
      1.62656      3.30598      5.15957         0.016361     -0.012752      0.007472
      1.63397      3.31099     12.06874        -0.013453      0.002325      0.002780
      1.61819      3.29775     18.97621        -0.008925      0.000173     -0.002718
      3.96195      8.20106      5.96598        -0.053985     -0.009251      0.010430
      0.00399      0.00056     13.42479        -0.005702     -0.004087     -0.009087
      4.76094      8.26712     20.16604        -0.001488      0.004883     -0.000773
      4.69676      8.26499      2.94905         0.003708     -0.004018      0.007577
      0.21056      0.02074      7.35438         0.012532     -0.004409     -0.022615
      4.77388      8.27070     16.71750         0.007594     -0.000485     -0.004702
 -----------------------------------------------------------------------------------
    total drift:                                0.006347     -0.007562      0.005654


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61148180 eV

  energy  without entropy=     -934.61148180  energy(sigma->0) =     -934.61148180
 
 d Force = 0.1447531E-03[ 0.139E-03, 0.150E-03]  d Energy = 0.1466848E-03-0.193E-05
 d Force = 0.7814236E-01[ 0.780E-01, 0.782E-01]  d Ewald  = 0.7814386E-01-0.150E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.48324      0.71463     -0.48114
      0.71463    -43.37201     -0.19701
     -0.48114     -0.19701    -45.79946
  FORCES: max atom, RMS     0.084060    0.016129
  FORCE total and by dimension    0.185313    0.069004
  Stress total and by dimension   78.961650   47.483239
 Conjugate gradient step on ions:
 trial-energy change:   -0.000147  1 .order   -0.000145   -0.000150   -0.000139
  (g-gl).g = 0.769E-03      g.g   = 0.769E-03  gl.gl    = 0.368E-03
 g(Force)  = 0.769E-03   g(Stress)= 0.000E+00 ortho     =-0.457E-06
 gamma     =   2.09296
 trial     =   0.19549
 opt step  =   0.78195  (harmonic =   2.72028) maximal distance =0.00091931
 next E    =  -934.612380   (d E  =  -0.00104)


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


    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   :      61341.89 KBytes
  max/ min on nodes  :       5746.45       4787.64

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    7.96: real time    8.01


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.85: real time    1.86
       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    1.94: real time    1.94

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.2333929E-03  (-0.5726115E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8612900 magnetization 

 Broyden mixing:
  rms(total) = 0.61963E-02    rms(broyden)= 0.61695E-02
  rms(prec ) = 0.63276E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.16609156
  -Hartree energ DENC   =    -17286.03703591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61446988
  PAW double counting   =    101739.89163206  -101736.15939709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.40269520
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61171544 eV

  energy without entropy =     -934.61171544  energy(sigma->0) =     -934.61171544


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




----------------------------------------- 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    0.05
    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) :-0.1529134E-03  (-0.1872049E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8614118 magnetization 

 Broyden mixing:
  rms(total) = 0.25087E-02    rms(broyden)= 0.25003E-02
  rms(prec ) = 0.26221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0191
  1.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.16609156
  -Hartree energ DENC   =    -17285.97351156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60983688
  PAW double counting   =    101737.21930268  -101733.48747036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.46133683
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61186836 eV

  energy without entropy =     -934.61186836  energy(sigma->0) =     -934.61186836


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.94: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.49: real time    1.50

 eigenvalue-minimisations  :  5415
 total energy-change (2. order) : 0.1650008E-04  (-0.5861664E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8613236 magnetization 

 Broyden mixing:
  rms(total) = 0.15002E-02    rms(broyden)= 0.14990E-02
  rms(prec ) = 0.15768E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6312
  1.0565  2.2058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.16609156
  -Hartree energ DENC   =    -17285.97633793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61004811
  PAW double counting   =    101736.49357903  -101732.76118568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.45926622
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61185186 eV

  energy without entropy =     -934.61185186  energy(sigma->0) =     -934.61185186


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




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


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

 eigenvalue-minimisations  :  4363
 total energy-change (2. order) : 0.2456494E-05  (-0.3616984E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8611533 magnetization 

 Broyden mixing:
  rms(total) = 0.49568E-03    rms(broyden)= 0.49493E-03
  rms(prec ) = 0.52766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3252
  2.2138  0.9290  0.8330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.16609156
  -Hartree energ DENC   =    -17285.97753775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61019336
  PAW double counting   =    101735.49124339  -101731.75759171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.45946752
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61184940 eV

  energy without entropy =     -934.61184940  energy(sigma->0) =     -934.61184940


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




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


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

 eigenvalue-minimisations  :  2674
 total energy-change (2. order) : 0.8714705E-06  (-0.2284034E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8611533 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.16609156
  -Hartree energ DENC   =    -17285.97258034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60983478
  PAW double counting   =    101735.38297674  -101731.64905409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.46433645
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61184853 eV

  energy without entropy =     -934.61184853  energy(sigma->0) =     -934.61184853


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




 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 -71.4949       2 -71.4924       3 -71.4778       4 -71.5751       5 -71.4639
       6 -71.4762       7 -71.5202       8 -71.4620       9 -71.4848      10 -71.5391
      11 -71.4605      12 -71.4714      13 -71.5330      14 -71.4747      15 -71.4847
      16 -71.5161      17 -71.4757      18 -71.4739      19 -71.5072      20 -71.5092
      21 -71.5112      22 -71.4780      23 -71.4959      24 -71.4659      25 -71.5695
      26 -71.4991      27 -71.4995      28 -71.5111      29 -71.4986      30 -71.4646
      31 -71.5423      32 -71.5012      33 -71.4910      34 -71.5448      35 -71.4756
      36 -71.4577      37 -71.7131      38 -71.7350      39 -71.6893      40 -71.7789
      41 -71.7139      42 -71.7296      43 -71.7349      44 -71.7309      45 -71.6946
      46 -71.7443      47 -71.7309      48 -71.7268      49 -71.7331      50 -71.7287
      51 -71.6919      52 -71.6871      53 -71.7437      54 -71.7272      55 -71.7107
      56 -71.6973      57 -71.6895      58 -71.6910      59 -71.7001      60 -71.7074
      61 -71.7085      62 -71.6958      63 -71.6876      64 -71.8100      65 -71.6834
      66 -71.7061      67 -71.7060      68 -71.6944      69 -71.6878      70 -71.7698
      71 -71.6966      72 -71.7012      73 -71.1136      74 -71.0062      75 -71.1922
      76 -71.2667      77 -71.0767      78 -71.2071      79 -44.6243      80 -44.5815
      81 -44.6006      82 -44.7285      83 -44.6111      84 -44.5914      85 -44.6002
      86 -44.6577      87 -44.6087      88 -44.8433      89 -44.6094      90 -44.6185
      91 -44.6439      92 -44.5541      93 -44.6021      94 -44.6339      95 -44.6062
      96 -44.5961      97 -44.8548      98 -44.9305      99 -44.9116     100 -44.9384
     101 -44.8063     102 -44.7956     103 -44.9274     104 -44.8641     105 -44.8878
     106 -44.8347     107 -44.8631     108 -44.8225     109 -86.5547     110 -86.5522
     111 -86.5278     112 -86.5728     113 -86.5488     114 -86.5522     115 -86.5564
     116 -86.5453     117 -86.5277     118 -86.6176     119 -86.5376     120 -86.5480
     121 -86.5708     122 -86.5431     123 -86.5272     124 -86.5849     125 -86.5469
     126 -86.5466     127 -36.1107     128 -35.7408     129 -35.9470     130 -35.6926
     131 -35.6294     132 -35.9131
 
 
 
 E-fermi :   2.0866     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0500      2.00000
      2     -36.0386      2.00000
      3     -36.0346      2.00000
      4     -36.0248      2.00000
      5     -36.0027      2.00000
      6     -35.9882      2.00000
      7     -35.9848      2.00000
      8     -35.9718      2.00000
      9     -35.9542      2.00000
     10     -35.9530      2.00000
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    228      -2.9632      2.00000
    229      -2.9563      2.00000
    230      -2.9383      2.00000
    231      -2.9051      2.00000
    232      -2.8886      2.00000
    233      -2.8844      2.00000
    234      -2.8664      2.00000
    235      -2.8612      2.00000
    236      -2.8523      2.00000
    237      -2.8486      2.00000
    238      -2.8261      2.00000
    239      -2.8135      2.00000
    240      -2.8017      2.00000
    241      -2.7946      2.00000
    242      -2.7843      2.00000
    243      -2.7340      2.00000
    244      -2.6687      2.00000
    245      -2.6601      2.00000
    246      -2.6441      2.00000
    247      -2.6340      2.00000
    248      -2.6303      2.00000
    249      -2.6168      2.00000
    250      -2.6044      2.00000
    251      -2.5912      2.00000
    252      -2.5809      2.00000
    253      -2.5623      2.00000
    254      -2.5402      2.00000
    255      -2.4999      2.00000
    256      -2.4866      2.00000
    257      -2.4645      2.00000
    258      -2.4513      2.00000
    259      -2.4395      2.00000
    260      -2.4359      2.00000
    261      -2.4258      2.00000
    262      -2.4206      2.00000
    263      -2.4065      2.00000
    264      -2.3922      2.00000
    265      -2.3673      2.00000
    266      -2.3555      2.00000
    267      -2.3426      2.00000
    268      -2.3329      2.00000
    269      -2.3287      2.00000
    270      -2.3212      2.00000
    271      -2.2633      2.00000
    272      -2.2563      2.00000
    273      -2.1941      2.00000
    274      -2.0851      2.00000
    275      -1.9806      2.00000
    276      -1.7747      2.00000
    277      -1.0697      2.00000
    278      -1.0073      2.00000
    279      -0.9904      2.00000
    280      -0.9855      2.00000
    281      -0.9779      2.00000
    282      -0.9660      2.00000
    283      -0.9588      2.00000
    284      -0.8479      2.00000
    285      -0.8357      2.00000
    286      -0.8267      2.00000
    287      -0.7975      2.00000
    288      -0.7937      2.00000
    289      -0.7846      2.00000
    290      -0.7750      2.00000
    291      -0.7518      2.00000
    292      -0.6978      2.00000
    293      -0.6747      2.00000
    294      -0.6274      2.00000
    295      -0.6166      2.00000
    296      -0.5933      2.00000
    297      -0.5820      2.00000
    298      -0.5712      2.00000
    299      -0.5646      2.00000
    300      -0.5575      2.00000
    301      -0.5540      2.00000
    302      -0.5394      2.00000
    303      -0.5183      2.00000
    304      -0.4982      2.00000
    305      -0.4873      2.00000
    306      -0.4847      2.00000
    307      -0.4698      2.00000
    308      -0.4662      2.00000
    309      -0.4648      2.00000
    310      -0.4460      2.00000
    311      -0.4293      2.00000
    312      -0.4282      2.00000
    313      -0.4140      2.00000
    314      -0.4009      2.00000
    315      -0.3919      2.00000
    316      -0.3586      2.00000
    317      -0.3423      2.00000
    318      -0.3279      2.00000
    319      -0.3262      2.00000
    320      -0.3233      2.00000
    321      -0.3072      2.00000
    322      -0.2998      2.00000
    323      -0.2878      2.00000
    324      -0.2529      2.00000
    325      -0.2493      2.00000
    326      -0.2443      2.00000
    327      -0.2105      2.00000
    328      -0.2002      2.00000
    329      -0.1931      2.00000
    330      -0.1568      2.00000
    331      -0.1119      2.00000
    332      -0.0835      2.00000
    333      -0.0545      2.00000
    334      -0.0418      2.00000
    335      -0.0378      2.00000
    336      -0.0340      2.00000
    337       0.0258      2.00000
    338       0.0444      2.00000
    339       0.0645      2.00000
    340       0.1014      2.00000
    341       0.1062      2.00000
    342       0.1140      2.00000
    343       0.1507      2.00000
    344       0.1540      2.00000
    345       0.1577      2.00000
    346       0.1660      2.00000
    347       0.1694      2.00000
    348       0.1860      2.00000
    349       0.2051      2.00000
    350       0.2084      2.00000
    351       0.2250      2.00000
    352       0.2327      2.00000
    353       0.2722      2.00000
    354       0.3110      2.00000
    355       0.3212      2.00000
    356       0.3360      2.00000
    357       0.3385      2.00000
    358       0.4254      2.00000
    359       0.4314      2.00000
    360       0.4529      2.00000
    361       0.4729      2.00000
    362       0.4865      2.00000
    363       0.5040      2.00000
    364       0.5113      2.00000
    365       0.5171      2.00000
    366       0.5619      2.00000
    367       0.8383      2.00000
    368       0.9015      2.00000
    369       0.9114      2.00000
    370       0.9205      2.00000
    371       0.9448      2.00000
    372       0.9839      2.00000
    373       1.0400      2.00000
    374       1.0480      2.00000
    375       1.0646      2.00000
    376       1.0823      2.00000
    377       1.0876      2.00000
    378       1.1024      2.00000
    379       1.1451      2.00000
    380       1.1483      2.00000
    381       1.1531      2.00000
    382       1.1606      2.00000
    383       1.1836      2.00000
    384       1.1888      2.00000
    385       1.1942      2.00000
    386       1.2084      2.00000
    387       1.2240      2.00000
    388       1.2284      2.00000
    389       1.2455      2.00000
    390       1.2549      2.00000
    391       1.2669      2.00000
    392       1.2742      2.00000
    393       1.2853      2.00000
    394       1.2996      2.00000
    395       1.3164      2.00000
    396       1.3294      2.00000
    397       1.3448      2.00000
    398       1.3487      2.00000
    399       1.3517      2.00000
    400       1.3629      2.00000
    401       1.3724      2.00000
    402       1.3915      2.00000
    403       1.4048      2.00000
    404       1.4069      2.00000
    405       1.4374      2.00000
    406       1.4409      2.00000
    407       1.4579      2.00000
    408       1.4723      2.00000
    409       1.4811      2.00000
    410       1.4944      2.00000
    411       1.5039      2.00000
    412       1.5168      2.00000
    413       1.5394      2.00000
    414       1.5482      2.00000
    415       1.5528      2.00000
    416       1.5638      2.00000
    417       1.5795      2.00000
    418       1.5816      2.00000
    419       1.5949      2.00000
    420       1.6096      2.00000
    421       1.6112      2.00000
    422       1.6273      2.00000
    423       1.6375      2.00000
    424       1.6524      2.00000
    425       1.6748      2.00000
    426       1.7300      2.00000
    427       1.7592      2.00000
    428       1.7720      2.00000
    429       1.7961      2.00000
    430       1.8009      2.00000
    431       1.8104      2.00000
    432       1.8194      2.00000
    433       7.6864      0.00000
    434       8.1021      0.00000
    435       8.1381      0.00000
    436       8.2048      0.00000
    437       8.2766      0.00000
    438       8.4214      0.00000
    439       8.4351      0.00000
    440       8.4490      0.00000
    441       8.4755      0.00000
    442       8.4897      0.00000
    443       8.5086      0.00000
    444       8.5498      0.00000
    445       8.5615      0.00000
    446       8.6078      0.00000
    447       8.6151      0.00000
    448       8.6493      0.00000
    449       8.6949      0.00000
    450       8.7554      0.00000
    451       8.7713      0.00000
    452       8.7954      0.00000
    453       8.8064      0.00000
    454       8.8295      0.00000
    455       8.8619      0.00000
    456       8.8794      0.00000
    457       8.8893      0.00000
    458       8.9121      0.00000
    459       8.9216      0.00000
    460       8.9297      0.00000
    461       8.9590      0.00000
    462       8.9668      0.00000
    463       8.9904      0.00000
    464       9.0003      0.00000
    465       9.0300      0.00000
    466       9.0557      0.00000
    467       9.0686      0.00000
    468       9.0807      0.00000
    469       9.1248      0.00000
    470       9.1321      0.00000
    471       9.1456      0.00000
    472       9.1547      0.00000
    473       9.1782      0.00000
    474       9.1867      0.00000
    475       9.2063      0.00000
    476       9.2342      0.00000
    477       9.2378      0.00000
    478       9.2525      0.00000
    479       9.2557      0.00000
    480       9.2779      0.00000
    481       9.3089      0.00000
    482       9.3249      0.00000
    483       9.3280      0.00000
    484       9.3373      0.00000
    485       9.3403      0.00000
    486       9.3515      0.00000
    487       9.3588      0.00000
    488       9.3812      0.00000
    489       9.3945      0.00000
    490       9.3998      0.00000
    491       9.4026      0.00000
    492       9.4205      0.00000
    493       9.4267      0.00000
    494       9.4314      0.00000
    495       9.4433      0.00000
    496       9.4534      0.00000
    497       9.4622      0.00000
    498       9.4745      0.00000
    499       9.4800      0.00000
    500       9.4955      0.00000
    501       9.5009      0.00000
    502       9.5032      0.00000
    503       9.5134      0.00000
    504       9.5402      0.00000
    505       9.5654      0.00000
    506       9.5752      0.00000
    507       9.5866      0.00000
    508       9.6158      0.00000
    509       9.6322      0.00000
    510       9.6492      0.00000
    511       9.6756      0.00000
    512       9.6877      0.00000
    513       9.7158      0.00000
    514       9.7327      0.00000
    515       9.7376      0.00000
    516       9.7631      0.00000
    517       9.7655      0.00000
    518       9.7843      0.00000
    519       9.8171      0.00000
    520       9.8241      0.00000
    521       9.8498      0.00000
    522       9.9032      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.075
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.075  10.354
 -0.025   0.032  10.300  -0.029  -0.027 -12.243   0.039   0.036
  0.081  -0.104  -0.029  10.403   0.075   0.039 -12.382  -0.100
  0.059  -0.075  -0.027   0.075  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.245   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.167  -0.018   0.059   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.167  -0.046   0.117   2.275  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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    0.48: real time    0.48
    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  -16800.77664-16859.12607-15885.73138    28.79575    44.36336   -30.87664
  Hartree  5632.51847  5602.44479  6051.00046    13.59396    26.09598    -4.88230
  E(xc)   -4053.01692 -4053.26641 -4048.65595     0.10428     0.02207    -0.23980
  Local   -2086.92985 -2009.68805 -3354.76228   -40.83123   -70.22794    21.49942
  n-local -2179.89944 -2181.00366 -2195.80728    -0.18772     0.58009     1.00653
  augment  1163.49587  1164.38544  1164.60849    -0.01440    -0.09600     0.82794
  Kinetic 15118.12858 15133.88982 15064.54648    -0.75732    -0.93817    12.19162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.51882   -43.40303   -45.84033     0.70332    -0.20061    -0.47324
  in kB     -46.46737   -42.44265   -44.82602     0.68776    -0.19618    -0.46277
  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
 -----------------------------------------------------------------------------------------------
   0.971E+02 0.568E+01 0.102E+03   -.116E+03 0.257E+01 -.128E+03   0.191E+02 -.825E+01 0.263E+02   0.356E-03 0.706E-03 0.617E-06
   0.813E+02 -.304E+01 0.944E+02   -.977E+02 0.139E+02 -.121E+03   0.163E+02 -.109E+02 0.271E+02   -.108E-02 0.161E-03 -.191E-03
   0.927E+02 0.532E+01 0.108E+03   -.110E+03 0.390E+01 -.135E+03   0.177E+02 -.923E+01 0.269E+02   -.716E-03 -.693E-03 0.691E-03
   -.795E+02 0.432E+01 -.108E+03   0.975E+02 -.135E+02 0.134E+03   -.181E+02 0.920E+01 -.258E+02   -.119E-02 0.507E-03 -.810E-03
   -.853E+02 0.215E+01 -.953E+02   0.101E+03 -.131E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.525E-03 -.185E-03 0.172E-02
   -.895E+02 -.188E+00 -.100E+03   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.429E-04 0.844E-04 -.962E-03
   -.522E+02 0.790E+02 0.102E+03   0.530E+02 -.986E+02 -.129E+03   -.744E+00 0.196E+02 0.269E+02   -.451E-03 0.129E-04 -.801E-03
   -.394E+02 0.696E+02 0.906E+02   0.381E+02 -.881E+02 -.119E+03   0.133E+01 0.186E+02 0.281E+02   -.700E-03 0.971E-03 0.502E-03
   -.506E+02 0.758E+02 0.109E+03   0.510E+02 -.953E+02 -.136E+03   -.483E+00 0.195E+02 0.272E+02   0.414E-03 0.333E-03 0.205E-03
   0.411E+02 -.712E+02 -.110E+03   -.402E+02 0.897E+02 0.139E+03   -.903E+00 -.185E+02 -.282E+02   0.207E-03 0.359E-03 0.720E-04
   0.408E+02 -.724E+02 -.954E+02   -.389E+02 0.911E+02 0.123E+03   -.188E+01 -.187E+02 -.278E+02   0.402E-03 -.561E-03 0.121E-02
   0.441E+02 -.747E+02 -.101E+03   -.432E+02 0.938E+02 0.129E+03   -.846E+00 -.191E+02 -.276E+02   0.298E-03 -.801E-04 -.350E-03
   -.434E+02 -.882E+02 0.101E+03   0.605E+02 0.989E+02 -.128E+03   -.172E+02 -.107E+02 0.268E+02   0.333E-03 0.802E-04 -.952E-03
   -.422E+02 -.698E+02 0.875E+02   0.598E+02 0.774E+02 -.115E+03   -.175E+02 -.765E+01 0.275E+02   -.959E-04 -.627E-03 -.349E-03
   -.423E+02 -.819E+02 0.109E+03   0.592E+02 0.920E+02 -.136E+03   -.169E+02 -.101E+02 0.270E+02   -.868E-04 0.107E-03 0.120E-02
   0.409E+02 0.763E+02 -.110E+03   -.582E+02 -.854E+02 0.138E+03   0.173E+02 0.912E+01 -.278E+02   0.681E-03 0.484E-03 0.367E-03
   0.445E+02 0.718E+02 -.952E+02   -.620E+02 -.794E+02 0.123E+03   0.175E+02 0.760E+01 -.277E+02   -.900E-03 0.566E-03 0.743E-03
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.174E+02 0.884E+01 -.273E+02   -.978E-05 0.398E-03 -.102E-03
   -.875E+02 -.220E+01 0.982E+02   0.103E+03 -.880E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   0.382E-03 0.551E-03 -.102E-02
   -.100E+03 -.874E+01 0.102E+03   0.118E+03 -.424E+00 -.129E+03   -.176E+02 0.916E+01 0.268E+02   0.467E-03 0.456E-04 -.419E-03
   -.918E+02 -.522E+01 0.104E+03   0.109E+03 -.443E+01 -.131E+03   -.168E+02 0.965E+01 0.271E+02   -.687E-03 -.202E-03 0.608E-03
   0.836E+02 0.161E+01 -.107E+03   -.987E+02 0.907E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.139E-03 0.382E-03 -.950E-03
   0.990E+02 0.101E+02 -.108E+03   -.116E+03 -.269E+00 0.135E+03   0.168E+02 -.986E+01 -.271E+02   -.730E-03 -.222E-03 0.177E-02
   0.886E+02 0.270E+01 -.991E+02   -.105E+03 0.783E+01 0.127E+03   0.162E+02 -.105E+02 -.274E+02   -.275E-03 0.212E-03 0.899E-03
   0.444E+02 -.834E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.161E+01 -.206E+02 0.267E+02   0.160E-03 0.993E-03 -.378E-03
   0.587E+02 -.878E+02 0.999E+02   -.602E+02 0.108E+03 -.126E+03   0.148E+01 -.206E+02 0.261E+02   -.328E-03 0.957E-05 0.128E-03
   0.501E+02 -.809E+02 0.104E+03   -.508E+02 0.101E+03 -.130E+03   0.650E+00 -.202E+02 0.268E+02   0.201E-03 0.111E-03 -.116E-03
   -.435E+02 0.776E+02 -.975E+02   0.421E+02 -.975E+02 0.124E+03   0.143E+01 0.199E+02 -.269E+02   -.439E-04 -.442E-03 -.923E-05
   -.572E+02 0.859E+02 -.109E+03   0.591E+02 -.107E+03 0.135E+03   -.196E+01 0.207E+02 -.263E+02   -.543E-03 -.592E-03 -.533E-04
   -.455E+02 0.776E+02 -.977E+02   0.448E+02 -.974E+02 0.125E+03   0.687E+00 0.198E+02 -.271E+02   0.637E-04 0.549E-03 0.484E-03
   0.395E+02 0.834E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.112E+02 0.270E+02   0.287E-03 -.248E-04 -.360E-03
   0.464E+02 0.929E+02 0.100E+03   -.631E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   -.156E-03 -.324E-03 0.339E-03
   0.422E+02 0.827E+02 0.104E+03   -.588E+02 -.932E+02 -.131E+03   0.166E+02 0.105E+02 0.270E+02   -.663E-03 -.726E-03 0.332E-03
   -.416E+02 -.762E+02 -.919E+02   0.591E+02 0.848E+02 0.118E+03   -.174E+02 -.858E+01 -.266E+02   -.388E-03 0.988E-03 0.394E-03
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   -.432E+02 -.775E+02 -.977E+02   0.604E+02 0.868E+02 0.125E+03   -.173E+02 -.933E+01 -.272E+02   0.699E-03 -.521E-03 0.406E-03
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 -----------------------------------------------------------------------------------------------
   0.158E+02 0.100E+00 -.897E+02   -.499E-12 -.506E-12 -.298E-12   -.158E+02 -.113E+00 0.897E+02   -.109E-02 0.358E-02 -.515E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75282      0.62960      0.49423         0.005544     -0.001330     -0.004800
      2.92002      0.73937      7.34492        -0.019045      0.004498     -0.000760
      2.83399      0.67357     14.27915        -0.007524     -0.005425      0.007899
      2.05961      7.63434      6.32765        -0.004826      0.007610     -0.011258
      1.86376      7.53661     13.32638        -0.009980     -0.004308     -0.011145
      1.90549      7.56110     20.21539        -0.003581      0.003495     -0.002434
      7.54300      2.14272      0.44236        -0.005776      0.006428      0.011154
      7.46647      2.20957      7.30699        -0.001839      0.010931      0.003987
      7.53830      2.13393     14.26731         0.000900      0.002007     -0.004911
     -2.69861      6.10458      6.42101        -0.002118      0.002952      0.007301
     -2.64959      6.07188     13.33687        -0.001134      0.000695      0.014763
     -2.70214      6.10888     20.22734         0.005283     -0.003421     -0.007272
      3.95191      5.44927      0.42069         0.011649     -0.001499      0.007226
      3.95973      5.33272      7.29805        -0.001110     -0.000514     -0.005018
      3.95385      5.45526     14.25851        -0.006284     -0.003903      0.007277
      0.83409      2.88541      6.42653         0.004298      0.000343      0.003196
      0.83378      2.94366     13.34806         0.002268      0.005463     -0.002951
      0.81146      2.87281     20.23354         0.001776      0.001063      0.002492
      1.82636      7.52896      3.83620         0.001175      0.003693     -0.005690
      1.95353      7.59294     10.82571        -0.003139     -0.000466      0.008904
      1.90647      7.57266     17.71337        -0.004688      0.001310     -0.000610
      2.95215      0.72730      2.99342        -0.004261      0.001937      0.004899
      2.90479      0.71852      9.85131         0.006203     -0.007826     -0.007659
      2.91875      0.72738     16.78202         0.001266      0.001422      0.001644
     -2.81528      6.21420      3.92384         0.000356     -0.003127      0.014985
     -2.79883      6.18908     10.84430        -0.003594     -0.004045      0.010301
     -2.76777      6.16976     17.72519         0.001662     -0.004118      0.004974
      7.45762      2.15035      2.94136         0.004104     -0.001085      0.002930
      7.61079      2.07032      9.80659        -0.003127     -0.004139      0.013253
      7.49341      2.13293     16.76948        -0.000985     -0.003820      0.000862
      0.85058      2.76727      3.92718         0.001652     -0.005383      0.005715
      0.84602      2.74312     10.85660         0.004872      0.002387      0.005578
      0.83850      2.78947     17.73182        -0.001519     -0.004051      0.011161
      3.94888      5.35227      2.91816         0.003457      0.006542      0.003367
      3.93796      5.56072      9.79109         0.006019     -0.003319      0.005468
      3.94825      5.41841     16.76081         0.004075     -0.001668      0.004791
     -0.83865      4.03303      1.72260        -0.007018     -0.006337     -0.004413
     -0.84663      4.04420      8.61143         0.005704     -0.002063      0.006351
     -0.84924      4.03467     15.53183        -0.000571     -0.003255      0.002572
      5.63819      4.24240      5.12883         0.009652      0.005776     -0.002481
      5.62332      4.24191     12.05235        -0.007772     -0.001236     -0.000016
      5.62472      4.24357     18.95071         0.006662     -0.000429      0.001174
      1.71183      5.50034      1.66443        -0.002369      0.008485     -0.004410
      1.71385      5.54485      8.54242         0.012637     -0.008580      0.005716
      1.71137      5.51607     15.50384         0.002122     -0.003391      0.004023
      3.08566      2.78559      5.17180        -0.003442      0.010582      0.002566
      3.07674      2.74502     12.09640        -0.005876     -0.002033      0.005128
      3.06348      2.73608     18.99607         0.001544     -0.001716     -0.004747
     -0.85586      6.98896      1.70853        -0.005091      0.002152      0.003567
     -0.87684      6.98938      8.59724        -0.001471      0.003591     -0.005079
     -0.85212      6.99248     15.52366        -0.001459      0.009320      0.001253
      5.67333      1.29382      5.11878         0.001709      0.001447     -0.003315
      5.66099      1.28159     12.06925        -0.002185      0.001106      0.003507
      5.64184      1.27967     18.96879         0.001767     -0.003866     -0.001400
      5.00162      1.03720      1.59071        -0.005498     -0.009984      0.006148
      5.07192      1.00199      8.60778        -0.014603      0.002107      0.000637
      5.02907      1.03320     15.47166        -0.002528      0.003025     -0.006749
     -0.21932      7.26611      5.25416         0.010138      0.011924     -0.005215
     -0.24894      7.25097     12.00895        -0.001088     -0.005428     -0.003644
     -0.25024      7.24210     18.96921        -0.003209      0.004989     -0.000168
      6.15173      3.85623      1.65801        -0.004676      0.003056      0.007121
      6.15184      3.81921      8.70516         0.004983      0.010592      0.004829
      6.14710      3.83021     15.50742         0.006200     -0.000425     -0.001092
     -1.36191      4.48737      5.05512         0.002845     -0.002085      0.000739
     -1.36776      4.42459     11.95740        -0.016947      0.004675     -0.003785
     -1.37117      4.43939     18.91707         0.002547      0.002447     -0.001460
      3.14816      3.37729      1.61693         0.004972     -0.004346      0.002266
      3.15321      3.41994      8.69281         0.002080     -0.004677     -0.001406
      3.16575      3.40366     15.49046        -0.000034      0.001050      0.002335
      1.60293      4.86872      5.10686        -0.004679      0.010842     -0.002140
      1.64320      4.86968     11.97058         0.005183     -0.007933     -0.000446
      1.62128      4.85994     18.93929         0.001145     -0.004670     -0.002911
      4.74754      8.26861      1.96877         0.001070     -0.001344     -0.005369
      0.06092      0.00159      8.32478        -0.009439     -0.003488      0.028956
      0.00671     -0.00015     15.73876        -0.004462     -0.000944     -0.006903
      4.67991      8.26575      5.29832         0.029856      0.006259     -0.052044
      0.01045      0.00196     12.44596        -0.000801      0.000981     -0.017560
      4.77320      8.27053     19.18796         0.003535     -0.000435      0.005696
      1.17513      2.06039      1.69226         0.000110      0.000165      0.003119
      1.20465      2.06264      8.63661        -0.000657     -0.000533      0.006712
      1.20380      2.07866     15.50736        -0.000335     -0.001622      0.001088
      3.60875      6.06475      5.07836         0.002493     -0.008221      0.006030
      3.60619      6.23016     12.04228        -0.002348      0.004332     -0.005454
      3.57549      6.19801     18.94226         0.003308      0.000701      0.001346
      7.14399      0.01331      1.66502         0.001209     -0.003450      0.000578
      2.46190      8.26182      8.61215        -0.003582      0.000317     -0.004516
      2.38258      8.27122     15.49871        -0.005288     -0.002860     -0.001488
      2.35092      0.00895      5.17977        -0.006714      0.000585     -0.000542
     -2.40786      8.26960     12.05590         0.003008      0.005656     -0.001500
      2.39050      0.00189     18.96571         0.002138      0.000425      0.002884
     -3.59189      6.22150      1.67419         0.002477     -0.000169      0.002994
      5.97210      6.20010      8.62332         0.003638      0.001188      0.002150
     -3.57153      6.19396     15.49952         0.002016      0.001575      0.000319
     -1.20757      2.15756      5.10515        -0.003963     -0.002784      0.007121
     -1.16680      2.04717     12.05213        -0.001158      0.001562     -0.002959
     -1.19440      2.07602     18.95304        -0.003141     -0.001241      0.001213
     -0.03680      5.48295      6.87695         0.005613     -0.005527     -0.000940
     -0.00491      5.50153     13.77352        -0.003290     -0.005120     -0.000574
     -0.01773      5.49380     20.69741         0.006396      0.002933     -0.001256
      4.80551      2.76382      6.88135         0.006882     -0.002440      0.001273
      4.79657      2.76866     13.77405         0.001932      0.007376      0.001383
      4.80348      2.78317     20.66009        -0.004002      0.011610      0.002772
      4.76679      2.73517      3.40177        -0.000572     -0.017273      0.001262
      4.75803      2.70535     10.36194         0.005235      0.011135      0.000514
      4.76400      2.74188     17.23917         0.004074      0.000102     -0.002034
      0.05171      5.59308      3.39996        -0.003645     -0.013016     -0.002705
      0.02546      5.53971     10.29161        -0.006005      0.003916     -0.000892
      0.01471      5.52952     17.21748         0.004269     -0.001889     -0.001231
      3.65765      0.24497      1.69571         0.007437      0.016921      0.002497
      3.69968      0.25362      8.59718         0.006472      0.002075      0.026755
      3.67703      0.24980     15.51318        -0.000374     -0.018275     -0.011697
      1.13669      8.03599      5.13591        -0.005770     -0.017021      0.016420
      1.10991      8.01958     12.05970         0.001487      0.003976      0.008073
      1.10454      8.02054     18.96842         0.007066      0.003249     -0.004071
      7.50043      3.07006      1.69046         0.011369     -0.002385     -0.014680
      7.51155      3.05419      8.60973        -0.007367     -0.002448     -0.018357
      7.50388      3.05370     15.51980         0.002367      0.016479      0.001560
     -2.72886      5.24132      5.13126        -0.010134      0.001217     -0.016652
     -2.71636      5.20887     12.04794         0.015043     -0.005673     -0.024195
     -2.72423      5.22060     18.95413         0.005236      0.007141      0.003324
      3.15349      4.93764      1.65065        -0.007181      0.006333     -0.005812
      3.15916      4.97758      8.58157        -0.013378      0.002813     -0.013399
      3.15988      4.96675     15.50250         0.011580     -0.001657     -0.006216
      1.62667      3.30595      5.15979         0.012411     -0.010771      0.004958
      1.63397      3.31098     12.06874        -0.010083      0.001329      0.003155
      1.61809      3.29769     18.97621        -0.004542     -0.000745     -0.001644
      3.96144      8.20084      5.96489        -0.037790     -0.007464     -0.001777
      0.00377      0.00041     13.42424        -0.005157     -0.003752     -0.010427
      4.76087      8.26730     20.16613        -0.001056      0.004622      0.000843
      4.69691      8.26485      2.94911         0.003411     -0.003834      0.005301
      0.21096      0.02055      7.35468         0.009270     -0.004213     -0.013496
      4.77420      8.27068     16.71724         0.006421     -0.000419     -0.004580
 -----------------------------------------------------------------------------------
    total drift:                                0.006243     -0.009321      0.005508


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61184853 eV

  energy  without entropy=     -934.61184853  energy(sigma->0) =     -934.61184853
 
 d Force = 0.3666001E-03[ 0.315E-03, 0.418E-03]  d Energy = 0.3667291E-03-0.129E-06
 d Force = 0.2332764E+00[ 0.232E+00, 0.234E+00]  d Ewald  = 0.2332756E+00 0.821E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.51882      0.70332     -0.47324
      0.70332    -43.40303     -0.20061
     -0.47324     -0.20061    -45.84033
  FORCES: max atom, RMS     0.060325    0.012726
  FORCE total and by dimension    0.146212    0.052044
  Stress total and by dimension   79.023510   47.518822


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


    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   :      61342.12 KBytes
  max/ min on nodes  :       5747.21       4787.44

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.35: real time    9.40


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.83
       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    1.91

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) : 0.1026194E-03  (-0.2291185E-01)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8605930 magnetization 

 Broyden mixing:
  rms(total) = 0.12328E-01    rms(broyden)= 0.12274E-01
  rms(prec ) = 0.12586E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.62746437
  -Hartree energ DENC   =    -17285.70846471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60396853
  PAW double counting   =    101735.19392183  -101731.45955535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.26155511
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61174678 eV

  energy without entropy =     -934.61174678  energy(sigma->0) =     -934.61174678


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




----------------------------------------- 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    0.73: 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) :-0.6128143E-03  (-0.7453904E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8608028 magnetization 

 Broyden mixing:
  rms(total) = 0.50291E-02    rms(broyden)= 0.50123E-02
  rms(prec ) = 0.52585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0170
  1.0170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.62746437
  -Hartree energ DENC   =    -17285.58295157
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59483090
  PAW double counting   =    101729.94479068  -101726.21172486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.37724277
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61235960 eV

  energy without entropy =     -934.61235960  energy(sigma->0) =     -934.61235960


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.95: 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    1.50

 eigenvalue-minimisations  :  5425
 total energy-change (2. order) : 0.6653993E-04  (-0.2320083E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8605988 magnetization 

 Broyden mixing:
  rms(total) = 0.29990E-02    rms(broyden)= 0.29965E-02
  rms(prec ) = 0.31521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6234
  1.0546  2.1922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.62746437
  -Hartree energ DENC   =    -17285.59083507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59541178
  PAW double counting   =    101728.52600085  -101724.79198609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.37082255
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61229306 eV

  energy without entropy =     -934.61229306  energy(sigma->0) =     -934.61229306


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




----------------------------------------- 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    0.80: 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) : 0.1024912E-04  (-0.1427254E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8602346 magnetization 

 Broyden mixing:
  rms(total) = 0.97283E-03    rms(broyden)= 0.97130E-03
  rms(prec ) = 0.10350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3350
  2.1960  0.9045  0.9045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.62746437
  -Hartree energ DENC   =    -17285.59388935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59574272
  PAW double counting   =    101726.54543899  -101722.80901334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.37049985
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61228281 eV

  energy without entropy =     -934.61228281  energy(sigma->0) =     -934.61228281


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




----------------------------------------- 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    1.06: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  5928
 total energy-change (2. order) : 0.3455818E-05  (-0.9913587E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8602635 magnetization 

 Broyden mixing:
  rms(total) = 0.51664E-03    rms(broyden)= 0.51646E-03
  rms(prec ) = 0.55042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4164
  2.2605  0.9211  1.2420  1.2420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.62746437
  -Hartree energ DENC   =    -17285.58324501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59497249
  PAW double counting   =    101726.30991114  -101722.57288939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.38096660
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61227935 eV

  energy without entropy =     -934.61227935  energy(sigma->0) =     -934.61227935


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5181
 total energy-change (2. order) :-0.2429442E-06  (-0.8327695E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8602635 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.62746437
  -Hartree energ DENC   =    -17285.57613935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59444926
  PAW double counting   =    101725.94261779  -101722.20468961
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.38845570
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61227959 eV

  energy without entropy =     -934.61227959  energy(sigma->0) =     -934.61227959


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




 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 -71.4949       2 -71.4865       3 -71.4792       4 -71.5767       5 -71.4642
       6 -71.4789       7 -71.5228       8 -71.4604       9 -71.4855      10 -71.5382
      11 -71.4574      12 -71.4747      13 -71.5356      14 -71.4712      15 -71.4861
      16 -71.5150      17 -71.4750      18 -71.4762      19 -71.5041      20 -71.5094
      21 -71.5131      22 -71.4790      23 -71.4941      24 -71.4666      25 -71.5697
      26 -71.4985      27 -71.5035      28 -71.5121      29 -71.4954      30 -71.4640
      31 -71.5397      32 -71.5001      33 -71.4948      34 -71.5458      35 -71.4712
      36 -71.4579      37 -71.7163      38 -71.7342      39 -71.6918      40 -71.7784
      41 -71.7128      42 -71.7323      43 -71.7335      44 -71.7300      45 -71.6962
      46 -71.7438      47 -71.7294      48 -71.7276      49 -71.7366      50 -71.7241
      51 -71.6941      52 -71.6878      53 -71.7385      54 -71.7308      55 -71.7126
      56 -71.6932      57 -71.6901      58 -71.6897      59 -71.6994      60 -71.7106
      61 -71.7093      62 -71.6936      63 -71.6882      64 -71.8089      65 -71.6836
      66 -71.7105      67 -71.7049      68 -71.6906      69 -71.6891      70 -71.7672
      71 -71.6962      72 -71.7038      73 -71.1135      74 -71.0043      75 -71.1944
      76 -71.2678      77 -71.0760      78 -71.2104      79 -44.6246      80 -44.5781
      81 -44.6030      82 -44.7286      83 -44.6102      84 -44.5956      85 -44.6015
      86 -44.6544      87 -44.6099      88 -44.8420      89 -44.6064      90 -44.6209
      91 -44.6456      92 -44.5500      93 -44.6029      94 -44.6341      95 -44.6039
      96 -44.5999      97 -44.8530      98 -44.9310      99 -44.9141     100 -44.9354
     101 -44.8052     102 -44.7975     103 -44.9270     104 -44.8614     105 -44.8883
     106 -44.8345     107 -44.8618     108 -44.8243     109 -86.5565     110 -86.5486
     111 -86.5292     112 -86.5727     113 -86.5476     114 -86.5552     115 -86.5584
     116 -86.5433     117 -86.5285     118 -86.6171     119 -86.5365     120 -86.5517
     121 -86.5706     122 -86.5402     123 -86.5287     124 -86.5833     125 -86.5465
     126 -86.5490     127 -36.1001     128 -35.7392     129 -35.9510     130 -35.6898
     131 -35.6229     132 -35.9157
 
 
 
 E-fermi :   2.0762     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0477      2.00000
      2     -36.0391      2.00000
      3     -36.0337      2.00000
      4     -36.0272      2.00000
      5     -36.0032      2.00000
      6     -35.9868      2.00000
      7     -35.9821      2.00000
      8     -35.9703      2.00000
      9     -35.9534      2.00000
     10     -35.9521      2.00000
     11     -35.9431      2.00000
     12     -35.9254      2.00000
     13     -35.9211      2.00000
     14     -35.8571      2.00000
     15     -35.7743      2.00000
     16     -35.7681      2.00000
     17     -35.7661      2.00000
     18     -35.7478      2.00000
     19     -35.7448      2.00000
     20     -35.7352      2.00000
     21     -35.7322      2.00000
     22     -35.7292      2.00000
     23     -35.7284      2.00000
     24     -35.7274      2.00000
     25     -35.7269      2.00000
     26     -35.7259      2.00000
     27     -35.7255      2.00000
     28     -35.7218      2.00000
     29     -35.7034      2.00000
     30     -35.6767      2.00000
     31     -18.3383      2.00000
     32     -18.3090      2.00000
     33     -18.3027      2.00000
     34     -18.2939      2.00000
     35     -18.2719      2.00000
     36     -18.2595      2.00000
     37     -18.2542      2.00000
     38     -18.2489      2.00000
     39     -18.2421      2.00000
     40     -18.2234      2.00000
     41     -18.2188      2.00000
     42     -18.1767      2.00000
     43     -18.1669      2.00000
     44     -18.1580      2.00000
     45     -18.1543      2.00000
     46     -18.1426      2.00000
     47     -18.0717      2.00000
     48     -18.0642      2.00000
     49     -17.5650      2.00000
     50     -17.4488      2.00000
     51     -17.4464      2.00000
     52     -17.3298      2.00000
     53     -17.2898      2.00000
     54     -17.2730      2.00000
     55     -17.2526      2.00000
     56     -17.2492      2.00000
     57     -17.2367      2.00000
     58     -17.2325      2.00000
     59     -17.2247      2.00000
     60     -17.2227      2.00000
     61     -17.2185      2.00000
     62     -17.1997      2.00000
     63     -17.1902      2.00000
     64     -17.1820      2.00000
     65     -17.1808      2.00000
     66     -17.1629      2.00000
     67     -17.1604      2.00000
     68     -17.1523      2.00000
     69     -17.1321      2.00000
     70     -17.1224      2.00000
     71     -17.1149      2.00000
     72     -17.1105      2.00000
     73     -17.0960      2.00000
     74     -17.0891      2.00000
     75     -17.0839      2.00000
     76     -17.0797      2.00000
     77     -17.0760      2.00000
     78     -17.0726      2.00000
     79     -17.0657      2.00000
     80     -17.0557      2.00000
     81     -17.0536      2.00000
     82     -17.0494      2.00000
     83     -17.0408      2.00000
     84     -17.0391      2.00000
     85     -17.0377      2.00000
     86     -17.0337      2.00000
     87     -17.0257      2.00000
     88     -17.0052      2.00000
     89     -16.9953      2.00000
     90     -16.9817      2.00000
     91     -16.9745      2.00000
     92     -16.9614      2.00000
     93     -16.9603      2.00000
     94     -16.9539      2.00000
     95     -16.9359      2.00000
     96     -16.9147      2.00000
     97     -16.8999      2.00000
     98     -16.8967      2.00000
     99     -16.8930      2.00000
    100     -16.8902      2.00000
    101     -16.8892      2.00000
    102     -16.8865      2.00000
    103     -16.8776      2.00000
    104     -16.8756      2.00000
    105     -16.8711      2.00000
    106     -16.8686      2.00000
    107     -16.8663      2.00000
    108     -16.8584      2.00000
    109     -16.8579      2.00000
    110     -16.8528      2.00000
    111     -16.8466      2.00000
    112     -16.8377      2.00000
    113     -16.8360      2.00000
    114     -16.8334      2.00000
    115     -16.8235      2.00000
    116     -16.8092      2.00000
    117     -16.8014      2.00000
    118     -16.7966      2.00000
    119     -16.7932      2.00000
    120     -16.7840      2.00000
    121     -16.7744      2.00000
    122     -16.7425      2.00000
    123     -16.7303      2.00000
    124     -16.7055      2.00000
    125     -16.6973      2.00000
    126     -16.6930      2.00000
    127     -16.6871      2.00000
    128     -16.6832      2.00000
    129     -16.6822      2.00000
    130     -16.6732      2.00000
    131     -16.6434      2.00000
    132     -16.6412      2.00000
    133     -16.6363      2.00000
    134     -16.6264      2.00000
    135     -16.6103      2.00000
    136     -16.6032      2.00000
    137     -16.5995      2.00000
    138     -16.5944      2.00000
    139     -15.5900      2.00000
    140     -15.4542      2.00000
    141     -15.4434      2.00000
    142     -15.4384      2.00000
    143     -15.4240      2.00000
    144     -15.3934      2.00000
    145     -15.3834      2.00000
    146     -15.3797      2.00000
    147     -15.3755      2.00000
    148     -15.3707      2.00000
    149     -15.3614      2.00000
    150     -15.3452      2.00000
    151     -15.3258      2.00000
    152     -15.3232      2.00000
    153     -15.3143      2.00000
    154     -15.3064      2.00000
    155     -15.2756      2.00000
    156     -15.2529      2.00000
    157     -15.2431      2.00000
    158     -15.2330      2.00000
    159     -15.2296      2.00000
    160     -15.2256      2.00000
    161     -15.2071      2.00000
    162     -15.2062      2.00000
    163     -15.2008      2.00000
    164     -15.1958      2.00000
    165     -15.1892      2.00000
    166     -15.1848      2.00000
    167     -15.1843      2.00000
    168     -15.1768      2.00000
    169     -15.1722      2.00000
    170     -15.1688      2.00000
    171     -15.1633      2.00000
    172     -15.1558      2.00000
    173     -15.1454      2.00000
    174     -15.1411      2.00000
    175     -15.1288      2.00000
    176     -15.0989      2.00000
    177     -15.0953      2.00000
    178     -15.0911      2.00000
    179     -15.0892      2.00000
    180     -15.0853      2.00000
    181     -15.0798      2.00000
    182     -15.0586      2.00000
    183     -15.0558      2.00000
    184     -15.0474      2.00000
    185     -15.0431      2.00000
    186     -15.0375      2.00000
    187     -15.0319      2.00000
    188     -15.0134      2.00000
    189     -15.0095      2.00000
    190     -14.9573      2.00000
    191     -14.9480      2.00000
    192     -14.9349      2.00000
    193     -14.9106      2.00000
    194     -14.8071      2.00000
    195     -14.7535      2.00000
    196     -14.6683      2.00000
    197     -14.6457      2.00000
    198     -14.5205      2.00000
    199      -5.3329      2.00000
    200      -5.1885      2.00000
    201      -5.1789      2.00000
    202      -5.0062      2.00000
    203      -5.0043      2.00000
    204      -4.9392      2.00000
    205      -4.9309      2.00000
    206      -4.9228      2.00000
    207      -4.9131      2.00000
    208      -4.9062      2.00000
    209      -4.8956      2.00000
    210      -4.8585      2.00000
    211      -4.8479      2.00000
    212      -4.8303      2.00000
    213      -4.8281      2.00000
    214      -4.8246      2.00000
    215      -4.8144      2.00000
    216      -4.8112      2.00000
    217      -3.2042      2.00000
    218      -3.1351      2.00000
    219      -3.0843      2.00000
    220      -3.0740      2.00000
    221      -3.0414      2.00000
    222      -3.0292      2.00000
    223      -3.0248      2.00000
    224      -3.0185      2.00000
    225      -3.0108      2.00000
    226      -2.9978      2.00000
    227      -2.9921      2.00000
    228      -2.9873      2.00000
    229      -2.9798      2.00000
    230      -2.9771      2.00000
    231      -2.9599      2.00000
    232      -2.9336      2.00000
    233      -2.9281      2.00000
    234      -2.9252      2.00000
    235      -2.8731      2.00000
    236      -2.8572      2.00000
    237      -2.8002      2.00000
    238      -2.7846      2.00000
    239      -2.7770      2.00000
    240      -2.7541      2.00000
    241      -2.7503      2.00000
    242      -2.7212      2.00000
    243      -2.7047      2.00000
    244      -2.6568      2.00000
    245      -2.6544      2.00000
    246      -2.6431      2.00000
    247      -2.6394      2.00000
    248      -2.6254      2.00000
    249      -2.6062      2.00000
    250      -2.6011      2.00000
    251      -2.5763      2.00000
    252      -2.5679      2.00000
    253      -2.5557      2.00000
    254      -2.5480      2.00000
    255      -2.5447      2.00000
    256      -2.5425      2.00000
    257      -2.4963      2.00000
    258      -2.4802      2.00000
    259      -2.4789      2.00000
    260      -2.4714      2.00000
    261      -2.4617      2.00000
    262      -2.4573      2.00000
    263      -2.4411      2.00000
    264      -2.4333      2.00000
    265      -2.4300      2.00000
    266      -2.4215      2.00000
    267      -2.4097      2.00000
    268      -2.4080      2.00000
    269      -2.3869      2.00000
    270      -2.3581      2.00000
    271      -2.3397      2.00000
    272      -2.2990      2.00000
    273      -2.2773      2.00000
    274      -2.0890      2.00000
    275      -2.0022      2.00000
    276      -1.7875      2.00000
    277      -1.1169      2.00000
    278      -1.0979      2.00000
    279      -1.0693      2.00000
    280      -1.0582      2.00000
    281      -1.0510      2.00000
    282      -1.0187      2.00000
    283      -0.8940      2.00000
    284      -0.8745      2.00000
    285      -0.8694      2.00000
    286      -0.8618      2.00000
    287      -0.7950      2.00000
    288      -0.7890      2.00000
    289      -0.7483      2.00000
    290      -0.7427      2.00000
    291      -0.7199      2.00000
    292      -0.6964      2.00000
    293      -0.6912      2.00000
    294      -0.6873      2.00000
    295      -0.6802      2.00000
    296      -0.6623      2.00000
    297      -0.6523      2.00000
    298      -0.6172      2.00000
    299      -0.5364      2.00000
    300      -0.5218      2.00000
    301      -0.5160      2.00000
    302      -0.5122      2.00000
    303      -0.5009      2.00000
    304      -0.4968      2.00000
    305      -0.4886      2.00000
    306      -0.4705      2.00000
    307      -0.4666      2.00000
    308      -0.4643      2.00000
    309      -0.4618      2.00000
    310      -0.4474      2.00000
    311      -0.4313      2.00000
    312      -0.4068      2.00000
    313      -0.3994      2.00000
    314      -0.3911      2.00000
    315      -0.3783      2.00000
    316      -0.3647      2.00000
    317      -0.3486      2.00000
    318      -0.3443      2.00000
    319      -0.3397      2.00000
    320      -0.3304      2.00000
    321      -0.3170      2.00000
    322      -0.2982      2.00000
    323      -0.2872      2.00000
    324      -0.2774      2.00000
    325      -0.2672      2.00000
    326      -0.2649      2.00000
    327      -0.2539      2.00000
    328      -0.2437      2.00000
    329      -0.0668      2.00000
    330      -0.0587      2.00000
    331       0.0075      2.00000
    332       0.0182      2.00000
    333       0.0379      2.00000
    334       0.0385      2.00000
    335       0.0461      2.00000
    336       0.0488      2.00000
    337       0.0535      2.00000
    338       0.0840      2.00000
    339       0.0987      2.00000
    340       0.1124      2.00000
    341       0.1205      2.00000
    342       0.1356      2.00000
    343       0.1394      2.00000
    344       0.1753      2.00000
    345       0.1824      2.00000
    346       0.1853      2.00000
    347       0.1907      2.00000
    348       0.1988      2.00000
    349       0.2024      2.00000
    350       0.2071      2.00000
    351       0.2300      2.00000
    352       0.2451      2.00000
    353       0.2574      2.00000
    354       0.2616      2.00000
    355       0.2705      2.00000
    356       0.2813      2.00000
    357       0.2923      2.00000
    358       0.2980      2.00000
    359       0.3795      2.00000
    360       0.3957      2.00000
    361       0.4077      2.00000
    362       0.4088      2.00000
    363       0.4245      2.00000
    364       0.4579      2.00000
    365       0.4924      2.00000
    366       0.6821      2.00000
    367       0.8762      2.00000
    368       0.9238      2.00000
    369       0.9289      2.00000
    370       0.9434      2.00000
    371       0.9562      2.00000
    372       0.9654      2.00000
    373       0.9714      2.00000
    374       0.9997      2.00000
    375       1.0026      2.00000
    376       1.0165      2.00000
    377       1.0359      2.00000
    378       1.0460      2.00000
    379       1.0644      2.00000
    380       1.1249      2.00000
    381       1.1422      2.00000
    382       1.1907      2.00000
    383       1.1949      2.00000
    384       1.2051      2.00000
    385       1.2335      2.00000
    386       1.2388      2.00000
    387       1.2468      2.00000
    388       1.2492      2.00000
    389       1.2544      2.00000
    390       1.2617      2.00000
    391       1.2642      2.00000
    392       1.2724      2.00000
    393       1.2817      2.00000
    394       1.2880      2.00000
    395       1.3023      2.00000
    396       1.3069      2.00000
    397       1.3214      2.00000
    398       1.3256      2.00000
    399       1.3540      2.00000
    400       1.3716      2.00000
    401       1.3793      2.00000
    402       1.4077      2.00000
    403       1.4132      2.00000
    404       1.4256      2.00000
    405       1.4268      2.00000
    406       1.4380      2.00000
    407       1.4612      2.00000
    408       1.4765      2.00000
    409       1.4860      2.00000
    410       1.5239      2.00000
    411       1.5324      2.00000
    412       1.5394      2.00000
    413       1.5731      2.00000
    414       1.5867      2.00000
    415       1.6318      2.00000
    416       1.6357      2.00000
    417       1.6487      2.00000
    418       1.6510      2.00000
    419       1.6584      2.00000
    420       1.6808      2.00000
    421       1.6880      2.00000
    422       1.6943      2.00000
    423       1.6983      2.00000
    424       1.7023      2.00000
    425       1.7138      2.00000
    426       1.7296      2.00000
    427       1.7400      2.00000
    428       1.7447      2.00000
    429       1.7643      2.00000
    430       1.7818      2.00000
    431       1.7998      2.00000
    432       1.8067      2.00000
    433       7.1295      0.00000
    434       7.7460      0.00000
    435       7.7902      0.00000
    436       8.1732      0.00000
    437       8.4046      0.00000
    438       8.4517      0.00000
    439       8.4944      0.00000
    440       8.5061      0.00000
    441       8.5419      0.00000
    442       8.5500      0.00000
    443       8.5679      0.00000
    444       8.5867      0.00000
    445       8.5907      0.00000
    446       8.6157      0.00000
    447       8.6344      0.00000
    448       8.6621      0.00000
    449       8.6876      0.00000
    450       8.7027      0.00000
    451       8.7225      0.00000
    452       8.7283      0.00000
    453       8.7343      0.00000
    454       8.7403      0.00000
    455       8.7693      0.00000
    456       8.8201      0.00000
    457       8.8859      0.00000
    458       8.9333      0.00000
    459       8.9478      0.00000
    460       8.9592      0.00000
    461       9.0172      0.00000
    462       9.0254      0.00000
    463       9.0412      0.00000
    464       9.0453      0.00000
    465       9.0514      0.00000
    466       9.0718      0.00000
    467       9.0748      0.00000
    468       9.0848      0.00000
    469       9.0926      0.00000
    470       9.1225      0.00000
    471       9.1469      0.00000
    472       9.1547      0.00000
    473       9.1845      0.00000
    474       9.2015      0.00000
    475       9.2143      0.00000
    476       9.2350      0.00000
    477       9.2457      0.00000
    478       9.2474      0.00000
    479       9.2582      0.00000
    480       9.2602      0.00000
    481       9.2727      0.00000
    482       9.2772      0.00000
    483       9.2955      0.00000
    484       9.3032      0.00000
    485       9.3277      0.00000
    486       9.3287      0.00000
    487       9.3482      0.00000
    488       9.3702      0.00000
    489       9.3879      0.00000
    490       9.4563      0.00000
    491       9.4725      0.00000
    492       9.4985      0.00000
    493       9.5037      0.00000
    494       9.5147      0.00000
    495       9.5281      0.00000
    496       9.5347      0.00000
    497       9.5432      0.00000
    498       9.5483      0.00000
    499       9.5545      0.00000
    500       9.5625      0.00000
    501       9.5688      0.00000
    502       9.5782      0.00000
    503       9.5962      0.00000
    504       9.6072      0.00000
    505       9.6160      0.00000
    506       9.6201      0.00000
    507       9.6341      0.00000
    508       9.6387      0.00000
    509       9.6600      0.00000
    510       9.6694      0.00000
    511       9.6765      0.00000
    512       9.6809      0.00000
    513       9.6965      0.00000
    514       9.7012      0.00000
    515       9.7098      0.00000
    516       9.7261      0.00000
    517       9.7369      0.00000
    518       9.7484      0.00000
    519       9.7747      0.00000
    520       9.7982      0.00000
    521       9.8193      0.00000
    522       9.8807      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0476      2.00000
      2     -36.0391      2.00000
      3     -36.0337      2.00000
      4     -36.0272      2.00000
      5     -36.0032      2.00000
      6     -35.9868      2.00000
      7     -35.9821      2.00000
      8     -35.9703      2.00000
      9     -35.9534      2.00000
     10     -35.9521      2.00000
     11     -35.9431      2.00000
     12     -35.9254      2.00000
     13     -35.9211      2.00000
     14     -35.8571      2.00000
     15     -35.7743      2.00000
     16     -35.7681      2.00000
     17     -35.7661      2.00000
     18     -35.7478      2.00000
     19     -35.7448      2.00000
     20     -35.7352      2.00000
     21     -35.7322      2.00000
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    166     -15.1946      2.00000
    167     -15.1802      2.00000
    168     -15.1736      2.00000
    169     -15.1694      2.00000
    170     -15.1599      2.00000
    171     -15.1334      2.00000
    172     -15.1311      2.00000
    173     -15.1192      2.00000
    174     -15.1135      2.00000
    175     -15.1056      2.00000
    176     -15.0958      2.00000
    177     -15.0913      2.00000
    178     -15.0851      2.00000
    179     -15.0782      2.00000
    180     -15.0720      2.00000
    181     -15.0665      2.00000
    182     -15.0611      2.00000
    183     -15.0523      2.00000
    184     -15.0516      2.00000
    185     -15.0450      2.00000
    186     -15.0413      2.00000
    187     -15.0362      2.00000
    188     -15.0030      2.00000
    189     -14.9983      2.00000
    190     -14.9753      2.00000
    191     -14.9525      2.00000
    192     -14.9075      2.00000
    193     -14.8964      2.00000
    194     -14.7843      2.00000
    195     -14.7504      2.00000
    196     -14.6661      2.00000
    197     -14.6445      2.00000
    198     -14.5148      2.00000
    199      -5.2017      2.00000
    200      -5.1311      2.00000
    201      -5.0932      2.00000
    202      -5.0807      2.00000
    203      -5.0150      2.00000
    204      -5.0055      2.00000
    205      -4.9947      2.00000
    206      -4.9344      2.00000
    207      -4.9310      2.00000
    208      -4.9244      2.00000
    209      -4.9209      2.00000
    210      -4.9065      2.00000
    211      -4.8598      2.00000
    212      -4.8472      2.00000
    213      -4.8242      2.00000
    214      -4.7944      2.00000
    215      -4.7879      2.00000
    216      -4.7416      2.00000
    217      -3.3613      2.00000
    218      -3.2723      2.00000
    219      -3.2467      2.00000
    220      -3.2131      2.00000
    221      -3.1970      2.00000
    222      -3.1890      2.00000
    223      -3.0930      2.00000
    224      -3.0109      2.00000
    225      -2.9919      2.00000
    226      -2.9849      2.00000
    227      -2.9660      2.00000
    228      -2.9633      2.00000
    229      -2.9561      2.00000
    230      -2.9379      2.00000
    231      -2.9047      2.00000
    232      -2.8886      2.00000
    233      -2.8841      2.00000
    234      -2.8660      2.00000
    235      -2.8617      2.00000
    236      -2.8527      2.00000
    237      -2.8481      2.00000
    238      -2.8261      2.00000
    239      -2.8137      2.00000
    240      -2.8018      2.00000
    241      -2.7943      2.00000
    242      -2.7845      2.00000
    243      -2.7339      2.00000
    244      -2.6682      2.00000
    245      -2.6598      2.00000
    246      -2.6444      2.00000
    247      -2.6343      2.00000
    248      -2.6301      2.00000
    249      -2.6162      2.00000
    250      -2.6041      2.00000
    251      -2.5914      2.00000
    252      -2.5810      2.00000
    253      -2.5626      2.00000
    254      -2.5400      2.00000
    255      -2.4998      2.00000
    256      -2.4855      2.00000
    257      -2.4642      2.00000
    258      -2.4514      2.00000
    259      -2.4391      2.00000
    260      -2.4359      2.00000
    261      -2.4259      2.00000
    262      -2.4209      2.00000
    263      -2.4063      2.00000
    264      -2.3917      2.00000
    265      -2.3670      2.00000
    266      -2.3561      2.00000
    267      -2.3429      2.00000
    268      -2.3319      2.00000
    269      -2.3289      2.00000
    270      -2.3213      2.00000
    271      -2.2634      2.00000
    272      -2.2570      2.00000
    273      -2.1932      2.00000
    274      -2.0842      2.00000
    275      -1.9798      2.00000
    276      -1.7759      2.00000
    277      -1.0698      2.00000
    278      -1.0074      2.00000
    279      -0.9914      2.00000
    280      -0.9853      2.00000
    281      -0.9765      2.00000
    282      -0.9664      2.00000
    283      -0.9589      2.00000
    284      -0.8477      2.00000
    285      -0.8350      2.00000
    286      -0.8271      2.00000
    287      -0.7983      2.00000
    288      -0.7928      2.00000
    289      -0.7841      2.00000
    290      -0.7747      2.00000
    291      -0.7514      2.00000
    292      -0.6974      2.00000
    293      -0.6748      2.00000
    294      -0.6277      2.00000
    295      -0.6166      2.00000
    296      -0.5935      2.00000
    297      -0.5813      2.00000
    298      -0.5712      2.00000
    299      -0.5648      2.00000
    300      -0.5576      2.00000
    301      -0.5541      2.00000
    302      -0.5396      2.00000
    303      -0.5187      2.00000
    304      -0.4978      2.00000
    305      -0.4870      2.00000
    306      -0.4844      2.00000
    307      -0.4696      2.00000
    308      -0.4663      2.00000
    309      -0.4644      2.00000
    310      -0.4453      2.00000
    311      -0.4291      2.00000
    312      -0.4277      2.00000
    313      -0.4140      2.00000
    314      -0.4009      2.00000
    315      -0.3918      2.00000
    316      -0.3585      2.00000
    317      -0.3422      2.00000
    318      -0.3276      2.00000
    319      -0.3264      2.00000
    320      -0.3234      2.00000
    321      -0.3070      2.00000
    322      -0.2997      2.00000
    323      -0.2879      2.00000
    324      -0.2525      2.00000
    325      -0.2492      2.00000
    326      -0.2441      2.00000
    327      -0.2107      2.00000
    328      -0.1999      2.00000
    329      -0.1929      2.00000
    330      -0.1567      2.00000
    331      -0.1115      2.00000
    332      -0.0837      2.00000
    333      -0.0544      2.00000
    334      -0.0421      2.00000
    335      -0.0376      2.00000
    336      -0.0336      2.00000
    337       0.0257      2.00000
    338       0.0447      2.00000
    339       0.0646      2.00000
    340       0.1011      2.00000
    341       0.1065      2.00000
    342       0.1140      2.00000
    343       0.1511      2.00000
    344       0.1536      2.00000
    345       0.1574      2.00000
    346       0.1664      2.00000
    347       0.1698      2.00000
    348       0.1862      2.00000
    349       0.2050      2.00000
    350       0.2083      2.00000
    351       0.2251      2.00000
    352       0.2329      2.00000
    353       0.2721      2.00000
    354       0.3101      2.00000
    355       0.3217      2.00000
    356       0.3362      2.00000
    357       0.3388      2.00000
    358       0.4256      2.00000
    359       0.4311      2.00000
    360       0.4531      2.00000
    361       0.4733      2.00000
    362       0.4862      2.00000
    363       0.5046      2.00000
    364       0.5112      2.00000
    365       0.5167      2.00000
    366       0.5620      2.00000
    367       0.8392      2.00000
    368       0.8999      2.00000
    369       0.9104      2.00000
    370       0.9203      2.00000
    371       0.9452      2.00000
    372       0.9850      2.00000
    373       1.0374      2.00000
    374       1.0478      2.00000
    375       1.0634      2.00000
    376       1.0828      2.00000
    377       1.0882      2.00000
    378       1.1024      2.00000
    379       1.1445      2.00000
    380       1.1485      2.00000
    381       1.1537      2.00000
    382       1.1604      2.00000
    383       1.1822      2.00000
    384       1.1889      2.00000
    385       1.1941      2.00000
    386       1.2088      2.00000
    387       1.2238      2.00000
    388       1.2280      2.00000
    389       1.2451      2.00000
    390       1.2542      2.00000
    391       1.2669      2.00000
    392       1.2739      2.00000
    393       1.2852      2.00000
    394       1.2994      2.00000
    395       1.3168      2.00000
    396       1.3290      2.00000
    397       1.3441      2.00000
    398       1.3482      2.00000
    399       1.3520      2.00000
    400       1.3636      2.00000
    401       1.3730      2.00000
    402       1.3914      2.00000
    403       1.4054      2.00000
    404       1.4069      2.00000
    405       1.4374      2.00000
    406       1.4407      2.00000
    407       1.4583      2.00000
    408       1.4725      2.00000
    409       1.4809      2.00000
    410       1.4949      2.00000
    411       1.5034      2.00000
    412       1.5165      2.00000
    413       1.5399      2.00000
    414       1.5476      2.00000
    415       1.5523      2.00000
    416       1.5637      2.00000
    417       1.5793      2.00000
    418       1.5820      2.00000
    419       1.5950      2.00000
    420       1.6097      2.00000
    421       1.6109      2.00000
    422       1.6285      2.00000
    423       1.6374      2.00000
    424       1.6530      2.00000
    425       1.6744      2.00000
    426       1.7299      2.00000
    427       1.7603      2.00000
    428       1.7713      2.00000
    429       1.7959      2.00000
    430       1.8010      2.00000
    431       1.8112      2.00000
    432       1.8188      2.00000
    433       7.6851      0.00000
    434       8.1020      0.00000
    435       8.1382      0.00000
    436       8.2047      0.00000
    437       8.2766      0.00000
    438       8.4214      0.00000
    439       8.4358      0.00000
    440       8.4486      0.00000
    441       8.4752      0.00000
    442       8.4897      0.00000
    443       8.5089      0.00000
    444       8.5498      0.00000
    445       8.5617      0.00000
    446       8.6079      0.00000
    447       8.6145      0.00000
    448       8.6499      0.00000
    449       8.6947      0.00000
    450       8.7550      0.00000
    451       8.7712      0.00000
    452       8.7951      0.00000
    453       8.8064      0.00000
    454       8.8299      0.00000
    455       8.8607      0.00000
    456       8.8793      0.00000
    457       8.8896      0.00000
    458       8.9120      0.00000
    459       8.9220      0.00000
    460       8.9300      0.00000
    461       8.9592      0.00000
    462       8.9662      0.00000
    463       8.9895      0.00000
    464       9.0009      0.00000
    465       9.0302      0.00000
    466       9.0558      0.00000
    467       9.0684      0.00000
    468       9.0810      0.00000
    469       9.1249      0.00000
    470       9.1327      0.00000
    471       9.1453      0.00000
    472       9.1546      0.00000
    473       9.1784      0.00000
    474       9.1864      0.00000
    475       9.2056      0.00000
    476       9.2342      0.00000
    477       9.2376      0.00000
    478       9.2524      0.00000
    479       9.2556      0.00000
    480       9.2781      0.00000
    481       9.3085      0.00000
    482       9.3251      0.00000
    483       9.3284      0.00000
    484       9.3373      0.00000
    485       9.3401      0.00000
    486       9.3518      0.00000
    487       9.3586      0.00000
    488       9.3811      0.00000
    489       9.3948      0.00000
    490       9.3999      0.00000
    491       9.4024      0.00000
    492       9.4199      0.00000
    493       9.4274      0.00000
    494       9.4320      0.00000
    495       9.4432      0.00000
    496       9.4528      0.00000
    497       9.4622      0.00000
    498       9.4745      0.00000
    499       9.4797      0.00000
    500       9.4956      0.00000
    501       9.5004      0.00000
    502       9.5029      0.00000
    503       9.5132      0.00000
    504       9.5400      0.00000
    505       9.5652      0.00000
    506       9.5756      0.00000
    507       9.5867      0.00000
    508       9.6156      0.00000
    509       9.6328      0.00000
    510       9.6489      0.00000
    511       9.6752      0.00000
    512       9.6869      0.00000
    513       9.7148      0.00000
    514       9.7291      0.00000
    515       9.7366      0.00000
    516       9.7587      0.00000
    517       9.7635      0.00000
    518       9.7820      0.00000
    519       9.8123      0.00000
    520       9.8213      0.00000
    521       9.8438      0.00000
    522       9.8932      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.075
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.075  10.354
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.075   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.075  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.075   0.245   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.059   0.043
 -0.075  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16800.09303-16859.81005-15886.19233    28.98063    44.63744   -31.47217
  Hartree  5632.76906  5601.99050  6050.82391    13.68326    26.17127    -5.16315
  E(xc)   -4052.99818 -4053.24990 -4048.63908     0.10432     0.02286    -0.24191
  Local   -2087.81442 -2008.52708 -3354.20862   -41.06627   -70.57498    22.36936
  n-local -2179.87359 -2181.00307 -2195.80136    -0.17608     0.58302     1.00136
  augment  1163.48938  1164.37725  1164.60947    -0.01946    -0.09602     0.82747
  Kinetic 15117.98209 15133.81079 15064.53889    -0.82582    -0.95005    12.22388
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.57757   -43.45044   -45.90800     0.68057    -0.20646    -0.45516
  in kB     -46.52483   -42.48901   -44.89219     0.66551    -0.20189    -0.44509
  external pressure =      -44.64 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
 -----------------------------------------------------------------------------------------------
   0.970E+02 0.571E+01 0.102E+03   -.116E+03 0.257E+01 -.128E+03   0.191E+02 -.828E+01 0.263E+02   -.118E-03 0.361E-03 -.843E-03
   0.812E+02 -.292E+01 0.944E+02   -.976E+02 0.138E+02 -.121E+03   0.163E+02 -.109E+02 0.270E+02   0.375E-04 -.156E-03 -.727E-03
   0.928E+02 0.522E+01 0.108E+03   -.110E+03 0.400E+01 -.134E+03   0.177E+02 -.922E+01 0.269E+02   0.539E-04 -.298E-03 0.164E-02
   -.796E+02 0.447E+01 -.108E+03   0.976E+02 -.137E+02 0.134E+03   -.181E+02 0.919E+01 -.258E+02   -.421E-03 0.133E-03 -.659E-03
   -.853E+02 0.217E+01 -.953E+02   0.101E+03 -.131E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.126E-03 -.234E-04 0.148E-02
   -.895E+02 -.229E+00 -.100E+03   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.200E-03 -.121E-03 -.339E-03
   -.522E+02 0.791E+02 0.102E+03   0.529E+02 -.986E+02 -.129E+03   -.720E+00 0.196E+02 0.269E+02   -.519E-04 -.166E-03 -.795E-03
   -.395E+02 0.696E+02 0.907E+02   0.382E+02 -.882E+02 -.119E+03   0.134E+01 0.186E+02 0.281E+02   -.385E-03 -.256E-03 -.876E-03
   -.505E+02 0.759E+02 0.109E+03   0.510E+02 -.954E+02 -.136E+03   -.482E+00 0.195E+02 0.272E+02   0.206E-04 0.643E-04 0.127E-02
   0.410E+02 -.712E+02 -.110E+03   -.401E+02 0.897E+02 0.139E+03   -.916E+00 -.185E+02 -.282E+02   0.260E-03 -.258E-03 -.113E-02
   0.409E+02 -.724E+02 -.954E+02   -.390E+02 0.911E+02 0.123E+03   -.188E+01 -.187E+02 -.278E+02   0.806E-04 -.343E-04 0.161E-02
   0.441E+02 -.747E+02 -.101E+03   -.432E+02 0.939E+02 0.129E+03   -.837E+00 -.191E+02 -.276E+02   0.740E-04 0.825E-04 -.447E-03
   -.433E+02 -.882E+02 0.101E+03   0.605E+02 0.989E+02 -.128E+03   -.171E+02 -.107E+02 0.268E+02   -.242E-03 0.320E-04 -.897E-03
   -.422E+02 -.698E+02 0.875E+02   0.597E+02 0.775E+02 -.115E+03   -.176E+02 -.764E+01 0.275E+02   -.228E-03 -.160E-04 -.774E-03
   -.423E+02 -.820E+02 0.109E+03   0.592E+02 0.921E+02 -.136E+03   -.169E+02 -.101E+02 0.270E+02   -.167E-03 0.140E-03 0.151E-02
   0.410E+02 0.763E+02 -.110E+03   -.583E+02 -.855E+02 0.138E+03   0.173E+02 0.912E+01 -.278E+02   0.104E-03 0.418E-03 -.988E-03
   0.444E+02 0.719E+02 -.953E+02   -.619E+02 -.795E+02 0.123E+03   0.175E+02 0.759E+01 -.277E+02   -.230E-03 0.275E-03 0.112E-02
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.174E+02 0.882E+01 -.274E+02   0.171E-03 -.253E-04 -.347E-03
   -.873E+02 -.203E+01 0.981E+02   0.102E+03 -.898E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   -.121E-03 0.518E-04 -.105E-02
   -.100E+03 -.875E+01 0.102E+03   0.118E+03 -.394E+00 -.129E+03   -.176E+02 0.914E+01 0.268E+02   -.169E-03 0.582E-04 0.501E-03
   -.919E+02 -.519E+01 0.104E+03   0.109E+03 -.448E+01 -.131E+03   -.168E+02 0.967E+01 0.271E+02   0.408E-05 -.111E-03 0.565E-03
   0.836E+02 0.162E+01 -.107E+03   -.987E+02 0.907E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   0.258E-03 0.123E-03 -.150E-02
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 -----------------------------------------------------------------------------------------------
   0.157E+02 0.763E-01 -.898E+02   0.189E-12 0.276E-12 0.568E-13   -.157E+02 -.869E-01 0.898E+02   -.261E-03 0.802E-03 -.932E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75331      0.63018      0.49444         0.005460     -0.008639     -0.009407
      2.91894      0.73959      7.34547        -0.012090      0.000358      0.008709
      2.83333      0.67291     14.27909        -0.007491     -0.003032      0.011861
      2.05948      7.63482      6.32752         0.003999      0.003852     -0.003159
      1.86315      7.53638     13.32672        -0.006787     -0.007934     -0.016288
      1.90535      7.56123     20.21517        -0.002523      0.003913      0.000625
      7.54248      2.14275      0.44243        -0.003066      0.004379      0.008080
      7.46606      2.21008      7.30737         0.000683      0.005693     -0.009465
      7.53853      2.13430     14.26684        -0.000273      0.004472      0.002002
     -2.69866      6.10465      6.42143        -0.003858     -0.001835     -0.001420
     -2.64947      6.07136     13.33704        -0.001893     -0.000874      0.011021
     -2.70192      6.10881     20.22731         0.007118     -0.001881     -0.007702
      3.95241      5.44924      0.42080         0.014988     -0.001110      0.009484
      3.95972      5.33248      7.29802        -0.003440      0.002646     -0.010357
      3.95383      5.45539     14.25853        -0.007003     -0.005397      0.005662
      0.83464      2.88534      6.42718         0.002126      0.001465     -0.001305
      0.83327      2.94414     13.34793         0.005579      0.003368      0.001697
      0.81175      2.87308     20.23389        -0.001610     -0.001163      0.001222
      1.82649      7.52911      3.83617        -0.002704      0.006364     -0.000398
      1.95361      7.59310     10.82538        -0.006374     -0.003251      0.018392
      1.90608      7.57255     17.71333        -0.001454      0.002591     -0.003353
      2.95184      0.72765      2.99320        -0.003095      0.000178      0.010747
      2.90470      0.71818      9.85212         0.007356     -0.007706     -0.011821
      2.91895      0.72755     16.78210         0.003947     -0.003443     -0.006244
     -2.81522      6.21472      3.92431        -0.001361     -0.005538      0.011525
     -2.79924      6.18916     10.84435        -0.000565     -0.001802      0.008099
     -2.76767      6.16958     17.72502         0.002137     -0.003019      0.007706
      7.45795      2.15033      2.94163         0.004505      0.002869     -0.005741
      7.61014      2.07000      9.80645         0.000173      0.003375      0.013855
      7.49334      2.13310     16.76929        -0.000209     -0.004462     -0.000807
      0.85077      2.76708      3.92753         0.002820     -0.006773      0.008471
      0.84606      2.74303     10.85665         0.005432      0.004384      0.006703
      0.83810      2.78882     17.73215        -0.001416     -0.000995      0.012121
      3.94853      5.35279      2.91884         0.006624      0.003997     -0.007154
      3.93863      5.56065      9.79069        -0.003972     -0.009270      0.003828
      3.94872      5.41792     16.76075         0.000921      0.002186      0.006432
     -0.83865      4.03302      1.72218        -0.005158     -0.006289     -0.004522
     -0.84608      4.04417      8.61170         0.000171     -0.006572      0.007028
     -0.84909      4.03465     15.53210         0.005369      0.002078      0.001636
      5.63844      4.24233      5.12862         0.006437      0.004979     -0.002753
      5.62289      4.24186     12.05205        -0.000176      0.004371      0.001876
      5.62503      4.24354     18.95107         0.011497      0.002169     -0.001652
      1.71246      5.50042      1.66395        -0.015284      0.015595     -0.003464
      1.71379      5.54457      8.54283         0.007582     -0.005616      0.003732
      1.71136      5.51596     15.50402         0.005449     -0.005086      0.004300
      3.08603      2.78642      5.17230         0.000151      0.006325     -0.000791
      3.07685      2.74444     12.09655        -0.018173      0.004825      0.007344
      3.06342      2.73598     18.99564        -0.001853      0.000163     -0.003343
     -0.85629      6.98848      1.70930        -0.005090      0.015055     -0.002238
     -0.87673      6.98961      8.59664        -0.001593      0.000306      0.000638
     -0.85218      6.99254     15.52340         0.001207     -0.000642      0.004774
      5.67362      1.29428      5.11880         0.001810     -0.013273     -0.003185
      5.66075      1.28121     12.06963        -0.000788      0.003977      0.002055
      5.64216      1.28017     18.96866         0.000346     -0.011826     -0.000355
      5.00150      1.03751      1.59123        -0.000071     -0.016493      0.004133
      5.07158      1.00218      8.60788        -0.013534      0.004779      0.001188
      5.02886      1.03331     15.47101        -0.005720     -0.000033     -0.005640
     -0.21948      7.26611      5.25404         0.014012      0.016278     -0.004780
     -0.24922      7.25106     12.00871         0.002858     -0.010588     -0.003705
     -0.25027      7.24194     18.96900        -0.001159      0.012125      0.001949
      6.15172      3.85624      1.65845        -0.001295      0.001409      0.006847
      6.15213      3.81980      8.70529         0.005658      0.011529      0.005427
      6.14725      3.83038     15.50745         0.007426      0.000519     -0.002025
     -1.36182      4.48759      5.05520        -0.000701     -0.003778      0.000193
     -1.36812      4.42441     11.95706        -0.012268      0.003082     -0.005421
     -1.37057      4.43969     18.91689        -0.001566      0.000779     -0.000449
      3.14796      3.37765      1.61687         0.010574     -0.007992      0.004612
      3.15333      3.41962      8.69213         0.001160      0.000620      0.003764
      3.16613      3.40345     15.49092        -0.004211      0.005324     -0.001927
      1.60239      4.86867      5.10660        -0.001193      0.012801      0.000421
      1.64336      4.86976     11.97064         0.005753     -0.011163     -0.001643
      1.62125      4.85982     18.93931         0.001744     -0.004555     -0.005693
      4.74754      8.26857      1.96874         0.001508     -0.002134     -0.002365
      0.05998      0.00122      8.32553        -0.001811     -0.001339      0.005943
      0.00621     -0.00027     15.73822        -0.002314     -0.000491     -0.004075
      4.68020      8.26626      5.29621        -0.004213      0.000418     -0.019496
      0.01049      0.00210     12.44479        -0.002156      0.000392     -0.010911
      4.77356      8.27043     19.18820         0.001794      0.000416      0.003066
      1.17496      2.06026      1.69224         0.002926      0.001080      0.006137
      1.20464      2.06274      8.63709        -0.000350     -0.002904      0.005284
      1.20391      2.07831     15.50806        -0.000374      0.000278     -0.005437
      3.60932      6.06435      5.07849        -0.002163     -0.010421      0.006911
      3.60583      6.23055     12.04211         0.000847      0.002356     -0.008520
      3.57599      6.19812     18.94261         0.000056     -0.000715     -0.002107
      7.14415      0.01311      1.66495         0.000475     -0.003403      0.003690
      2.46188      8.26180      8.61201        -0.005655      0.001638     -0.003409
      2.38213      8.27098     15.49867        -0.004324     -0.000522     -0.001785
      2.35032      0.00882      5.17952        -0.003597      0.002105      0.003491
     -2.40746      8.27014     12.05614         0.000581      0.003582     -0.003809
      2.39067      0.00176     18.96579         0.002814      0.002826      0.003883
     -3.59172      6.22134      1.67413         0.002523      0.001403      0.006210
      5.97253      6.20002      8.62332         0.000379      0.003172      0.003093
     -3.57141      6.19427     15.50011         0.001630     -0.000786     -0.006335
     -1.20800      2.15692      5.10540        -0.001273      0.003414      0.007050
     -1.16690      2.04733     12.05229        -0.001424      0.000087     -0.007240
     -1.19459      2.07592     18.95323        -0.003679     -0.000674     -0.000636
     -0.03654      5.48221      6.87634         0.004590     -0.002360      0.004046
     -0.00516      5.50116     13.77364        -0.003080     -0.004388     -0.002300
     -0.01745      5.49419     20.69695         0.007846      0.001739      0.002851
      4.80602      2.76344      6.88087         0.004852     -0.000480      0.007782
      4.79664      2.76933     13.77482         0.002992      0.005003     -0.007088
      4.80326      2.78443     20.65995        -0.005076      0.006584      0.006241
      4.76701      2.73345      3.40165        -0.002437     -0.010646      0.002822
      4.75845      2.70673     10.36235         0.004523      0.005591     -0.002584
      4.76428      2.74173     17.23912         0.003659      0.000997     -0.003056
      0.05104      5.59201      3.39934         0.002015     -0.010815      0.002742
      0.02496      5.53997     10.29204        -0.004381      0.004091     -0.006600
      0.01504      5.52920     17.21796         0.004256      0.000989     -0.006800
      3.65781      0.24483      1.69598         0.001422      0.018759      0.000399
      3.69944      0.25381      8.59775        -0.000596      0.003490      0.009968
      3.67691      0.24954     15.51280        -0.001757     -0.003958     -0.003614
      1.13659      8.03596      5.13603        -0.010746     -0.010556     -0.001431
      1.10989      8.01924     12.05959        -0.004003      0.015621      0.008335
      1.10442      8.02087     18.96830         0.004957      0.000770     -0.005337
      7.50053      3.07000      1.69049         0.002452     -0.003156     -0.006492
      7.51164      3.05453      8.60988        -0.007582     -0.003975     -0.008091
      7.50412      3.05397     15.51951        -0.005223      0.005665      0.005346
     -2.72897      5.24144      5.13142        -0.001618      0.003726     -0.010793
     -2.71646      5.20884     12.04760         0.003606     -0.006124     -0.011379
     -2.72383      5.22064     18.95407         0.000950      0.003323      0.004495
      3.15393      4.93789      1.65095        -0.009542      0.003341     -0.005433
      3.15892      4.97741      8.58140         0.005347     -0.001084     -0.006640
      3.15996      4.96669     15.50239         0.013162     -0.004559      0.002160
      1.62690      3.30588      5.16023         0.004156     -0.006675     -0.000055
      1.63396      3.31097     12.06873        -0.003305     -0.000640      0.003828
      1.61790      3.29756     18.97621         0.004244     -0.002689      0.000532
      3.96041      8.20040      5.96271        -0.005395     -0.003906     -0.026332
      0.00334      0.00009     13.42315        -0.003980     -0.003106     -0.013387
      4.76073      8.26766     20.16631        -0.000168      0.004092      0.004104
      4.69721      8.26457      2.94922         0.002836     -0.003464      0.000705
      0.21174      0.02016      7.35526         0.002697     -0.003845      0.004954
      4.77485      8.27064     16.71672         0.004066     -0.000283     -0.004484
 -----------------------------------------------------------------------------------
    total drift:                                0.004811     -0.009780      0.005229


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61227959 eV

  energy  without entropy=     -934.61227959  energy(sigma->0) =     -934.61227959
 
 d Force = 0.4272366E-03[ 0.224E-03, 0.630E-03]  d Energy = 0.4310645E-03-0.383E-05
 d Force = 0.4613743E+00[ 0.458E+00, 0.465E+00]  d Ewald  = 0.4613728E+00 0.148E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.57757      0.68057     -0.45516
      0.68057    -43.45044     -0.20646
     -0.45516     -0.20646    -45.90800
  FORCES: max atom, RMS     0.027161    0.010535
  FORCE total and by dimension    0.121038    0.026332
  Stress total and by dimension   79.123548   47.577573


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


    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   :      61345.84 KBytes
  max/ min on nodes  :       5747.69       4787.24

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   11.32: real time   11.38


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.2457097E-02  (-0.9153422E-01)
 number of electron     864.0000114 magnetization 
 augmentation part      122.8592617 magnetization 

 Broyden mixing:
  rms(total) = 0.24643E-01    rms(broyden)= 0.24535E-01
  rms(prec ) = 0.25159E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.52949387
  -Hartree energ DENC   =    -17285.07985159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58368360
  PAW double counting   =    101725.91685381  -101722.17878985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.96962674
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.60982225 eV

  energy without entropy =     -934.60982225  energy(sigma->0) =     -934.60982225


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




----------------------------------------- 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  :  4176
 total energy-change (2. order) :-0.2418710E-02  (-0.2949538E-02)
 number of electron     864.0000114 magnetization 
 augmentation part      122.8596706 magnetization 

 Broyden mixing:
  rms(total) = 0.99575E-02    rms(broyden)= 0.99238E-02
  rms(prec ) = 0.10408E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0210
  1.0210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.52949387
  -Hartree energ DENC   =    -17284.81524772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56447254
  PAW double counting   =    101715.65550177  -101711.92079568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.21408039
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61224096 eV

  energy without entropy =     -934.61224096  energy(sigma->0) =     -934.61224096


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




----------------------------------------- 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    0.95: 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  :  5415
 total energy-change (2. order) : 0.2569306E-03  (-0.9177089E-04)
 number of electron     864.0000114 magnetization 
 augmentation part      122.8592129 magnetization 

 Broyden mixing:
  rms(total) = 0.59481E-02    rms(broyden)= 0.59431E-02
  rms(prec ) = 0.62511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6308
  1.0576  2.2040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.52949387
  -Hartree energ DENC   =    -17284.83641817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56596818
  PAW double counting   =    101712.69827926  -101708.96181379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.19590803
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61198403 eV

  energy without entropy =     -934.61198403  energy(sigma->0) =     -934.61198403


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4492
 total energy-change (2. order) : 0.4048266E-04  (-0.5609786E-04)
 number of electron     864.0000114 magnetization 
 augmentation part      122.8584058 magnetization 

 Broyden mixing:
  rms(total) = 0.19259E-02    rms(broyden)= 0.19229E-02
  rms(prec ) = 0.20492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3275
  2.2157  0.9382  0.8286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.52949387
  -Hartree energ DENC   =    -17284.84889448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56701505
  PAW double counting   =    101708.56306430  -101704.82160929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.18942765
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61194355 eV

  energy without entropy =     -934.61194355  energy(sigma->0) =     -934.61194355


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




----------------------------------------- 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    1.23: 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  :  7012
 total energy-change (2. order) : 0.1394197E-04  (-0.3616606E-05)
 number of electron     864.0000114 magnetization 
 augmentation part      122.8584375 magnetization 

 Broyden mixing:
  rms(total) = 0.10756E-02    rms(broyden)= 0.10753E-02
  rms(prec ) = 0.11465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4218
  2.2628  0.9217  1.2513  1.2513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.52949387
  -Hartree energ DENC   =    -17284.82716267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56544249
  PAW double counting   =    101708.09862708  -101704.35585210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.21089293
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61192961 eV

  energy without entropy =     -934.61192961  energy(sigma->0) =     -934.61192961


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  6163
 total energy-change (2. order) :-0.3341265E-06  (-0.3507222E-05)
 number of electron     864.0000114 magnetization 
 augmentation part      122.8586209 magnetization 

 Broyden mixing:
  rms(total) = 0.53408E-03    rms(broyden)= 0.53329E-03
  rms(prec ) = 0.57954E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3842
  2.4324  1.0691  1.0691  1.1751  1.1751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.52949387
  -Hartree energ DENC   =    -17284.81056221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56421167
  PAW double counting   =    101707.33137712  -101703.58633029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.22853475
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61192994 eV

  energy without entropy =     -934.61192994  energy(sigma->0) =     -934.61192994


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




----------------------------------------- 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    1.02: real time    1.02
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  5539
 total energy-change (2. order) : 0.2530869E-06  (-0.8984401E-06)
 number of electron     864.0000114 magnetization 
 augmentation part      122.8586209 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.52949387
  -Hartree energ DENC   =    -17284.81912028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56485937
  PAW double counting   =    101707.31152575  -101703.56615007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.22095297
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61192969 eV

  energy without entropy =     -934.61192969  energy(sigma->0) =     -934.61192969


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




 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 -71.4961       2 -71.4751       3 -71.4809       4 -71.5810       5 -71.4648
       6 -71.4853       7 -71.5286       8 -71.4589       9 -71.4861      10 -71.5350
      11 -71.4526      12 -71.4815      13 -71.5399      14 -71.4643      15 -71.4890
      16 -71.5119      17 -71.4737      18 -71.4802      19 -71.4986      20 -71.5091
      21 -71.5173      22 -71.4803      23 -71.4883      24 -71.4684      25 -71.5701
      26 -71.4969      27 -71.5113      28 -71.5132      29 -71.4888      30 -71.4641
      31 -71.5358      32 -71.4979      33 -71.5018      34 -71.5460      35 -71.4626
      36 -71.4582      37 -71.7223      38 -71.7314      39 -71.6961      40 -71.7779
      41 -71.7093      42 -71.7383      43 -71.7322      44 -71.7284      45 -71.6998
      46 -71.7421      47 -71.7260      48 -71.7296      49 -71.7428      50 -71.7160
      51 -71.6985      52 -71.6878      53 -71.7295      54 -71.7367      55 -71.7165
      56 -71.6862      57 -71.6917      58 -71.6873      59 -71.6971      60 -71.7165
      61 -71.7110      62 -71.6887      63 -71.6893      64 -71.8069      65 -71.6844
      66 -71.7180      67 -71.7036      68 -71.6825      69 -71.6911      70 -71.7625
      71 -71.6956      72 -71.7094      73 -71.1130      74 -71.0003      75 -71.1985
      76 -71.2688      77 -71.0739      78 -71.2172      79 -44.6251      80 -44.5713
      81 -44.6078      82 -44.7288      83 -44.6084      84 -44.6042      85 -44.6041
      86 -44.6477      87 -44.6125      88 -44.8392      89 -44.6002      90 -44.6257
      91 -44.6492      92 -44.5418      93 -44.6044      94 -44.6348      95 -44.5993
      96 -44.6077      97 -44.8493      98 -44.9320      99 -44.9190     100 -44.9291
     101 -44.8032     102 -44.8014     103 -44.9264     104 -44.8562     105 -44.8892
     106 -44.8342     107 -44.8592     108 -44.8277     109 -86.5604     110 -86.5415
     111 -86.5320     112 -86.5727     113 -86.5453     114 -86.5613     115 -86.5626
     116 -86.5392     117 -86.5300     118 -86.6163     119 -86.5345     120 -86.5592
     121 -86.5701     122 -86.5345     123 -86.5316     124 -86.5801     125 -86.5459
     126 -86.5540     127 -36.0797     128 -35.7366     129 -35.9588     130 -35.6839
     131 -35.6104     132 -35.9210
 
 
 
 E-fermi :   2.0742     XC(G=0): -10.0060     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0436      2.00000
      2     -36.0400      2.00000
      3     -36.0321      2.00000
      4     -36.0310      2.00000
      5     -36.0043      2.00000
      6     -35.9840      2.00000
      7     -35.9768      2.00000
      8     -35.9675      2.00000
      9     -35.9524      2.00000
     10     -35.9496      2.00000
     11     -35.9466      2.00000
     12     -35.9252      2.00000
     13     -35.9230      2.00000
     14     -35.8573      2.00000
     15     -35.7716      2.00000
     16     -35.7680      2.00000
     17     -35.7664      2.00000
     18     -35.7501      2.00000
     19     -35.7479      2.00000
     20     -35.7377      2.00000
     21     -35.7340      2.00000
     22     -35.7323      2.00000
     23     -35.7309      2.00000
     24     -35.7304      2.00000
     25     -35.7299      2.00000
     26     -35.7281      2.00000
     27     -35.7230      2.00000
     28     -35.7211      2.00000
     29     -35.6967      2.00000
     30     -35.6687      2.00000
     31     -18.3368      2.00000
     32     -18.3112      2.00000
     33     -18.3009      2.00000
     34     -18.2926      2.00000
     35     -18.2729      2.00000
     36     -18.2620      2.00000
     37     -18.2530      2.00000
     38     -18.2475      2.00000
     39     -18.2411      2.00000
     40     -18.2230      2.00000
     41     -18.2173      2.00000
     42     -18.1758      2.00000
     43     -18.1664      2.00000
     44     -18.1569      2.00000
     45     -18.1540      2.00000
     46     -18.1417      2.00000
     47     -18.0711      2.00000
     48     -18.0628      2.00000
     49     -17.5645      2.00000
     50     -17.4488      2.00000
     51     -17.4458      2.00000
     52     -17.3289      2.00000
     53     -17.2890      2.00000
     54     -17.2733      2.00000
     55     -17.2511      2.00000
     56     -17.2480      2.00000
     57     -17.2363      2.00000
     58     -17.2327      2.00000
     59     -17.2257      2.00000
     60     -17.2217      2.00000
     61     -17.2183      2.00000
     62     -17.1986      2.00000
     63     -17.1898      2.00000
     64     -17.1813      2.00000
     65     -17.1802      2.00000
     66     -17.1633      2.00000
     67     -17.1606      2.00000
     68     -17.1532      2.00000
     69     -17.1328      2.00000
     70     -17.1222      2.00000
     71     -17.1144      2.00000
     72     -17.1112      2.00000
     73     -17.0946      2.00000
     74     -17.0881      2.00000
     75     -17.0845      2.00000
     76     -17.0796      2.00000
     77     -17.0761      2.00000
     78     -17.0717      2.00000
     79     -17.0644      2.00000
     80     -17.0559      2.00000
     81     -17.0530      2.00000
     82     -17.0487      2.00000
     83     -17.0395      2.00000
     84     -17.0390      2.00000
     85     -17.0375      2.00000
     86     -17.0328      2.00000
     87     -17.0263      2.00000
     88     -17.0064      2.00000
     89     -16.9945      2.00000
     90     -16.9804      2.00000
     91     -16.9738      2.00000
     92     -16.9614      2.00000
     93     -16.9596      2.00000
     94     -16.9535      2.00000
     95     -16.9361      2.00000
     96     -16.9151      2.00000
     97     -16.9008      2.00000
     98     -16.8974      2.00000
     99     -16.8947      2.00000
    100     -16.8902      2.00000
    101     -16.8888      2.00000
    102     -16.8873      2.00000
    103     -16.8770      2.00000
    104     -16.8761      2.00000
    105     -16.8716      2.00000
    106     -16.8689      2.00000
    107     -16.8676      2.00000
    108     -16.8588      2.00000
    109     -16.8558      2.00000
    110     -16.8532      2.00000
    111     -16.8458      2.00000
    112     -16.8370      2.00000
    113     -16.8359      2.00000
    114     -16.8332      2.00000
    115     -16.8245      2.00000
    116     -16.8080      2.00000
    117     -16.8015      2.00000
    118     -16.7967      2.00000
    119     -16.7930      2.00000
    120     -16.7834      2.00000
    121     -16.7738      2.00000
    122     -16.7415      2.00000
    123     -16.7295      2.00000
    124     -16.7059      2.00000
    125     -16.6992      2.00000
    126     -16.6948      2.00000
    127     -16.6860      2.00000
    128     -16.6829      2.00000
    129     -16.6802      2.00000
    130     -16.6724      2.00000
    131     -16.6452      2.00000
    132     -16.6397      2.00000
    133     -16.6349      2.00000
    134     -16.6267      2.00000
    135     -16.6115      2.00000
    136     -16.6048      2.00000
    137     -16.5996      2.00000
    138     -16.5908      2.00000
    139     -15.5900      2.00000
    140     -15.4547      2.00000
    141     -15.4434      2.00000
    142     -15.4375      2.00000
    143     -15.4245      2.00000
    144     -15.3944      2.00000
    145     -15.3820      2.00000
    146     -15.3788      2.00000
    147     -15.3765      2.00000
    148     -15.3706      2.00000
    149     -15.3609      2.00000
    150     -15.3447      2.00000
    151     -15.3275      2.00000
    152     -15.3214      2.00000
    153     -15.3152      2.00000
    154     -15.3071      2.00000
    155     -15.2745      2.00000
    156     -15.2516      2.00000
    157     -15.2430      2.00000
    158     -15.2333      2.00000
    159     -15.2289      2.00000
    160     -15.2258      2.00000
    161     -15.2073      2.00000
    162     -15.2060      2.00000
    163     -15.1998      2.00000
    164     -15.1948      2.00000
    165     -15.1893      2.00000
    166     -15.1842      2.00000
    167     -15.1833      2.00000
    168     -15.1777      2.00000
    169     -15.1724      2.00000
    170     -15.1687      2.00000
    171     -15.1632      2.00000
    172     -15.1551      2.00000
    173     -15.1458      2.00000
    174     -15.1405      2.00000
    175     -15.1264      2.00000
    176     -15.0967      2.00000
    177     -15.0949      2.00000
    178     -15.0902      2.00000
    179     -15.0892      2.00000
    180     -15.0861      2.00000
    181     -15.0788      2.00000
    182     -15.0583      2.00000
    183     -15.0562      2.00000
    184     -15.0449      2.00000
    185     -15.0428      2.00000
    186     -15.0381      2.00000
    187     -15.0300      2.00000
    188     -15.0117      2.00000
    189     -15.0090      2.00000
    190     -14.9565      2.00000
    191     -14.9471      2.00000
    192     -14.9346      2.00000
    193     -14.9024      2.00000
    194     -14.8120      2.00000
    195     -14.7575      2.00000
    196     -14.6670      2.00000
    197     -14.6435      2.00000
    198     -14.5129      2.00000
    199      -5.3332      2.00000
    200      -5.1893      2.00000
    201      -5.1787      2.00000
    202      -5.0060      2.00000
    203      -5.0047      2.00000
    204      -4.9399      2.00000
    205      -4.9310      2.00000
    206      -4.9230      2.00000
    207      -4.9139      2.00000
    208      -4.9062      2.00000
    209      -4.8956      2.00000
    210      -4.8590      2.00000
    211      -4.8496      2.00000
    212      -4.8300      2.00000
    213      -4.8271      2.00000
    214      -4.8236      2.00000
    215      -4.8154      2.00000
    216      -4.8112      2.00000
    217      -3.2031      2.00000
    218      -3.1349      2.00000
    219      -3.0842      2.00000
    220      -3.0744      2.00000
    221      -3.0434      2.00000
    222      -3.0309      2.00000
    223      -3.0245      2.00000
    224      -3.0183      2.00000
    225      -3.0103      2.00000
    226      -2.9982      2.00000
    227      -2.9920      2.00000
    228      -2.9875      2.00000
    229      -2.9781      2.00000
    230      -2.9769      2.00000
    231      -2.9594      2.00000
    232      -2.9332      2.00000
    233      -2.9279      2.00000
    234      -2.9239      2.00000
    235      -2.8758      2.00000
    236      -2.8543      2.00000
    237      -2.8007      2.00000
    238      -2.7848      2.00000
    239      -2.7766      2.00000
    240      -2.7529      2.00000
    241      -2.7508      2.00000
    242      -2.7191      2.00000
    243      -2.7053      2.00000
    244      -2.6572      2.00000
    245      -2.6543      2.00000
    246      -2.6427      2.00000
    247      -2.6394      2.00000
    248      -2.6249      2.00000
    249      -2.6069      2.00000
    250      -2.6012      2.00000
    251      -2.5768      2.00000
    252      -2.5686      2.00000
    253      -2.5562      2.00000
    254      -2.5474      2.00000
    255      -2.5444      2.00000
    256      -2.5418      2.00000
    257      -2.4951      2.00000
    258      -2.4803      2.00000
    259      -2.4783      2.00000
    260      -2.4709      2.00000
    261      -2.4606      2.00000
    262      -2.4571      2.00000
    263      -2.4423      2.00000
    264      -2.4331      2.00000
    265      -2.4274      2.00000
    266      -2.4209      2.00000
    267      -2.4108      2.00000
    268      -2.4089      2.00000
    269      -2.3879      2.00000
    270      -2.3585      2.00000
    271      -2.3393      2.00000
    272      -2.2973      2.00000
    273      -2.2776      2.00000
    274      -2.0867      2.00000
    275      -2.0008      2.00000
    276      -1.7895      2.00000
    277      -1.1158      2.00000
    278      -1.0954      2.00000
    279      -1.0720      2.00000
    280      -1.0604      2.00000
    281      -1.0515      2.00000
    282      -1.0152      2.00000
    283      -0.8938      2.00000
    284      -0.8750      2.00000
    285      -0.8695      2.00000
    286      -0.8615      2.00000
    287      -0.7953      2.00000
    288      -0.7879      2.00000
    289      -0.7479      2.00000
    290      -0.7423      2.00000
    291      -0.7198      2.00000
    292      -0.6962      2.00000
    293      -0.6912      2.00000
    294      -0.6875      2.00000
    295      -0.6802      2.00000
    296      -0.6619      2.00000
    297      -0.6526      2.00000
    298      -0.6168      2.00000
    299      -0.5354      2.00000
    300      -0.5215      2.00000
    301      -0.5162      2.00000
    302      -0.5128      2.00000
    303      -0.5014      2.00000
    304      -0.4981      2.00000
    305      -0.4883      2.00000
    306      -0.4702      2.00000
    307      -0.4668      2.00000
    308      -0.4635      2.00000
    309      -0.4616      2.00000
    310      -0.4467      2.00000
    311      -0.4315      2.00000
    312      -0.4067      2.00000
    313      -0.3994      2.00000
    314      -0.3904      2.00000
    315      -0.3778      2.00000
    316      -0.3647      2.00000
    317      -0.3473      2.00000
    318      -0.3436      2.00000
    319      -0.3387      2.00000
    320      -0.3296      2.00000
    321      -0.3174      2.00000
    322      -0.2993      2.00000
    323      -0.2880      2.00000
    324      -0.2769      2.00000
    325      -0.2672      2.00000
    326      -0.2636      2.00000
    327      -0.2524      2.00000
    328      -0.2428      2.00000
    329      -0.0666      2.00000
    330      -0.0585      2.00000
    331       0.0078      2.00000
    332       0.0180      2.00000
    333       0.0379      2.00000
    334       0.0388      2.00000
    335       0.0467      2.00000
    336       0.0497      2.00000
    337       0.0527      2.00000
    338       0.0846      2.00000
    339       0.0985      2.00000
    340       0.1139      2.00000
    341       0.1201      2.00000
    342       0.1352      2.00000
    343       0.1395      2.00000
    344       0.1752      2.00000
    345       0.1833      2.00000
    346       0.1851      2.00000
    347       0.1903      2.00000
    348       0.1986      2.00000
    349       0.2016      2.00000
    350       0.2078      2.00000
    351       0.2302      2.00000
    352       0.2450      2.00000
    353       0.2584      2.00000
    354       0.2616      2.00000
    355       0.2711      2.00000
    356       0.2820      2.00000
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    358       0.2998      2.00000
    359       0.3794      2.00000
    360       0.3968      2.00000
    361       0.4059      2.00000
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    371       0.9547      2.00000
    372       0.9622      2.00000
    373       0.9695      2.00000
    374       0.9998      2.00000
    375       1.0028      2.00000
    376       1.0181      2.00000
    377       1.0393      2.00000
    378       1.0482      2.00000
    379       1.0636      2.00000
    380       1.1238      2.00000
    381       1.1428      2.00000
    382       1.1910      2.00000
    383       1.1946      2.00000
    384       1.2045      2.00000
    385       1.2322      2.00000
    386       1.2377      2.00000
    387       1.2486      2.00000
    388       1.2494      2.00000
    389       1.2531      2.00000
    390       1.2599      2.00000
    391       1.2636      2.00000
    392       1.2736      2.00000
    393       1.2821      2.00000
    394       1.2893      2.00000
    395       1.3028      2.00000
    396       1.3073      2.00000
    397       1.3209      2.00000
    398       1.3253      2.00000
    399       1.3540      2.00000
    400       1.3713      2.00000
    401       1.3797      2.00000
    402       1.4070      2.00000
    403       1.4129      2.00000
    404       1.4269      2.00000
    405       1.4276      2.00000
    406       1.4382      2.00000
    407       1.4601      2.00000
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    410       1.5233      2.00000
    411       1.5295      2.00000
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    414       1.5867      2.00000
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    420       1.6795      2.00000
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    428       1.7446      2.00000
    429       1.7668      2.00000
    430       1.7806      2.00000
    431       1.8000      2.00000
    432       1.8070      2.00000
    433       7.1281      0.00000
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    514       9.7145      0.00000
    515       9.7379      0.00000
    516       9.7599      0.00000
    517       9.7718      0.00000
    518       9.8057      0.00000
    519       9.8233      0.00000
    520       9.8276      0.00000
    521       9.8440      0.00000
    522       9.8881      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0400      2.00000
      3     -36.0321      2.00000
      4     -36.0310      2.00000
      5     -36.0043      2.00000
      6     -35.9840      2.00000
      7     -35.9768      2.00000
      8     -35.9675      2.00000
      9     -35.9524      2.00000
     10     -35.9496      2.00000
     11     -35.9466      2.00000
     12     -35.9252      2.00000
     13     -35.9230      2.00000
     14     -35.8573      2.00000
     15     -35.7716      2.00000
     16     -35.7680      2.00000
     17     -35.7663      2.00000
     18     -35.7501      2.00000
     19     -35.7479      2.00000
     20     -35.7377      2.00000
     21     -35.7340      2.00000
     22     -35.7323      2.00000
     23     -35.7309      2.00000
     24     -35.7304      2.00000
     25     -35.7299      2.00000
     26     -35.7281      2.00000
     27     -35.7230      2.00000
     28     -35.7211      2.00000
     29     -35.6967      2.00000
     30     -35.6687      2.00000
     31     -18.3414      2.00000
     32     -18.3212      2.00000
     33     -18.3006      2.00000
     34     -18.2881      2.00000
     35     -18.2874      2.00000
     36     -18.2774      2.00000
     37     -18.2586      2.00000
     38     -18.2453      2.00000
     39     -18.2236      2.00000
     40     -18.2181      2.00000
     41     -18.2099      2.00000
     42     -18.2006      2.00000
     43     -18.1697      2.00000
     44     -18.1579      2.00000
     45     -18.1371      2.00000
     46     -18.1277      2.00000
     47     -18.1125      2.00000
     48     -18.0313      2.00000
     49     -17.4181      2.00000
     50     -17.3990      2.00000
     51     -17.3715      2.00000
     52     -17.3679      2.00000
     53     -17.3504      2.00000
     54     -17.3458      2.00000
     55     -17.2997      2.00000
     56     -17.2507      2.00000
     57     -17.2414      2.00000
     58     -17.2285      2.00000
     59     -17.2213      2.00000
     60     -17.2177      2.00000
     61     -17.2095      2.00000
     62     -17.2002      2.00000
     63     -17.1992      2.00000
     64     -17.1872      2.00000
     65     -17.1718      2.00000
     66     -17.1650      2.00000
     67     -17.1529      2.00000
     68     -17.1522      2.00000
     69     -17.1377      2.00000
     70     -17.1370      2.00000
     71     -17.1327      2.00000
     72     -17.1250      2.00000
     73     -17.1149      2.00000
     74     -17.1092      2.00000
     75     -17.1023      2.00000
     76     -17.0840      2.00000
     77     -17.0800      2.00000
     78     -17.0611      2.00000
     79     -17.0580      2.00000
     80     -17.0555      2.00000
     81     -17.0499      2.00000
     82     -17.0448      2.00000
     83     -17.0403      2.00000
     84     -17.0350      2.00000
     85     -17.0190      2.00000
     86     -17.0114      2.00000
     87     -17.0066      2.00000
     88     -16.9958      2.00000
     89     -16.9915      2.00000
     90     -16.9832      2.00000
     91     -16.9761      2.00000
     92     -16.9613      2.00000
     93     -16.9595      2.00000
     94     -16.9380      2.00000
     95     -16.9358      2.00000
     96     -16.9246      2.00000
     97     -16.9174      2.00000
     98     -16.9014      2.00000
     99     -16.8983      2.00000
    100     -16.8944      2.00000
    101     -16.8929      2.00000
    102     -16.8904      2.00000
    103     -16.8782      2.00000
    104     -16.8720      2.00000
    105     -16.8690      2.00000
    106     -16.8648      2.00000
    107     -16.8607      2.00000
    108     -16.8602      2.00000
    109     -16.8552      2.00000
    110     -16.8508      2.00000
    111     -16.8481      2.00000
    112     -16.8412      2.00000
    113     -16.8299      2.00000
    114     -16.8269      2.00000
    115     -16.8140      2.00000
    116     -16.8111      2.00000
    117     -16.7961      2.00000
    118     -16.7943      2.00000
    119     -16.7891      2.00000
    120     -16.7881      2.00000
    121     -16.7790      2.00000
    122     -16.7664      2.00000
    123     -16.7301      2.00000
    124     -16.7236      2.00000
    125     -16.7153      2.00000
    126     -16.7077      2.00000
    127     -16.6910      2.00000
    128     -16.6759      2.00000
    129     -16.6616      2.00000
    130     -16.6451      2.00000
    131     -16.6421      2.00000
    132     -16.6350      2.00000
    133     -16.6292      2.00000
    134     -16.6234      2.00000
    135     -16.6203      2.00000
    136     -16.6092      2.00000
    137     -16.5995      2.00000
    138     -16.5962      2.00000
    139     -15.5299      2.00000
    140     -15.4907      2.00000
    141     -15.4364      2.00000
    142     -15.4275      2.00000
    143     -15.4239      2.00000
    144     -15.4156      2.00000
    145     -15.3987      2.00000
    146     -15.3739      2.00000
    147     -15.3659      2.00000
    148     -15.3504      2.00000
    149     -15.3467      2.00000
    150     -15.3420      2.00000
    151     -15.3389      2.00000
    152     -15.3328      2.00000
    153     -15.3228      2.00000
    154     -15.3159      2.00000
    155     -15.3024      2.00000
    156     -15.3011      2.00000
    157     -15.2779      2.00000
    158     -15.2616      2.00000
    159     -15.2529      2.00000
    160     -15.2442      2.00000
    161     -15.2234      2.00000
    162     -15.2196      2.00000
    163     -15.2140      2.00000
    164     -15.2085      2.00000
    165     -15.2065      2.00000
    166     -15.1910      2.00000
    167     -15.1734      2.00000
    168     -15.1686      2.00000
    169     -15.1646      2.00000
    170     -15.1576      2.00000
    171     -15.1397      2.00000
    172     -15.1356      2.00000
    173     -15.1237      2.00000
    174     -15.1112      2.00000
    175     -15.1052      2.00000
    176     -15.0943      2.00000
    177     -15.0861      2.00000
    178     -15.0792      2.00000
    179     -15.0741      2.00000
    180     -15.0714      2.00000
    181     -15.0685      2.00000
    182     -15.0632      2.00000
    183     -15.0540      2.00000
    184     -15.0525      2.00000
    185     -15.0446      2.00000
    186     -15.0402      2.00000
    187     -15.0331      2.00000
    188     -15.0038      2.00000
    189     -14.9947      2.00000
    190     -14.9709      2.00000
    191     -14.9558      2.00000
    192     -14.9069      2.00000
    193     -14.8990      2.00000
    194     -14.7896      2.00000
    195     -14.7550      2.00000
    196     -14.6648      2.00000
    197     -14.6422      2.00000
    198     -14.5096      2.00000
    199      -5.2046      2.00000
    200      -5.1258      2.00000
    201      -5.0962      2.00000
    202      -5.0787      2.00000
    203      -5.0092      2.00000
    204      -5.0031      2.00000
    205      -4.9970      2.00000
    206      -4.9423      2.00000
    207      -4.9309      2.00000
    208      -4.9265      2.00000
    209      -4.9205      2.00000
    210      -4.9041      2.00000
    211      -4.8587      2.00000
    212      -4.8442      2.00000
    213      -4.8280      2.00000
    214      -4.7954      2.00000
    215      -4.7871      2.00000
    216      -4.7400      2.00000
    217      -3.3043      2.00000
    218      -3.2645      2.00000
    219      -3.2345      2.00000
    220      -3.2128      2.00000
    221      -3.1954      2.00000
    222      -3.1912      2.00000
    223      -3.1352      2.00000
    224      -3.0171      2.00000
    225      -3.0090      2.00000
    226      -2.9977      2.00000
    227      -2.9772      2.00000
    228      -2.9578      2.00000
    229      -2.9493      2.00000
    230      -2.9441      2.00000
    231      -2.8899      2.00000
    232      -2.8864      2.00000
    233      -2.8810      2.00000
    234      -2.8646      2.00000
    235      -2.8547      2.00000
    236      -2.8496      2.00000
    237      -2.8426      2.00000
    238      -2.8262      2.00000
    239      -2.8212      2.00000
    240      -2.8024      2.00000
    241      -2.7963      2.00000
    242      -2.7775      2.00000
    243      -2.7173      2.00000
    244      -2.6837      2.00000
    245      -2.6621      2.00000
    246      -2.6456      2.00000
    247      -2.6392      2.00000
    248      -2.6265      2.00000
    249      -2.6196      2.00000
    250      -2.6149      2.00000
    251      -2.5876      2.00000
    252      -2.5790      2.00000
    253      -2.5566      2.00000
    254      -2.5431      2.00000
    255      -2.4968      2.00000
    256      -2.4716      2.00000
    257      -2.4617      2.00000
    258      -2.4507      2.00000
    259      -2.4388      2.00000
    260      -2.4381      2.00000
    261      -2.4331      2.00000
    262      -2.4318      2.00000
    263      -2.4023      2.00000
    264      -2.3856      2.00000
    265      -2.3677      2.00000
    266      -2.3590      2.00000
    267      -2.3449      2.00000
    268      -2.3409      2.00000
    269      -2.3280      2.00000
    270      -2.3243      2.00000
    271      -2.2717      2.00000
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    274      -2.0871      2.00000
    275      -1.9946      2.00000
    276      -1.7809      2.00000
    277      -1.0660      2.00000
    278      -1.0078      2.00000
    279      -0.9971      2.00000
    280      -0.9899      2.00000
    281      -0.9769      2.00000
    282      -0.9689      2.00000
    283      -0.9519      2.00000
    284      -0.8482      2.00000
    285      -0.8390      2.00000
    286      -0.8155      2.00000
    287      -0.8037      2.00000
    288      -0.7968      2.00000
    289      -0.7900      2.00000
    290      -0.7784      2.00000
    291      -0.7592      2.00000
    292      -0.6844      2.00000
    293      -0.6684      2.00000
    294      -0.6204      2.00000
    295      -0.6181      2.00000
    296      -0.6020      2.00000
    297      -0.5817      2.00000
    298      -0.5696      2.00000
    299      -0.5640      2.00000
    300      -0.5577      2.00000
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    311      -0.4300      2.00000
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    314      -0.3978      2.00000
    315      -0.3894      2.00000
    316      -0.3516      2.00000
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    318      -0.3345      2.00000
    319      -0.3263      2.00000
    320      -0.3161      2.00000
    321      -0.3061      2.00000
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    333      -0.0526      2.00000
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    335      -0.0403      2.00000
    336      -0.0291      2.00000
    337       0.0317      2.00000
    338       0.0417      2.00000
    339       0.0783      2.00000
    340       0.0883      2.00000
    341       0.0989      2.00000
    342       0.1086      2.00000
    343       0.1459      2.00000
    344       0.1514      2.00000
    345       0.1596      2.00000
    346       0.1755      2.00000
    347       0.1805      2.00000
    348       0.1839      2.00000
    349       0.2119      2.00000
    350       0.2201      2.00000
    351       0.2319      2.00000
    352       0.2421      2.00000
    353       0.2646      2.00000
    354       0.3076      2.00000
    355       0.3137      2.00000
    356       0.3433      2.00000
    357       0.3508      2.00000
    358       0.4140      2.00000
    359       0.4340      2.00000
    360       0.4565      2.00000
    361       0.4798      2.00000
    362       0.4906      2.00000
    363       0.4974      2.00000
    364       0.5123      2.00000
    365       0.5191      2.00000
    366       0.5618      2.00000
    367       0.8852      2.00000
    368       0.8964      2.00000
    369       0.9114      2.00000
    370       0.9180      2.00000
    371       0.9510      2.00000
    372       0.9789      2.00000
    373       1.0131      2.00000
    374       1.0355      2.00000
    375       1.0608      2.00000
    376       1.0768      2.00000
    377       1.0929      2.00000
    378       1.0939      2.00000
    379       1.1363      2.00000
    380       1.1526      2.00000
    381       1.1578      2.00000
    382       1.1693      2.00000
    383       1.1891      2.00000
    384       1.1959      2.00000
    385       1.1978      2.00000
    386       1.2115      2.00000
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    388       1.2290      2.00000
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    392       1.2723      2.00000
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    395       1.3129      2.00000
    396       1.3196      2.00000
    397       1.3292      2.00000
    398       1.3468      2.00000
    399       1.3488      2.00000
    400       1.3586      2.00000
    401       1.3788      2.00000
    402       1.3876      2.00000
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    405       1.4353      2.00000
    406       1.4425      2.00000
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    411       1.5106      2.00000
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    414       1.5423      2.00000
    415       1.5596      2.00000
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    418       1.5933      2.00000
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    420       1.6056      2.00000
    421       1.6111      2.00000
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    423       1.6414      2.00000
    424       1.6670      2.00000
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    429       1.7885      2.00000
    430       1.8016      2.00000
    431       1.8070      2.00000
    432       1.8199      2.00000
    433       7.6767      0.00000
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    445       8.5663      0.00000
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    447       8.6451      0.00000
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    450       8.7431      0.00000
    451       8.7600      0.00000
    452       8.7680      0.00000
    453       8.7900      0.00000
    454       8.8479      0.00000
    455       8.8733      0.00000
    456       8.8781      0.00000
    457       8.8885      0.00000
    458       8.8976      0.00000
    459       8.9240      0.00000
    460       8.9410      0.00000
    461       8.9568      0.00000
    462       8.9696      0.00000
    463       8.9832      0.00000
    464       9.0027      0.00000
    465       9.0215      0.00000
    466       9.0641      0.00000
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    468       9.0936      0.00000
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    478       9.2482      0.00000
    479       9.2597      0.00000
    480       9.2813      0.00000
    481       9.2977      0.00000
    482       9.3070      0.00000
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    489       9.3820      0.00000
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    491       9.4048      0.00000
    492       9.4140      0.00000
    493       9.4208      0.00000
    494       9.4306      0.00000
    495       9.4381      0.00000
    496       9.4435      0.00000
    497       9.4560      0.00000
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    500       9.4854      0.00000
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    502       9.5130      0.00000
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    506       9.5780      0.00000
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    509       9.6461      0.00000
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    511       9.6771      0.00000
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    519       9.8159      0.00000
    520       9.8488      0.00000
    521       9.8613      0.00000
    522       9.8882      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0436      2.00000
      2     -36.0400      2.00000
      3     -36.0321      2.00000
      4     -36.0310      2.00000
      5     -36.0043      2.00000
      6     -35.9840      2.00000
      7     -35.9768      2.00000
      8     -35.9675      2.00000
      9     -35.9524      2.00000
     10     -35.9496      2.00000
     11     -35.9466      2.00000
     12     -35.9252      2.00000
     13     -35.9230      2.00000
     14     -35.8573      2.00000
     15     -35.7716      2.00000
     16     -35.7680      2.00000
     17     -35.7664      2.00000
     18     -35.7501      2.00000
     19     -35.7479      2.00000
     20     -35.7377      2.00000
     21     -35.7340      2.00000
     22     -35.7323      2.00000
     23     -35.7309      2.00000
     24     -35.7304      2.00000
     25     -35.7299      2.00000
     26     -35.7281      2.00000
     27     -35.7230      2.00000
     28     -35.7211      2.00000
     29     -35.6967      2.00000
     30     -35.6687      2.00000
     31     -18.3523      2.00000
     32     -18.3161      2.00000
     33     -18.3007      2.00000
     34     -18.2880      2.00000
     35     -18.2765      2.00000
     36     -18.2719      2.00000
     37     -18.2494      2.00000
     38     -18.2423      2.00000
     39     -18.2359      2.00000
     40     -18.2269      2.00000
     41     -18.2137      2.00000
     42     -18.2060      2.00000
     43     -18.1740      2.00000
     44     -18.1576      2.00000
     45     -18.1278      2.00000
     46     -18.1221      2.00000
     47     -18.1199      2.00000
     48     -18.0284      2.00000
     49     -17.4194      2.00000
     50     -17.4027      2.00000
     51     -17.3697      2.00000
     52     -17.3678      2.00000
     53     -17.3551      2.00000
     54     -17.3432      2.00000
     55     -17.2606      2.00000
     56     -17.2489      2.00000
     57     -17.2379      2.00000
     58     -17.2286      2.00000
     59     -17.2234      2.00000
     60     -17.2184      2.00000
     61     -17.2124      2.00000
     62     -17.2053      2.00000
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    514       9.7269      0.00000
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    516       9.7567      0.00000
    517       9.7648      0.00000
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    522       9.8917      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.378  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.301  -0.030  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.030  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.301  -0.030  -0.027 -12.244   0.040   0.036
  0.081  -0.104  -0.030  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.076   0.245   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.059   0.043
 -0.076  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.245   0.229  -0.030   2.369   0.116  -0.031   0.373   0.084
  0.179   0.166  -0.046   0.116   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.031  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.72383-16861.17358-15887.09999    29.34788    45.19198   -32.65574
  Hartree  5633.26452  5601.07622  6050.47662    13.85947    26.32818    -5.71930
  E(xc)   -4052.96196 -4053.21817 -4048.60657     0.10437     0.02444    -0.24609
  Local   -2089.58837 -2006.21290 -3353.13077   -41.53092   -71.28184    24.09423
  n-local -2179.81348 -2180.99606 -2195.78327    -0.15153     0.58824     0.98971
  augment  1163.47398  1164.35836  1164.60902    -0.02968    -0.09616     0.82632
  Kinetic 15117.67590 15133.64158 15064.51192    -0.96191    -0.97461    12.28666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.71213   -43.56342   -46.06192     0.63769    -0.21977    -0.42421
  in kB     -46.65640   -42.59949   -45.04271     0.62358    -0.21491    -0.41482
  external pressure =      -44.77 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
 -----------------------------------------------------------------------------------------------
   0.968E+02 0.576E+01 0.102E+03   -.116E+03 0.257E+01 -.128E+03   0.190E+02 -.836E+01 0.263E+02   0.436E-03 0.988E-03 -.523E-03
   0.811E+02 -.270E+01 0.944E+02   -.975E+02 0.136E+02 -.121E+03   0.163E+02 -.109E+02 0.270E+02   -.136E-02 0.312E-03 -.278E-03
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   -.417E+02 -.139E+02 0.135E+01   0.415E+02 0.127E+02 -.120E+01   0.129E+00 0.112E+01 -.141E+00   0.105E-04 -.324E-04 -.940E-03
   -.376E+02 -.113E+02 -.105E+02   0.374E+02 0.997E+01 0.103E+02   0.126E+00 0.137E+01 0.266E+00   -.654E-04 0.597E-04 -.162E-03
   -.406E+02 -.117E+02 0.493E+01   0.406E+02 0.105E+02 -.480E+01   -.823E-02 0.120E+01 -.121E+00   0.396E-04 0.160E-03 0.116E-02
   0.342E+02 0.104E+02 0.529E+00   -.344E+02 -.900E+01 -.354E+00   0.158E+00 -.139E+01 -.173E+00   0.207E-03 0.965E-04 -.935E-03
   0.402E+02 0.132E+02 0.567E+01   -.400E+02 -.119E+02 -.543E+01   -.194E+00 -.134E+01 -.223E+00   -.563E-04 -.351E-03 0.734E-03
   0.394E+02 0.113E+02 0.403E+01   -.393E+02 -.996E+01 -.386E+01   -.108E+00 -.133E+01 -.170E+00   0.240E-03 0.730E-04 0.431E-04
   0.315E+02 -.301E+02 0.373E+01   -.306E+02 0.304E+02 -.364E+01   -.937E+00 -.335E+00 -.996E-01   -.769E-04 0.186E-03 -.115E-02
   0.312E+02 -.263E+02 -.873E+01   -.299E+02 0.268E+02 0.864E+01   -.132E+01 -.522E+00 0.950E-01   -.773E-04 -.120E-03 -.370E-03
   0.308E+02 -.293E+02 0.563E+01   -.297E+02 0.299E+02 -.543E+01   -.112E+01 -.620E+00 -.192E+00   0.230E-03 -.105E-03 0.136E-02
   -.278E+02 0.317E+02 -.257E+01   0.267E+02 -.324E+02 0.274E+01   0.106E+01 0.679E+00 -.171E+00   0.144E-03 0.243E-03 -.772E-03
   -.304E+02 0.269E+02 0.453E+01   0.291E+02 -.274E+02 -.440E+01   0.127E+01 0.513E+00 -.119E+00   -.202E-03 0.984E-05 0.939E-03
   -.311E+02 0.289E+02 0.306E+01   0.299E+02 -.294E+02 -.295E+01   0.124E+01 0.544E+00 -.112E+00   -.202E-03 -.171E-05 0.576E-04
   0.356E+02 0.618E+00 -.486E+02   -.412E+02 -.114E+01 0.536E+02   0.561E+01 0.527E+00 -.516E+01   -.155E-03 0.252E-04 -.384E-03
   0.467E+00 0.216E+00 -.708E+02   -.531E+00 -.241E+00 0.786E+02   0.623E-01 0.236E-01 -.788E+01   -.415E-04 0.164E-04 0.359E-03
   0.975E+00 0.986E-01 -.755E+02   -.108E+01 -.109E+00 0.834E+02   0.107E+00 0.134E-01 -.786E+01   -.111E-04 0.603E-05 -.194E-03
   0.224E+01 0.123E+00 -.725E+02   -.263E+01 -.160E+00 0.803E+02   0.387E+00 0.348E-01 -.779E+01   -.374E-05 0.149E-04 -.278E-03
   -.104E+02 -.134E+01 0.633E+02   0.116E+02 0.148E+01 -.708E+02   -.123E+01 -.148E+00 0.760E+01   0.530E-04 -.210E-04 -.154E-03
   0.313E+00 0.765E-01 -.747E+02   -.352E+00 -.870E-01 0.826E+02   0.384E-01 0.105E-01 -.786E+01   0.200E-04 -.271E-04 0.255E-03
 -----------------------------------------------------------------------------------------------
   0.155E+02 0.247E-01 -.899E+02   0.436E-12 0.827E-12 -.298E-12   -.155E+02 -.395E-01 0.899E+02   -.288E-02 0.509E-02 0.371E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75429      0.63133      0.49485         0.005747     -0.023359     -0.017824
      2.91678      0.74004      7.34655         0.002319     -0.008054      0.027857
      2.83199      0.67160     14.27897        -0.007525      0.002199      0.019333
      2.05921      7.63579      6.32726         0.021332     -0.003737      0.012682
      1.86193      7.53592     13.32738        -0.000141     -0.015024     -0.027083
      1.90506      7.56151     20.21472        -0.000689      0.004846      0.006278
      7.54143      2.14281      0.44259         0.002589      0.000511      0.002405
      7.46524      2.21109      7.30811         0.005916     -0.004290     -0.035639
      7.53897      2.13504     14.26590        -0.002787      0.008964      0.015664
     -2.69876      6.10481      6.42225        -0.007256     -0.010898     -0.018213
     -2.64925      6.07032     13.33737        -0.003377     -0.004278      0.002554
     -2.70147      6.10868     20.22725         0.010373      0.001032     -0.008585
      3.95343      5.44917      0.42103         0.021890     -0.000347      0.013579
      3.95970      5.33200      7.29796        -0.008066      0.009057     -0.020800
      3.95379      5.45564     14.25856        -0.008410     -0.008374      0.002276
      0.83574      2.88521      6.42850        -0.002761      0.003577     -0.009962
      0.83224      2.94510     13.34767         0.012306     -0.000682      0.010764
      0.81233      2.87361     20.23459        -0.008268     -0.005645     -0.000833
      1.82674      7.52941      3.83609        -0.010653      0.011745      0.010616
      1.95376      7.59342     10.82473        -0.012460     -0.008927      0.036985
      1.90528      7.57231     17.71323         0.005000      0.005023     -0.008655
      2.95121      0.72835      2.99276        -0.000942     -0.003307      0.022888
      2.90451      0.71749      9.85373         0.008962     -0.006997     -0.019133
      2.91935      0.72789     16.78226         0.009566     -0.013420     -0.022258
     -2.81509      6.21576      3.92526        -0.004658     -0.010855      0.004462
     -2.80004      6.18932     10.84446         0.005656      0.003005      0.003361
     -2.76746      6.16923     17.72467         0.002913     -0.000681      0.013070
      7.45860      2.15030      2.94217         0.005282      0.010410     -0.022736
      7.60885      2.06936      9.80617         0.006787      0.018347      0.015172
      7.49319      2.13345     16.76891         0.001384     -0.005261     -0.004863
      0.85115      2.76670      3.92822         0.005761     -0.008963      0.014811
      0.84614      2.74284     10.85674         0.006391      0.008284      0.008710
      0.83731      2.78752     17.73281        -0.001251      0.004939      0.013743
      3.94781      5.35385      2.92018         0.013561     -0.001088     -0.027711
      3.93996      5.56052      9.78988        -0.023929     -0.021349      0.000485
      3.94966      5.41694     16.76062        -0.005525      0.010190      0.009737
     -0.83867      4.03302      1.72134        -0.001393     -0.006070     -0.004480
     -0.84497      4.04409      8.61225        -0.010430     -0.014994      0.008233
     -0.84880      4.03462     15.53264         0.017551      0.013036     -0.000302
      5.63894      4.24220      5.12820         0.000238      0.003606     -0.003139
      5.62203      4.24175     12.05144         0.014484      0.015055      0.005933
      5.62564      4.24349     18.95177         0.021130      0.007610     -0.007485
      1.71373      5.50058      1.66299        -0.040384      0.029468     -0.001564
      1.71367      5.54400      8.54366        -0.002200      0.000338     -0.000485
      1.71135      5.51572     15.50438         0.012430     -0.008507      0.004734
      3.08677      2.78807      5.17330         0.007617     -0.002379     -0.007594
      3.07707      2.74327     12.09687        -0.042678      0.018237      0.011647
      3.06332      2.73578     18.99476        -0.008724      0.004020     -0.000361
     -0.85714      6.98754      1.71084        -0.004831      0.040645     -0.014547
     -0.87650      6.99008      8.59544        -0.001950     -0.005398      0.011578
     -0.85229      6.99265     15.52288         0.006505     -0.020694      0.011792
      5.67419      1.29520      5.11883         0.001811     -0.041581     -0.002807
      5.66027      1.28045     12.07040         0.002281      0.009042     -0.001107
      5.64282      1.28117     18.96839        -0.002612     -0.027144      0.001874
      5.00125      1.03813      1.59228         0.010646     -0.029532     -0.000118
      5.07092      1.00255      8.60808        -0.011937      0.009706      0.002081
      5.02845      1.03355     15.46971        -0.012244     -0.006188     -0.003100
     -0.21981      7.26610      5.25378         0.022066      0.024875     -0.003910
     -0.24979      7.25123     12.00823         0.010246     -0.021038     -0.003735
     -0.25033      7.24161     18.96859         0.002776      0.026350      0.006363
      6.15168      3.85627      1.65932         0.005673     -0.001882      0.006077
      6.15272      3.82098      8.70556         0.006421      0.013352      0.006809
      6.14757      3.83073     15.50749         0.009718      0.002370     -0.003954
     -1.36165      4.48803      5.05535        -0.008078     -0.007267     -0.000996
     -1.36884      4.42406     11.95637        -0.003055      0.000037     -0.008639
     -1.36938      4.44031     18.91651        -0.009303     -0.003101      0.001749
      3.14758      3.37838      1.61676         0.021487     -0.014629      0.009345
      3.15357      3.41899      8.69078        -0.000783      0.010820      0.014293
      3.16688      3.40302     15.49185        -0.012940      0.013494     -0.010726
      1.60130      4.86857      5.10609         0.005786      0.016298      0.005625
      1.64367      4.86991     11.97076         0.006706     -0.017807     -0.004083
      1.62120      4.85960     18.93934         0.003053     -0.004574     -0.011166
      4.74756      8.26850      1.96868         0.002416     -0.003696      0.003679
      0.05810      0.00050      8.32704         0.014296      0.003160     -0.040326
      0.00521     -0.00050     15.73714         0.002125      0.000323      0.001417
      4.68078      8.26728      5.29198        -0.071617     -0.011501      0.044679
      0.01056      0.00239     12.44245        -0.004604     -0.001079      0.001848
      4.77427      8.27022     19.18868        -0.001869      0.002199     -0.002096
      1.17463      2.05999      1.69220         0.008567      0.002853      0.012384
      1.20463      2.06293      8.63806         0.000336     -0.007601      0.002492
      1.20412      2.07761     15.50946        -0.000549      0.003984     -0.018399
      3.61045      6.06356      5.07875        -0.011437     -0.014855      0.008876
      3.60512      6.23132     12.04177         0.007326     -0.001652     -0.014747
      3.57699      6.19836     18.94330        -0.006443     -0.003767     -0.008922
      7.14447      0.01271      1.66480        -0.000848     -0.003354      0.010037
      2.46184      8.26176      8.61173        -0.009703      0.004332     -0.001042
      2.38124      8.27051     15.49858        -0.002446      0.004125     -0.002543
      2.34910      0.00855      5.17900         0.002650      0.005156      0.011664
     -2.40665      8.27123     12.05663        -0.004301     -0.000424     -0.008378
      2.39100      0.00152     18.96595         0.004125      0.007700      0.005860
     -3.59140      6.22103      1.67400         0.002635      0.004421      0.012645
     -3.57876      6.19986      8.62332        -0.006004      0.007074      0.005107
     -3.57118      6.19489     15.50128         0.000744     -0.005621     -0.019668
     -1.20887      2.15564      5.10591         0.003870      0.015739      0.007084
     -1.16711      2.04766     12.05260        -0.001964     -0.002832     -0.015749
     -1.19495      2.07573     18.95361        -0.004870      0.000575     -0.004457
     -0.03601      5.48072      6.87511         0.002472      0.004013      0.014132
     -0.00564      5.50043     13.77388        -0.002843     -0.002898     -0.005876
     -0.01689      5.49495     20.69604         0.010833     -0.000657      0.011005
      4.80703      2.76269      6.87990         0.000800      0.003570      0.020817
      4.79679      2.77067     13.77636         0.004946      0.000172     -0.024063
      4.80282      2.78696     20.65967        -0.007341     -0.003301      0.013288
      4.76744      2.73001      3.40143        -0.006257      0.002584      0.005814
      4.75929      2.70949     10.36316         0.003016     -0.005535     -0.008815
      4.76483      2.74144     17.23904         0.002654      0.002937     -0.005151
      0.04970      5.58987      3.39810         0.013220     -0.006432      0.013885
      0.02398      5.54050     10.29288        -0.001304      0.004593     -0.018018
      0.01570      5.52856     17.21892         0.004330      0.006569     -0.017837
      3.65814      0.24456      1.69651        -0.011031      0.022579     -0.003646
      3.69897      0.25420      8.59889        -0.014756      0.005876     -0.023500
      3.67665      0.24900     15.51206        -0.004781      0.025116      0.011989
      1.13639      8.03591      5.13627        -0.020511      0.002641     -0.037262
      1.10984      8.01857     12.05937        -0.014961      0.038925      0.009024
      1.10418      8.02152     18.96806         0.000874     -0.004028     -0.008251
      7.50074      3.06990      1.69056        -0.015422     -0.004730      0.009928
      7.51182      3.05519      8.61016        -0.008028     -0.007351      0.012762
      7.50458      3.05450     15.51894        -0.020660     -0.016085      0.013119
     -2.72919      5.24168      5.13174         0.015355      0.008874      0.000973
     -2.71668      5.20876     12.04692        -0.019453     -0.007233      0.014069
     -2.72304      5.22071     18.95394        -0.007649     -0.004235      0.006753
      3.15480      4.93838      1.65156        -0.014669     -0.002696     -0.005044
      3.15842      4.97709      8.58104         0.042405     -0.008951      0.006451
      3.16011      4.96657     15.50217         0.016788     -0.010406      0.018589
      1.62736      3.30574      5.16110        -0.011401      0.001212     -0.009848
      1.63396      3.31094     12.06873         0.010133     -0.004715      0.005105
      1.61751      3.29730     18.97621         0.021690     -0.006590      0.004873
      3.95835      8.19951      5.95835         0.058699      0.003463     -0.074495
      0.00247     -0.00054     13.42095        -0.001656     -0.001817     -0.019128
      4.76046      8.26839     20.16666         0.001550      0.003024      0.010568
      4.69781      8.26400      2.94946         0.001631     -0.002712     -0.008305
      0.21331      0.01939      7.35643        -0.010573     -0.003151      0.041972
      4.77613      8.27057     16.71567        -0.000653     -0.000052     -0.004294
 -----------------------------------------------------------------------------------
    total drift:                                0.005583     -0.009733      0.003464


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61192969 eV

  energy  without entropy=     -934.61192969  energy(sigma->0) =     -934.61192969
 
 d Force =-0.3609019E-03[-0.117E-02, 0.448E-03]  d Energy =-0.3499042E-03-0.110E-04
 d Force = 0.9020294E+00[ 0.888E+00, 0.916E+00]  d Ewald  = 0.9020295E+00-0.595E-07


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -47.71213      0.63769     -0.42421
      0.63769    -43.56342     -0.21977
     -0.42421     -0.21977    -46.06192
  FORCES: max atom, RMS     0.094905    0.023963
  FORCE total and by dimension    0.275319    0.074495
  Stress total and by dimension   79.354827   47.712128


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


    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   :      61342.03 KBytes
  max/ min on nodes  :       5747.23       4787.50

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   13.20: real time   13.26


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.6799442E-03  (-0.4781977E-01)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8599043 magnetization 

 Broyden mixing:
  rms(total) = 0.17776E-01    rms(broyden)= 0.17698E-01
  rms(prec ) = 0.18146E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.88012801
  -Hartree energ DENC   =    -17285.17678255
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57281344
  PAW double counting   =    101707.24555906  -101703.49925733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52085700
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61125000 eV

  energy without entropy =     -934.61125000  energy(sigma->0) =     -934.61125000


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




----------------------------------------- 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    0.73: 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  :  4176
 total energy-change (2. order) :-0.1253221E-02  (-0.1525218E-02)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8594733 magnetization 

 Broyden mixing:
  rms(total) = 0.72036E-02    rms(broyden)= 0.71793E-02
  rms(prec ) = 0.75269E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0227
  1.0227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.88012801
  -Hartree energ DENC   =    -17285.34495235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58519961
  PAW double counting   =    101715.28354387  -101711.53711479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.36645394
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61250322 eV

  energy without entropy =     -934.61250322  energy(sigma->0) =     -934.61250322


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




----------------------------------------- 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    0.94: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5329
 total energy-change (2. order) : 0.1300322E-03  (-0.4620635E-04)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8596356 magnetization 

 Broyden mixing:
  rms(total) = 0.42855E-02    rms(broyden)= 0.42819E-02
  rms(prec ) = 0.45007E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6303
  1.0567  2.2038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.88012801
  -Hartree energ DENC   =    -17285.34428565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58514082
  PAW double counting   =    101717.24893808  -101713.50413065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.36531016
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61237319 eV

  energy without entropy =     -934.61237319  energy(sigma->0) =     -934.61237319


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




----------------------------------------- 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    0.75: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4288
 total energy-change (2. order) : 0.2137972E-04  (-0.2874142E-04)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8600292 magnetization 

 Broyden mixing:
  rms(total) = 0.13785E-02    rms(broyden)= 0.13763E-02
  rms(prec ) = 0.14651E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3278
  2.2098  0.9272  0.8465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.88012801
  -Hartree energ DENC   =    -17285.34624913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58514374
  PAW double counting   =    101719.91211788  -101716.17023260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.36040607
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61235181 eV

  energy without entropy =     -934.61235181  energy(sigma->0) =     -934.61235181


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




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

 eigenvalue-minimisations  :  6386
 total energy-change (2. order) : 0.8026196E-05  (-0.1509300E-05)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8599755 magnetization 

 Broyden mixing:
  rms(total) = 0.75513E-03    rms(broyden)= 0.75488E-03
  rms(prec ) = 0.80337E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4196
  2.2577  0.9168  1.2520  1.2520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.88012801
  -Hartree energ DENC   =    -17285.35876889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58604956
  PAW double counting   =    101720.21895437  -101716.47757197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.34828124
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61234378 eV

  energy without entropy =     -934.61234378  energy(sigma->0) =     -934.61234378


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




----------------------------------------- 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    1.04: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  5453
 total energy-change (2. order) : 0.4160538E-06  (-0.1599315E-05)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8598285 magnetization 

 Broyden mixing:
  rms(total) = 0.37165E-03    rms(broyden)= 0.37110E-03
  rms(prec ) = 0.40255E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3913
  2.4404  1.0598  1.0598  1.1982  1.1982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.88012801
  -Hartree energ DENC   =    -17285.36838257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58674585
  PAW double counting   =    101720.72095222  -101716.98020591
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.33872733
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61234337 eV

  energy without entropy =     -934.61234337  energy(sigma->0) =     -934.61234337


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.71: 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  :  3550
 total energy-change (2. order) : 0.1936714E-06  (-0.3816520E-06)
 number of electron     864.0000115 magnetization 
 augmentation part      122.8598285 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.88012801
  -Hartree energ DENC   =    -17285.36382709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.58638842
  PAW double counting   =    101720.74535930  -101717.00458374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.34295443
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61234317 eV

  energy without entropy =     -934.61234317  energy(sigma->0) =     -934.61234317


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




 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 -71.4957       2 -71.4828       3 -71.4797       4 -71.5776       5 -71.4642
       6 -71.4813       7 -71.5248       8 -71.4596       9 -71.4857      10 -71.5369
      11 -71.4558      12 -71.4771      13 -71.5372      14 -71.4687      15 -71.4870
      16 -71.5138      17 -71.4744      18 -71.4778      19 -71.5026      20 -71.5089
      21 -71.5148      22 -71.4796      23 -71.4918      24 -71.4675      25 -71.5697
      26 -71.4975      27 -71.5062      28 -71.5126      29 -71.4931      30 -71.4644
      31 -71.5385      32 -71.4991      33 -71.4973      34 -71.5459      35 -71.4683
      36 -71.4583      37 -71.7182      38 -71.7328      39 -71.6931      40 -71.7781
      41 -71.7114      42 -71.7345      43 -71.7335      44 -71.7290      45 -71.6974
      46 -71.7431      47 -71.7280      48 -71.7288      49 -71.7385      50 -71.7213
      51 -71.6955      52 -71.6877      53 -71.7358      54 -71.7329      55 -71.7140
      56 -71.6907      57 -71.6908      58 -71.6888      59 -71.6984      60 -71.7128
      61 -71.7101      62 -71.6917      63 -71.6887      64 -71.8082      65 -71.6834
      66 -71.7131      67 -71.7049      68 -71.6878      69 -71.6899      70 -71.7658
      71 -71.6957      72 -71.7060      73 -71.1136      74 -71.0024      75 -71.1959
      76 -71.2677      77 -71.0751      78 -71.2130      79 -44.6250      80 -44.5757
      81 -44.6046      82 -44.7284      83 -44.6094      84 -44.5986      85 -44.6025
      86 -44.6520      87 -44.6109      88 -44.8410      89 -44.6042      90 -44.6229
      91 -44.6468      92 -44.5471      93 -44.6035      94 -44.6341      95 -44.6023
      96 -44.6027      97 -44.8517      98 -44.9312      99 -44.9160     100 -44.9332
     101 -44.8046     102 -44.7991     103 -44.9270     104 -44.8594     105 -44.8890
     106 -44.8345     107 -44.8606     108 -44.8257     109 -86.5579     110 -86.5461
     111 -86.5302     112 -86.5725     113 -86.5467     114 -86.5575     115 -86.5599
     116 -86.5417     117 -86.5291     118 -86.6167     119 -86.5355     120 -86.5543
     121 -86.5708     122 -86.5381     123 -86.5297     124 -86.5822     125 -86.5460
     126 -86.5510     127 -36.0936     128 -35.7378     129 -35.9540     130 -35.6884
     131 -35.6184     132 -35.9174
 
 
 
 E-fermi :   2.0708     XC(G=0): -10.0059     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0462      2.00000
      2     -36.0392      2.00000
      3     -36.0330      2.00000
      4     -36.0291      2.00000
      5     -36.0039      2.00000
      6     -35.9856      2.00000
      7     -35.9801      2.00000
      8     -35.9692      2.00000
      9     -35.9531      2.00000
     10     -35.9513      2.00000
     11     -35.9446      2.00000
     12     -35.9249      2.00000
     13     -35.9225      2.00000
     14     -35.8570      2.00000
     15     -35.7720      2.00000
     16     -35.7693      2.00000
     17     -35.7660      2.00000
     18     -35.7484      2.00000
     19     -35.7465      2.00000
     20     -35.7361      2.00000
     21     -35.7315      2.00000
     22     -35.7301      2.00000
     23     -35.7295      2.00000
     24     -35.7282      2.00000
     25     -35.7275      2.00000
     26     -35.7263      2.00000
     27     -35.7247      2.00000
     28     -35.7242      2.00000
     29     -35.7010      2.00000
     30     -35.6739      2.00000
     31     -18.3377      2.00000
     32     -18.3099      2.00000
     33     -18.3020      2.00000
     34     -18.2934      2.00000
     35     -18.2723      2.00000
     36     -18.2603      2.00000
     37     -18.2538      2.00000
     38     -18.2485      2.00000
     39     -18.2418      2.00000
     40     -18.2233      2.00000
     41     -18.2184      2.00000
     42     -18.1765      2.00000
     43     -18.1668      2.00000
     44     -18.1577      2.00000
     45     -18.1542      2.00000
     46     -18.1423      2.00000
     47     -18.0716      2.00000
     48     -18.0638      2.00000
     49     -17.5648      2.00000
     50     -17.4488      2.00000
     51     -17.4462      2.00000
     52     -17.3294      2.00000
     53     -17.2894      2.00000
     54     -17.2733      2.00000
     55     -17.2520      2.00000
     56     -17.2488      2.00000
     57     -17.2364      2.00000
     58     -17.2328      2.00000
     59     -17.2251      2.00000
     60     -17.2223      2.00000
     61     -17.2185      2.00000
     62     -17.1993      2.00000
     63     -17.1901      2.00000
     64     -17.1817      2.00000
     65     -17.1807      2.00000
     66     -17.1631      2.00000
     67     -17.1605      2.00000
     68     -17.1526      2.00000
     69     -17.1324      2.00000
     70     -17.1223      2.00000
     71     -17.1147      2.00000
     72     -17.1108      2.00000
     73     -17.0954      2.00000
     74     -17.0887      2.00000
     75     -17.0841      2.00000
     76     -17.0797      2.00000
     77     -17.0761      2.00000
     78     -17.0723      2.00000
     79     -17.0652      2.00000
     80     -17.0558      2.00000
     81     -17.0534      2.00000
     82     -17.0492      2.00000
     83     -17.0403      2.00000
     84     -17.0389      2.00000
     85     -17.0378      2.00000
     86     -17.0335      2.00000
     87     -17.0260      2.00000
     88     -17.0056      2.00000
     89     -16.9950      2.00000
     90     -16.9812      2.00000
     91     -16.9743      2.00000
     92     -16.9614      2.00000
     93     -16.9601      2.00000
     94     -16.9538      2.00000
     95     -16.9359      2.00000
     96     -16.9148      2.00000
     97     -16.9002      2.00000
     98     -16.8969      2.00000
     99     -16.8935      2.00000
    100     -16.8902      2.00000
    101     -16.8892      2.00000
    102     -16.8869      2.00000
    103     -16.8773      2.00000
    104     -16.8757      2.00000
    105     -16.8713      2.00000
    106     -16.8686      2.00000
    107     -16.8669      2.00000
    108     -16.8584      2.00000
    109     -16.8574      2.00000
    110     -16.8529      2.00000
    111     -16.8463      2.00000
    112     -16.8373      2.00000
    113     -16.8360      2.00000
    114     -16.8335      2.00000
    115     -16.8238      2.00000
    116     -16.8088      2.00000
    117     -16.8014      2.00000
    118     -16.7966      2.00000
    119     -16.7933      2.00000
    120     -16.7839      2.00000
    121     -16.7742      2.00000
    122     -16.7421      2.00000
    123     -16.7300      2.00000
    124     -16.7057      2.00000
    125     -16.6980      2.00000
    126     -16.6937      2.00000
    127     -16.6867      2.00000
    128     -16.6831      2.00000
    129     -16.6815      2.00000
    130     -16.6729      2.00000
    131     -16.6441      2.00000
    132     -16.6408      2.00000
    133     -16.6358      2.00000
    134     -16.6265      2.00000
    135     -16.6107      2.00000
    136     -16.6038      2.00000
    137     -16.5998      2.00000
    138     -16.5932      2.00000
    139     -15.5900      2.00000
    140     -15.4543      2.00000
    141     -15.4434      2.00000
    142     -15.4381      2.00000
    143     -15.4241      2.00000
    144     -15.3937      2.00000
    145     -15.3830      2.00000
    146     -15.3793      2.00000
    147     -15.3758      2.00000
    148     -15.3706      2.00000
    149     -15.3612      2.00000
    150     -15.3450      2.00000
    151     -15.3264      2.00000
    152     -15.3227      2.00000
    153     -15.3146      2.00000
    154     -15.3066      2.00000
    155     -15.2751      2.00000
    156     -15.2525      2.00000
    157     -15.2430      2.00000
    158     -15.2331      2.00000
    159     -15.2293      2.00000
    160     -15.2257      2.00000
    161     -15.2071      2.00000
    162     -15.2061      2.00000
    163     -15.2004      2.00000
    164     -15.1956      2.00000
    165     -15.1892      2.00000
    166     -15.1846      2.00000
    167     -15.1840      2.00000
    168     -15.1773      2.00000
    169     -15.1723      2.00000
    170     -15.1688      2.00000
    171     -15.1633      2.00000
    172     -15.1556      2.00000
    173     -15.1456      2.00000
    174     -15.1409      2.00000
    175     -15.1280      2.00000
    176     -15.0981      2.00000
    177     -15.0951      2.00000
    178     -15.0907      2.00000
    179     -15.0894      2.00000
    180     -15.0856      2.00000
    181     -15.0796      2.00000
    182     -15.0586      2.00000
    183     -15.0560      2.00000
    184     -15.0466      2.00000
    185     -15.0431      2.00000
    186     -15.0377      2.00000
    187     -15.0314      2.00000
    188     -15.0129      2.00000
    189     -15.0094      2.00000
    190     -14.9571      2.00000
    191     -14.9478      2.00000
    192     -14.9349      2.00000
    193     -14.9080      2.00000
    194     -14.8089      2.00000
    195     -14.7550      2.00000
    196     -14.6682      2.00000
    197     -14.6448      2.00000
    198     -14.5177      2.00000
    199      -5.3330      2.00000
    200      -5.1888      2.00000
    201      -5.1789      2.00000
    202      -5.0061      2.00000
    203      -5.0044      2.00000
    204      -4.9394      2.00000
    205      -4.9308      2.00000
    206      -4.9229      2.00000
    207      -4.9133      2.00000
    208      -4.9062      2.00000
    209      -4.8956      2.00000
    210      -4.8587      2.00000
    211      -4.8484      2.00000
    212      -4.8303      2.00000
    213      -4.8277      2.00000
    214      -4.8242      2.00000
    215      -4.8148      2.00000
    216      -4.8112      2.00000
    217      -3.2037      2.00000
    218      -3.1351      2.00000
    219      -3.0842      2.00000
    220      -3.0741      2.00000
    221      -3.0422      2.00000
    222      -3.0298      2.00000
    223      -3.0248      2.00000
    224      -3.0184      2.00000
    225      -3.0106      2.00000
    226      -2.9979      2.00000
    227      -2.9920      2.00000
    228      -2.9874      2.00000
    229      -2.9793      2.00000
    230      -2.9771      2.00000
    231      -2.9598      2.00000
    232      -2.9334      2.00000
    233      -2.9280      2.00000
    234      -2.9248      2.00000
    235      -2.8742      2.00000
    236      -2.8561      2.00000
    237      -2.8005      2.00000
    238      -2.7847      2.00000
    239      -2.7769      2.00000
    240      -2.7536      2.00000
    241      -2.7505      2.00000
    242      -2.7202      2.00000
    243      -2.7051      2.00000
    244      -2.6569      2.00000
    245      -2.6544      2.00000
    246      -2.6430      2.00000
    247      -2.6394      2.00000
    248      -2.6252      2.00000
    249      -2.6065      2.00000
    250      -2.6012      2.00000
    251      -2.5765      2.00000
    252      -2.5682      2.00000
    253      -2.5559      2.00000
    254      -2.5478      2.00000
    255      -2.5447      2.00000
    256      -2.5423      2.00000
    257      -2.4959      2.00000
    258      -2.4802      2.00000
    259      -2.4786      2.00000
    260      -2.4713      2.00000
    261      -2.4613      2.00000
    262      -2.4572      2.00000
    263      -2.4415      2.00000
    264      -2.4331      2.00000
    265      -2.4291      2.00000
    266      -2.4214      2.00000
    267      -2.4102      2.00000
    268      -2.4084      2.00000
    269      -2.3873      2.00000
    270      -2.3583      2.00000
    271      -2.3396      2.00000
    272      -2.2984      2.00000
    273      -2.2775      2.00000
    274      -2.0882      2.00000
    275      -2.0016      2.00000
    276      -1.7882      2.00000
    277      -1.1166      2.00000
    278      -1.0970      2.00000
    279      -1.0704      2.00000
    280      -1.0590      2.00000
    281      -1.0512      2.00000
    282      -1.0174      2.00000
    283      -0.8939      2.00000
    284      -0.8747      2.00000
    285      -0.8695      2.00000
    286      -0.8617      2.00000
    287      -0.7951      2.00000
    288      -0.7887      2.00000
    289      -0.7481      2.00000
    290      -0.7426      2.00000
    291      -0.7199      2.00000
    292      -0.6963      2.00000
    293      -0.6912      2.00000
    294      -0.6874      2.00000
    295      -0.6802      2.00000
    296      -0.6622      2.00000
    297      -0.6524      2.00000
    298      -0.6171      2.00000
    299      -0.5360      2.00000
    300      -0.5217      2.00000
    301      -0.5161      2.00000
    302      -0.5124      2.00000
    303      -0.5011      2.00000
    304      -0.4974      2.00000
    305      -0.4885      2.00000
    306      -0.4704      2.00000
    307      -0.4667      2.00000
    308      -0.4641      2.00000
    309      -0.4618      2.00000
    310      -0.4472      2.00000
    311      -0.4314      2.00000
    312      -0.4068      2.00000
    313      -0.3994      2.00000
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    471       9.1482      0.00000
    472       9.1666      0.00000
    473       9.1709      0.00000
    474       9.1811      0.00000
    475       9.2077      0.00000
    476       9.2245      0.00000
    477       9.2400      0.00000
    478       9.2483      0.00000
    479       9.2593      0.00000
    480       9.2813      0.00000
    481       9.2982      0.00000
    482       9.3069      0.00000
    483       9.3212      0.00000
    484       9.3362      0.00000
    485       9.3478      0.00000
    486       9.3560      0.00000
    487       9.3700      0.00000
    488       9.3764      0.00000
    489       9.3822      0.00000
    490       9.3914      0.00000
    491       9.4039      0.00000
    492       9.4130      0.00000
    493       9.4208      0.00000
    494       9.4305      0.00000
    495       9.4394      0.00000
    496       9.4432      0.00000
    497       9.4568      0.00000
    498       9.4671      0.00000
    499       9.4742      0.00000
    500       9.4852      0.00000
    501       9.5036      0.00000
    502       9.5126      0.00000
    503       9.5328      0.00000
    504       9.5457      0.00000
    505       9.5588      0.00000
    506       9.5779      0.00000
    507       9.5914      0.00000
    508       9.6171      0.00000
    509       9.6463      0.00000
    510       9.6563      0.00000
    511       9.6770      0.00000
    512       9.6941      0.00000
    513       9.7100      0.00000
    514       9.7240      0.00000
    515       9.7368      0.00000
    516       9.7471      0.00000
    517       9.7555      0.00000
    518       9.7992      0.00000
    519       9.8150      0.00000
    520       9.8478      0.00000
    521       9.8594      0.00000
    522       9.8823      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0462      2.00000
      2     -36.0392      2.00000
      3     -36.0330      2.00000
      4     -36.0291      2.00000
      5     -36.0039      2.00000
      6     -35.9856      2.00000
      7     -35.9801      2.00000
      8     -35.9692      2.00000
      9     -35.9531      2.00000
     10     -35.9513      2.00000
     11     -35.9446      2.00000
     12     -35.9249      2.00000
     13     -35.9225      2.00000
     14     -35.8570      2.00000
     15     -35.7720      2.00000
     16     -35.7693      2.00000
     17     -35.7660      2.00000
     18     -35.7484      2.00000
     19     -35.7465      2.00000
     20     -35.7361      2.00000
     21     -35.7315      2.00000
     22     -35.7301      2.00000
     23     -35.7295      2.00000
     24     -35.7282      2.00000
     25     -35.7275      2.00000
     26     -35.7263      2.00000
     27     -35.7246      2.00000
     28     -35.7242      2.00000
     29     -35.7010      2.00000
     30     -35.6738      2.00000
     31     -18.3538      2.00000
     32     -18.3149      2.00000
     33     -18.2974      2.00000
     34     -18.2891      2.00000
     35     -18.2775      2.00000
     36     -18.2738      2.00000
     37     -18.2501      2.00000
     38     -18.2430      2.00000
     39     -18.2346      2.00000
     40     -18.2277      2.00000
     41     -18.2160      2.00000
     42     -18.2067      2.00000
     43     -18.1738      2.00000
     44     -18.1582      2.00000
     45     -18.1278      2.00000
     46     -18.1229      2.00000
     47     -18.1207      2.00000
     48     -18.0289      2.00000
     49     -17.4196      2.00000
     50     -17.4037      2.00000
     51     -17.3699      2.00000
     52     -17.3677      2.00000
     53     -17.3549      2.00000
     54     -17.3439      2.00000
     55     -17.2616      2.00000
     56     -17.2494      2.00000
     57     -17.2384      2.00000
     58     -17.2290      2.00000
     59     -17.2229      2.00000
     60     -17.2189      2.00000
     61     -17.2127      2.00000
     62     -17.2045      2.00000
     63     -17.1975      2.00000
     64     -17.1888      2.00000
     65     -17.1768      2.00000
     66     -17.1732      2.00000
     67     -17.1619      2.00000
     68     -17.1514      2.00000
     69     -17.1496      2.00000
     70     -17.1379      2.00000
     71     -17.1241      2.00000
     72     -17.1165      2.00000
     73     -17.1136      2.00000
     74     -17.1088      2.00000
     75     -17.1075      2.00000
     76     -17.0938      2.00000
     77     -17.0778      2.00000
     78     -17.0692      2.00000
     79     -17.0610      2.00000
     80     -17.0540      2.00000
     81     -17.0507      2.00000
     82     -17.0444      2.00000
     83     -17.0396      2.00000
     84     -17.0325      2.00000
     85     -17.0245      2.00000
     86     -17.0127      2.00000
     87     -17.0107      2.00000
     88     -16.9975      2.00000
     89     -16.9862      2.00000
     90     -16.9777      2.00000
     91     -16.9691      2.00000
     92     -16.9637      2.00000
     93     -16.9597      2.00000
     94     -16.9463      2.00000
     95     -16.9437      2.00000
     96     -16.9205      2.00000
     97     -16.9107      2.00000
     98     -16.9055      2.00000
     99     -16.9011      2.00000
    100     -16.8983      2.00000
    101     -16.8918      2.00000
    102     -16.8867      2.00000
    103     -16.8784      2.00000
    104     -16.8737      2.00000
    105     -16.8690      2.00000
    106     -16.8656      2.00000
    107     -16.8621      2.00000
    108     -16.8540      2.00000
    109     -16.8522      2.00000
    110     -16.8453      2.00000
    111     -16.8440      2.00000
    112     -16.8390      2.00000
    113     -16.8375      2.00000
    114     -16.8296      2.00000
    115     -16.8167      2.00000
    116     -16.8082      2.00000
    117     -16.7985      2.00000
    118     -16.7965      2.00000
    119     -16.7894      2.00000
    120     -16.7872      2.00000
    121     -16.7757      2.00000
    122     -16.7492      2.00000
    123     -16.7278      2.00000
    124     -16.7267      2.00000
    125     -16.7121      2.00000
    126     -16.7087      2.00000
    127     -16.6970      2.00000
    128     -16.6701      2.00000
    129     -16.6639      2.00000
    130     -16.6535      2.00000
    131     -16.6424      2.00000
    132     -16.6364      2.00000
    133     -16.6261      2.00000
    134     -16.6212      2.00000
    135     -16.6179      2.00000
    136     -16.6110      2.00000
    137     -16.6041      2.00000
    138     -16.5997      2.00000
    139     -15.5301      2.00000
    140     -15.4902      2.00000
    141     -15.4473      2.00000
    142     -15.4257      2.00000
    143     -15.4182      2.00000
    144     -15.4156      2.00000
    145     -15.4002      2.00000
    146     -15.3855      2.00000
    147     -15.3757      2.00000
    148     -15.3559      2.00000
    149     -15.3528      2.00000
    150     -15.3443      2.00000
    151     -15.3411      2.00000
    152     -15.3227      2.00000
    153     -15.3136      2.00000
    154     -15.3100      2.00000
    155     -15.3050      2.00000
    156     -15.3024      2.00000
    157     -15.2677      2.00000
    158     -15.2596      2.00000
    159     -15.2560      2.00000
    160     -15.2433      2.00000
    161     -15.2251      2.00000
    162     -15.2177      2.00000
    163     -15.2118      2.00000
    164     -15.2096      2.00000
    165     -15.2021      2.00000
    166     -15.1943      2.00000
    167     -15.1800      2.00000
    168     -15.1735      2.00000
    169     -15.1694      2.00000
    170     -15.1598      2.00000
    171     -15.1329      2.00000
    172     -15.1307      2.00000
    173     -15.1190      2.00000
    174     -15.1144      2.00000
    175     -15.1054      2.00000
    176     -15.0960      2.00000
    177     -15.0906      2.00000
    178     -15.0847      2.00000
    179     -15.0786      2.00000
    180     -15.0721      2.00000
    181     -15.0661      2.00000
    182     -15.0607      2.00000
    183     -15.0524      2.00000
    184     -15.0518      2.00000
    185     -15.0440      2.00000
    186     -15.0408      2.00000
    187     -15.0362      2.00000
    188     -15.0033      2.00000
    189     -14.9977      2.00000
    190     -14.9753      2.00000
    191     -14.9522      2.00000
    192     -14.9074      2.00000
    193     -14.8935      2.00000
    194     -14.7862      2.00000
    195     -14.7521      2.00000
    196     -14.6660      2.00000
    197     -14.6435      2.00000
    198     -14.5120      2.00000
    199      -5.2018      2.00000
    200      -5.1311      2.00000
    201      -5.0937      2.00000
    202      -5.0806      2.00000
    203      -5.0149      2.00000
    204      -5.0056      2.00000
    205      -4.9947      2.00000
    206      -4.9349      2.00000
    207      -4.9307      2.00000
    208      -4.9245      2.00000
    209      -4.9208      2.00000
    210      -4.9065      2.00000
    211      -4.8599      2.00000
    212      -4.8472      2.00000
    213      -4.8245      2.00000
    214      -4.7948      2.00000
    215      -4.7875      2.00000
    216      -4.7418      2.00000
    217      -3.3608      2.00000
    218      -3.2724      2.00000
    219      -3.2474      2.00000
    220      -3.2128      2.00000
    221      -3.1970      2.00000
    222      -3.1887      2.00000
    223      -3.0926      2.00000
    224      -3.0115      2.00000
    225      -2.9937      2.00000
    226      -2.9836      2.00000
    227      -2.9666      2.00000
    228      -2.9630      2.00000
    229      -2.9558      2.00000
    230      -2.9376      2.00000
    231      -2.9045      2.00000
    232      -2.8886      2.00000
    233      -2.8839      2.00000
    234      -2.8657      2.00000
    235      -2.8621      2.00000
    236      -2.8531      2.00000
    237      -2.8476      2.00000
    238      -2.8261      2.00000
    239      -2.8138      2.00000
    240      -2.8018      2.00000
    241      -2.7940      2.00000
    242      -2.7848      2.00000
    243      -2.7339      2.00000
    244      -2.6679      2.00000
    245      -2.6596      2.00000
    246      -2.6446      2.00000
    247      -2.6345      2.00000
    248      -2.6299      2.00000
    249      -2.6157      2.00000
    250      -2.6039      2.00000
    251      -2.5916      2.00000
    252      -2.5810      2.00000
    253      -2.5629      2.00000
    254      -2.5399      2.00000
    255      -2.4997      2.00000
    256      -2.4848      2.00000
    257      -2.4640      2.00000
    258      -2.4516      2.00000
    259      -2.4388      2.00000
    260      -2.4360      2.00000
    261      -2.4260      2.00000
    262      -2.4211      2.00000
    263      -2.4062      2.00000
    264      -2.3912      2.00000
    265      -2.3671      2.00000
    266      -2.3568      2.00000
    267      -2.3428      2.00000
    268      -2.3314      2.00000
    269      -2.3290      2.00000
    270      -2.3211      2.00000
    271      -2.2636      2.00000
    272      -2.2577      2.00000
    273      -2.1925      2.00000
    274      -2.0836      2.00000
    275      -1.9790      2.00000
    276      -1.7765      2.00000
    277      -1.0699      2.00000
    278      -1.0075      2.00000
    279      -0.9924      2.00000
    280      -0.9851      2.00000
    281      -0.9755      2.00000
    282      -0.9666      2.00000
    283      -0.9589      2.00000
    284      -0.8477      2.00000
    285      -0.8345      2.00000
    286      -0.8275      2.00000
    287      -0.7989      2.00000
    288      -0.7920      2.00000
    289      -0.7838      2.00000
    290      -0.7746      2.00000
    291      -0.7511      2.00000
    292      -0.6970      2.00000
    293      -0.6749      2.00000
    294      -0.6279      2.00000
    295      -0.6166      2.00000
    296      -0.5936      2.00000
    297      -0.5808      2.00000
    298      -0.5713      2.00000
    299      -0.5648      2.00000
    300      -0.5575      2.00000
    301      -0.5541      2.00000
    302      -0.5397      2.00000
    303      -0.5190      2.00000
    304      -0.4976      2.00000
    305      -0.4870      2.00000
    306      -0.4841      2.00000
    307      -0.4696      2.00000
    308      -0.4664      2.00000
    309      -0.4641      2.00000
    310      -0.4447      2.00000
    311      -0.4291      2.00000
    312      -0.4273      2.00000
    313      -0.4140      2.00000
    314      -0.4008      2.00000
    315      -0.3917      2.00000
    316      -0.3585      2.00000
    317      -0.3421      2.00000
    318      -0.3277      2.00000
    319      -0.3265      2.00000
    320      -0.3233      2.00000
    321      -0.3068      2.00000
    322      -0.2995      2.00000
    323      -0.2880      2.00000
    324      -0.2522      2.00000
    325      -0.2491      2.00000
    326      -0.2440      2.00000
    327      -0.2108      2.00000
    328      -0.1997      2.00000
    329      -0.1927      2.00000
    330      -0.1567      2.00000
    331      -0.1112      2.00000
    332      -0.0839      2.00000
    333      -0.0543      2.00000
    334      -0.0423      2.00000
    335      -0.0374      2.00000
    336      -0.0334      2.00000
    337       0.0256      2.00000
    338       0.0449      2.00000
    339       0.0646      2.00000
    340       0.1009      2.00000
    341       0.1066      2.00000
    342       0.1139      2.00000
    343       0.1514      2.00000
    344       0.1532      2.00000
    345       0.1574      2.00000
    346       0.1666      2.00000
    347       0.1701      2.00000
    348       0.1864      2.00000
    349       0.2049      2.00000
    350       0.2082      2.00000
    351       0.2252      2.00000
    352       0.2331      2.00000
    353       0.2719      2.00000
    354       0.3095      2.00000
    355       0.3222      2.00000
    356       0.3363      2.00000
    357       0.3391      2.00000
    358       0.4257      2.00000
    359       0.4310      2.00000
    360       0.4530      2.00000
    361       0.4736      2.00000
    362       0.4860      2.00000
    363       0.5051      2.00000
    364       0.5111      2.00000
    365       0.5165      2.00000
    366       0.5621      2.00000
    367       0.8400      2.00000
    368       0.8984      2.00000
    369       0.9096      2.00000
    370       0.9200      2.00000
    371       0.9456      2.00000
    372       0.9860      2.00000
    373       1.0355      2.00000
    374       1.0479      2.00000
    375       1.0627      2.00000
    376       1.0831      2.00000
    377       1.0888      2.00000
    378       1.1027      2.00000
    379       1.1441      2.00000
    380       1.1485      2.00000
    381       1.1543      2.00000
    382       1.1603      2.00000
    383       1.1811      2.00000
    384       1.1891      2.00000
    385       1.1942      2.00000
    386       1.2091      2.00000
    387       1.2238      2.00000
    388       1.2277      2.00000
    389       1.2448      2.00000
    390       1.2536      2.00000
    391       1.2670      2.00000
    392       1.2738      2.00000
    393       1.2853      2.00000
    394       1.2993      2.00000
    395       1.3170      2.00000
    396       1.3289      2.00000
    397       1.3435      2.00000
    398       1.3480      2.00000
    399       1.3523      2.00000
    400       1.3641      2.00000
    401       1.3735      2.00000
    402       1.3914      2.00000
    403       1.4058      2.00000
    404       1.4070      2.00000
    405       1.4373      2.00000
    406       1.4406      2.00000
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    410       1.4952      2.00000
    411       1.5031      2.00000
    412       1.5163      2.00000
    413       1.5402      2.00000
    414       1.5472      2.00000
    415       1.5519      2.00000
    416       1.5638      2.00000
    417       1.5791      2.00000
    418       1.5823      2.00000
    419       1.5951      2.00000
    420       1.6097      2.00000
    421       1.6106      2.00000
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    423       1.6375      2.00000
    424       1.6535      2.00000
    425       1.6741      2.00000
    426       1.7299      2.00000
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    428       1.7707      2.00000
    429       1.7952      2.00000
    430       1.8013      2.00000
    431       1.8121      2.00000
    432       1.8185      2.00000
    433       7.6841      0.00000
    434       8.1019      0.00000
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    436       8.2047      0.00000
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    438       8.4213      0.00000
    439       8.4363      0.00000
    440       8.4483      0.00000
    441       8.4750      0.00000
    442       8.4897      0.00000
    443       8.5091      0.00000
    444       8.5498      0.00000
    445       8.5618      0.00000
    446       8.6080      0.00000
    447       8.6141      0.00000
    448       8.6503      0.00000
    449       8.6945      0.00000
    450       8.7548      0.00000
    451       8.7710      0.00000
    452       8.7949      0.00000
    453       8.8065      0.00000
    454       8.8302      0.00000
    455       8.8599      0.00000
    456       8.8792      0.00000
    457       8.8897      0.00000
    458       8.9119      0.00000
    459       8.9222      0.00000
    460       8.9302      0.00000
    461       8.9592      0.00000
    462       8.9657      0.00000
    463       8.9889      0.00000
    464       9.0013      0.00000
    465       9.0303      0.00000
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    475       9.2052      0.00000
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    478       9.2524      0.00000
    479       9.2556      0.00000
    480       9.2781      0.00000
    481       9.3083      0.00000
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    483       9.3287      0.00000
    484       9.3372      0.00000
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    511       9.6751      0.00000
    512       9.6867      0.00000
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    516       9.7572      0.00000
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    519       9.8102      0.00000
    520       9.8205      0.00000
    521       9.8413      0.00000
    522       9.8882      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.378  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.301  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.301  -0.029  -0.027 -12.244   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.076   0.245   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.059   0.043
 -0.076  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.059  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16799.71395-16860.18836-15886.44568    29.08270    44.79021   -31.80105
  Hartree  5632.90540  5601.73616  6050.72476    13.73151    26.21474    -5.31795
  E(xc)   -4052.98835 -4053.24141 -4048.63017     0.10431     0.02331    -0.24314
  Local   -2088.30596 -2007.88508 -3353.90604   -41.19453   -70.77021    22.84879
  n-local -2179.85773 -2181.00044 -2195.79685    -0.16878     0.58396     0.99933
  augment  1163.48488  1164.37167  1164.60911    -0.02233    -0.09605     0.82703
  Kinetic 15117.89555 15133.76164 15064.52965    -0.86353    -0.95689    12.24063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.61905   -43.48471   -45.95409     0.66935    -0.21093    -0.44636
  in kB     -46.56539   -42.52252   -44.93727     0.65454    -0.20626    -0.43648
  external pressure =      -44.68 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
 -----------------------------------------------------------------------------------------------
   0.969E+02 0.572E+01 0.102E+03   -.116E+03 0.257E+01 -.128E+03   0.191E+02 -.830E+01 0.263E+02   -.332E-03 -.756E-03 0.350E-03
   0.812E+02 -.286E+01 0.944E+02   -.976E+02 0.137E+02 -.121E+03   0.163E+02 -.109E+02 0.270E+02   0.101E-02 -.223E-03 0.171E-03
   0.928E+02 0.516E+01 0.107E+03   -.111E+03 0.405E+01 -.134E+03   0.177E+02 -.921E+01 0.269E+02   0.538E-03 0.747E-03 -.111E-02
   -.796E+02 0.454E+01 -.108E+03   0.977E+02 -.137E+02 0.134E+03   -.181E+02 0.919E+01 -.258E+02   0.815E-03 -.632E-03 0.816E-03
   -.853E+02 0.218E+01 -.953E+02   0.101E+03 -.131E+02 0.123E+03   -.161E+02 0.109E+02 -.276E+02   0.653E-03 0.129E-03 -.155E-02
   -.895E+02 -.253E+00 -.100E+03   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.513E-04 -.725E-04 0.647E-03
   -.521E+02 0.791E+02 0.102E+03   0.528E+02 -.986E+02 -.129E+03   -.706E+00 0.196E+02 0.269E+02   0.468E-03 0.321E-04 0.605E-03
   -.396E+02 0.697E+02 0.907E+02   0.382E+02 -.882E+02 -.119E+03   0.135E+01 0.186E+02 0.281E+02   0.722E-03 -.630E-03 0.696E-04
   -.505E+02 0.760E+02 0.109E+03   0.510E+02 -.955E+02 -.136E+03   -.481E+00 0.195E+02 0.272E+02   -.195E-03 -.428E-03 -.476E-03
   0.410E+02 -.712E+02 -.110E+03   -.400E+02 0.897E+02 0.138E+03   -.923E+00 -.185E+02 -.282E+02   -.175E-03 -.167E-04 0.306E-03
   0.409E+02 -.724E+02 -.954E+02   -.390E+02 0.911E+02 0.123E+03   -.188E+01 -.187E+02 -.278E+02   -.240E-03 0.582E-03 -.134E-02
   0.441E+02 -.748E+02 -.101E+03   -.432E+02 0.939E+02 0.129E+03   -.832E+00 -.191E+02 -.276E+02   -.241E-03 0.739E-04 0.509E-03
   -.433E+02 -.882E+02 0.101E+03   0.604E+02 0.989E+02 -.128E+03   -.171E+02 -.107E+02 0.268E+02   -.343E-03 0.254E-04 0.758E-03
   -.421E+02 -.699E+02 0.875E+02   0.597E+02 0.775E+02 -.115E+03   -.176E+02 -.763E+01 0.275E+02   0.764E-04 0.485E-03 0.538E-03
   -.423E+02 -.820E+02 0.109E+03   0.592E+02 0.921E+02 -.136E+03   -.169E+02 -.101E+02 0.270E+02   0.106E-03 -.459E-04 -.133E-02
   0.411E+02 0.764E+02 -.110E+03   -.583E+02 -.855E+02 0.138E+03   0.172E+02 0.913E+01 -.278E+02   -.688E-03 -.402E-03 0.295E-04
   0.443E+02 0.719E+02 -.954E+02   -.618E+02 -.795E+02 0.123E+03   0.175E+02 0.758E+01 -.277E+02   0.725E-03 -.611E-03 -.723E-03
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.174E+02 0.882E+01 -.274E+02   -.307E-03 -.297E-03 0.934E-04
   -.873E+02 -.193E+01 0.981E+02   0.102E+03 -.907E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   -.179E-03 -.484E-03 0.113E-02
   -.100E+03 -.875E+01 0.102E+03   0.118E+03 -.377E+00 -.129E+03   -.176E+02 0.913E+01 0.268E+02   -.153E-03 -.181E-03 -.210E-04
   -.919E+02 -.517E+01 0.104E+03   0.109E+03 -.450E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   0.576E-03 0.159E-03 -.481E-03
   0.836E+02 0.163E+01 -.107E+03   -.988E+02 0.908E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   0.953E-04 -.429E-03 0.120E-02
   0.988E+02 0.100E+02 -.108E+03   -.116E+03 -.157E+00 0.135E+03   0.167E+02 -.985E+01 -.271E+02   0.161E-03 0.369E-03 -.105E-02
   0.884E+02 0.277E+01 -.991E+02   -.105E+03 0.777E+01 0.126E+03   0.161E+02 -.105E+02 -.274E+02   0.449E-04 -.267E-03 -.974E-03
   0.444E+02 -.832E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.160E+01 -.206E+02 0.266E+02   -.255E-03 -.714E-03 0.322E-03
   0.587E+02 -.881E+02 0.998E+02   -.602E+02 0.109E+03 -.126E+03   0.151E+01 -.206E+02 0.261E+02   0.396E-03 0.254E-03 -.418E-03
   0.501E+02 -.810E+02 0.104E+03   -.508E+02 0.101E+03 -.130E+03   0.656E+00 -.202E+02 0.268E+02   -.782E-04 0.108E-03 -.221E-03
   -.436E+02 0.775E+02 -.973E+02   0.422E+02 -.974E+02 0.124E+03   0.141E+01 0.199E+02 -.269E+02   -.804E-04 0.178E-03 0.446E-03
   -.571E+02 0.860E+02 -.109E+03   0.591E+02 -.107E+03 0.135E+03   -.192E+01 0.207E+02 -.263E+02   0.732E-03 0.409E-03 0.483E-06
   -.456E+02 0.777E+02 -.977E+02   0.449E+02 -.975E+02 0.125E+03   0.696E+00 0.198E+02 -.271E+02   0.126E-03 -.210E-03 -.681E-03
   0.395E+02 0.834E+02 0.102E+03   -.558E+02 -.945E+02 -.129E+03   0.163E+02 0.112E+02 0.269E+02   -.161E-03 0.109E-03 0.764E-03
   0.463E+02 0.928E+02 0.100E+03   -.631E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   0.743E-04 0.170E-03 -.432E-03
   0.422E+02 0.828E+02 0.104E+03   -.588E+02 -.934E+02 -.131E+03   0.166E+02 0.105E+02 0.270E+02   0.349E-03 0.736E-03 -.737E-03
   -.417E+02 -.759E+02 -.917E+02   0.591E+02 0.845E+02 0.118E+03   -.174E+02 -.859E+01 -.267E+02   0.627E-03 -.701E-03 0.197E-03
   -.448E+02 -.905E+02 -.110E+03   0.612E+02 0.103E+03 0.137E+03   -.164E+02 -.122E+02 -.265E+02   -.759E-03 -.156E-04 0.106E-03
   -.430E+02 -.776E+02 -.978E+02   0.603E+02 0.869E+02 0.125E+03   -.173E+02 -.930E+01 -.272E+02   -.626E-03 0.538E-03 -.613E-03
   -.650E+02 -.279E+02 -.782E+01   0.912E+02 0.473E+02 0.891E+01   -.261E+02 -.194E+02 -.110E+01   0.204E-04 -.149E-03 0.103E-02
   -.633E+02 -.234E+02 -.123E+02   0.886E+02 0.428E+02 0.125E+02   -.253E+02 -.194E+02 -.234E+00   -.604E-03 0.229E-04 0.303E-05
   -.631E+02 -.263E+02 0.322E+01   0.889E+02 0.458E+02 -.301E+01   -.257E+02 -.196E+02 -.205E+00   -.890E-05 0.171E-03 -.131E-02
   0.551E+02 0.348E+02 -.254E+01   -.802E+02 -.553E+02 0.240E+01   0.251E+02 0.205E+02 0.138E+00   -.413E-03 0.168E-03 0.866E-03
   0.653E+02 0.232E+02 0.855E+01   -.911E+02 -.423E+02 -.866E+01   0.258E+02 0.191E+02 0.118E+00   0.593E-03 0.311E-03 -.263E-03
   0.629E+02 0.243E+02 0.645E+01   -.885E+02 -.435E+02 -.687E+01   0.256E+02 0.192E+02 0.412E+00   -.144E-03 0.119E-03 -.577E-03
   0.539E+02 -.419E+02 0.373E+01   -.836E+02 0.547E+02 -.369E+01   0.297E+02 -.128E+02 -.441E-01   -.876E-03 0.402E-04 0.140E-02
   0.549E+02 -.463E+02 -.187E+01   -.842E+02 0.591E+02 0.835E+00   0.293E+02 -.128E+02 0.104E+01   -.503E-07 0.344E-03 -.603E-04
   0.541E+02 -.417E+02 0.572E+01   -.838E+02 0.542E+02 -.590E+01   0.298E+02 -.125E+02 0.187E+00   0.627E-04 -.304E-04 -.128E-02
   -.554E+02 0.478E+02 -.520E+01   0.856E+02 -.598E+02 0.551E+01   -.302E+02 0.120E+02 -.313E+00   -.351E-03 -.839E-03 0.247E-03
   -.516E+02 0.418E+02 0.766E+00   0.809E+02 -.546E+02 -.274E-01   -.293E+02 0.128E+02 -.728E+00   -.295E-03 0.749E-03 -.935E-03
   -.535E+02 0.451E+02 0.254E+00   0.829E+02 -.578E+02 0.957E-01   -.295E+02 0.127E+02 -.353E+00   0.497E-04 0.799E-04 0.369E-03
   0.125E+02 0.678E+02 0.241E+01   -.836E+01 -.995E+02 -.257E+01   -.412E+01 0.317E+02 0.162E+00   0.445E-03 0.862E-03 -.173E-03
   0.108E+02 0.659E+02 -.537E+01   -.791E+01 -.979E+02 0.505E+01   -.291E+01 0.321E+02 0.322E+00   -.131E-03 -.267E-03 0.841E-03
   0.959E+01 0.678E+02 0.589E+01   -.557E+01 -.999E+02 -.594E+01   -.402E+01 0.320E+02 0.604E-01   0.114E-03 -.388E-03 -.673E-03
   -.208E+01 -.650E+02 -.551E+01   -.185E+01 0.972E+02 0.531E+01   0.393E+01 -.322E+02 0.193E+00   -.337E-03 -.958E-03 0.100E-02
   -.157E+02 -.683E+02 0.202E+01   0.124E+02 0.100E+03 -.152E+01   0.334E+01 -.318E+02 -.492E+00   0.120E-03 0.638E-03 -.127E-02
   -.936E+01 -.660E+02 0.118E+01   0.558E+01 0.979E+02 -.124E+01   0.378E+01 -.319E+02 0.620E-01   -.542E-03 -.555E-03 0.281E-03
   -.822E+02 0.113E+02 0.131E+02   0.110E+03 0.377E+01 -.154E+02   -.280E+02 -.150E+02 0.237E+01   0.175E-03 -.551E-03 -.264E-03
   -.921E+02 0.160E+02 -.351E+01   0.121E+03 -.180E+01 0.358E+01   -.291E+02 -.142E+02 -.650E-01   -.234E-04 0.721E-04 0.343E-03
   -.849E+02 0.124E+02 0.951E+01   0.113E+03 0.248E+01 -.104E+02   -.283E+02 -.149E+02 0.919E+00   0.417E-04 -.166E-03 -.332E-03
   0.898E+02 -.158E+02 -.173E+02   -.119E+03 0.150E+01 0.200E+02   0.287E+02 0.143E+02 -.269E+01   0.260E-03 0.791E-04 0.911E-03
   0.889E+02 -.116E+02 0.549E+01   -.118E+03 -.295E+01 -.643E+01   0.288E+02 0.146E+02 0.934E+00   0.164E-03 -.266E-03 -.500E-03
   0.861E+02 -.120E+02 -.755E+00   -.115E+03 -.292E+01 0.821E+00   0.284E+02 0.150E+02 -.624E-01   -.291E-05 0.596E-03 0.213E-03
   0.306E+02 -.813E+02 0.143E-01   -.578E+02 0.986E+02 -.452E+00   0.272E+02 -.174E+02 0.444E+00   -.666E-04 0.574E-04 0.490E-03
   0.364E+02 -.792E+02 -.205E+02   -.637E+02 0.961E+02 0.227E+02   0.273E+02 -.169E+02 -.219E+01   -.434E-03 -.543E-03 -.397E-05
   0.320E+02 -.800E+02 0.349E+01   -.590E+02 0.970E+02 -.353E+01   0.271E+02 -.170E+02 0.332E-01   0.505E-04 -.467E-04 -.104E-02
   -.357E+02 0.698E+02 0.108E+02   0.630E+02 -.858E+02 -.129E+02   -.273E+02 0.160E+02 0.208E+01   -.272E-03 -.456E-03 0.723E-03
   -.333E+02 0.824E+02 0.135E+02   0.604E+02 -.997E+02 -.156E+02   -.271E+02 0.174E+02 0.206E+01   0.325E-03 0.301E-03 -.364E-03
   -.335E+02 0.790E+02 0.751E+01   0.606E+02 -.960E+02 -.847E+01   -.271E+02 0.171E+02 0.959E+00   -.814E-03 -.546E-03 0.151E-03
   0.549E+02 0.733E+02 0.380E+01   -.563E+02 -.106E+03 -.463E+01   0.142E+01 0.324E+02 0.835E+00   0.307E-03 -.386E-03 0.111E-02
   0.507E+02 0.670E+02 -.153E+02   -.521E+02 -.990E+02 0.174E+02   0.134E+01 0.320E+02 -.211E+01   0.225E-04 0.177E-03 0.972E-03
   0.528E+02 0.675E+02 0.562E+01   -.540E+02 -.995E+02 -.595E+01   0.115E+01 0.320E+02 0.328E+00   -.707E-03 0.266E-03 -.158E-02
   -.405E+02 -.687E+02 -.460E+01   0.407E+02 0.101E+03 0.384E+01   -.191E+00 -.318E+02 0.758E+00   0.805E-03 0.192E-03 0.841E-03
   -.549E+02 -.698E+02 0.119E+02   0.565E+02 0.102E+03 -.138E+02   -.159E+01 -.322E+02 0.193E+01   -.140E-03 -.245E-03 -.881E-03
   -.517E+02 -.686E+02 0.516E+01   0.530E+02 0.101E+03 -.581E+01   -.128E+01 -.320E+02 0.641E+00   0.351E-03 -.369E-04 -.127E-03
   -.293E+01 -.319E+00 0.308E+02   0.467E+01 0.507E+00 -.627E+02   -.174E+01 -.191E+00 0.319E+02   0.963E-04 -.132E-03 0.782E-03
   0.688E+01 0.185E-02 -.667E+02   -.118E+02 -.653E+00 0.985E+02   0.493E+01 0.651E+00 -.318E+02   0.114E-02 0.348E-03 -.136E-02
   -.195E+00 -.422E-01 0.303E+02   0.456E+00 0.934E-01 -.630E+02   -.262E+00 -.517E-01 0.327E+02   0.311E-03 0.177E-03 -.417E-03
   -.439E+02 -.538E+01 0.361E+02   0.675E+02 0.744E+01 -.587E+02   -.237E+02 -.206E+01 0.225E+02   -.101E-02 -.612E-03 0.401E-02
   -.363E-01 0.355E+00 0.441E+02   0.293E+00 -.291E+00 -.766E+02   -.260E+00 -.642E-01 0.325E+02   0.218E-03 -.227E-03 0.807E-03
   0.122E+00 -.169E+00 0.320E+02   0.334E+00 0.258E+00 -.650E+02   -.455E+00 -.891E-01 0.330E+02   -.256E-03 0.207E-03 -.412E-03
   0.104E+03 0.486E+02 0.155E+01   -.103E+03 -.494E+02 -.158E+01   -.194E+01 0.809E+00 0.382E-01   0.544E-04 0.535E-04 0.164E-02
   0.107E+03 0.464E+02 -.251E+02   -.106E+03 -.474E+02 0.251E+02   -.187E+01 0.101E+01 -.691E-01   0.113E-03 -.322E-03 -.103E-03
   0.107E+03 0.498E+02 0.110E+02   -.105E+03 -.505E+02 -.109E+02   -.198E+01 0.633E+00 -.114E+00   -.149E-04 0.153E-03 -.213E-02
   -.872E+02 -.591E+02 0.665E+00   0.854E+02 0.588E+02 -.829E+00   0.186E+01 0.351E+00 0.171E+00   -.815E-04 0.148E-03 0.173E-02
   -.112E+03 -.490E+02 0.210E+02   0.110E+03 0.500E+02 -.207E+02   0.191E+01 -.999E+00 -.270E+00   0.315E-03 -.728E-04 -.150E-02
   -.106E+03 -.506E+02 0.911E+01   0.104E+03 0.512E+02 -.900E+01   0.196E+01 -.680E+00 -.113E+00   -.140E-03 -.334E-03 -.125E-03
   -.971E+02 0.682E+02 0.884E+01   0.968E+02 -.662E+02 -.870E+01   0.288E+00 -.196E+01 -.129E+00   0.106E-03 -.140E-03 0.152E-02
   -.862E+02 0.684E+02 -.242E+02   0.862E+02 -.662E+02 0.244E+02   -.181E-01 -.218E+01 -.199E+00   0.640E-03 0.165E-04 0.194E-03
   -.966E+02 0.675E+02 0.109E+02   0.961E+02 -.655E+02 -.108E+02   0.467E+00 -.203E+01 -.894E-01   0.128E-03 0.188E-03 -.188E-02
   0.890E+02 -.688E+02 0.270E+01   -.880E+02 0.667E+02 -.241E+01   -.932E+00 0.211E+01 -.283E+00   -.782E-04 0.909E-04 0.196E-02
   0.102E+03 -.667E+02 0.207E+02   -.102E+03 0.646E+02 -.204E+02   -.956E-01 0.213E+01 -.275E+00   -.119E-03 -.263E-03 -.161E-02
   0.914E+02 -.697E+02 0.654E+01   -.912E+02 0.676E+02 -.647E+01   -.251E+00 0.209E+01 -.619E-01   0.216E-03 0.211E-03 -.256E-04
   -.143E+02 -.117E+03 0.599E+01   0.127E+02 0.116E+03 -.583E+01   0.164E+01 0.126E+01 -.154E+00   -.171E-03 0.700E-04 0.154E-02
   -.137E+02 -.113E+03 -.266E+02   0.118E+02 0.112E+03 0.269E+02   0.182E+01 0.917E+00 -.248E+00   -.257E-03 0.256E-03 0.383E-03
   -.109E+02 -.117E+03 0.128E+02   0.932E+01 0.116E+03 -.126E+02   0.153E+01 0.139E+01 -.185E+00   0.230E-03 -.179E-03 -.229E-02
   0.575E+01 0.107E+03 -.128E+01   -.443E+01 -.106E+03 0.860E+00   -.132E+01 -.170E+01 0.424E+00   0.517E-03 -.711E-04 0.178E-02
   0.133E+02 0.120E+03 0.197E+02   -.114E+02 -.119E+03 -.195E+02   -.186E+01 -.113E+01 -.165E+00   0.318E-04 -.288E-04 -.134E-02
   0.123E+02 0.118E+03 0.716E+01   -.107E+02 -.117E+03 -.716E+01   -.164E+01 -.135E+01 0.186E-02   -.130E-03 0.221E-03 -.386E-03
   -.997E+01 -.814E+01 -.609E+02   0.974E+01 0.821E+01 0.611E+02   0.235E+00 -.686E-01 -.236E+00   -.105E-03 0.185E-03 0.145E-02
   -.698E-01 -.211E+01 -.365E+02   0.175E-01 0.205E+01 0.370E+02   0.494E-01 0.555E-01 -.470E+00   -.176E-03 0.104E-03 -.210E-02
   0.144E+01 -.376E+01 -.492E+02   -.142E+01 0.367E+01 0.494E+02   -.121E-01 0.957E-01 -.201E+00   -.630E-05 -.176E-03 0.125E-02
   0.224E+01 0.791E+01 0.321E+02   -.214E+01 -.789E+01 -.325E+02   -.877E-01 -.169E-01 0.436E+00   -.417E-03 0.131E-03 0.157E-02
   -.123E+01 0.579E+00 0.632E+02   0.121E+01 -.533E+00 -.633E+02   0.247E-01 -.415E-01 0.964E-01   0.814E-04 -.201E-03 -.239E-02
   0.180E+01 0.792E+01 0.536E+02   -.182E+01 -.787E+01 -.537E+02   0.866E-02 -.432E-01 0.104E+00   -.124E-03 -.220E-03 0.947E-03
   0.264E+01 0.454E+01 -.510E+02   -.262E+01 -.475E+01 0.513E+02   -.206E-01 0.200E+00 -.329E+00   -.305E-03 0.851E-03 0.158E-02
   -.723E+01 -.827E+01 -.529E+02   0.706E+01 0.819E+01 0.529E+02   0.173E+00 0.794E-01 -.279E-01   -.167E-03 -.367E-03 -.798E-03
   0.276E+00 -.135E+01 -.493E+02   -.275E+00 0.130E+01 0.494E+02   0.298E-02 0.481E-01 -.480E-01   -.825E-04 0.141E-04 -.108E-02
   0.154E+02 0.493E+01 0.464E+02   -.150E+02 -.473E+01 -.467E+02   -.438E+00 -.206E+00 0.297E+00   0.412E-03 0.160E-03 0.193E-02
   -.224E+01 0.183E+01 0.470E+02   0.214E+01 -.179E+01 -.470E+02   0.890E-01 -.382E-01 -.570E-02   -.511E-04 0.180E-04 -.672E-03
   0.485E+00 0.108E+01 0.541E+02   -.472E+00 -.107E+01 -.544E+02   -.823E-02 -.567E-02 0.298E+00   -.154E-03 -.500E-05 -.158E-02
   0.101E+02 0.386E+02 0.198E+01   -.113E+02 -.379E+02 -.185E+01   0.116E+01 -.659E+00 -.128E+00   0.161E-04 -.207E-03 0.372E-03
   0.865E+01 0.424E+02 -.410E+01   -.952E+01 -.416E+02 0.407E+01   0.868E+00 -.737E+00 0.240E-01   -.357E-04 0.103E-03 0.100E-03
   0.105E+02 0.413E+02 0.580E+01   -.115E+02 -.406E+02 -.571E+01   0.104E+01 -.624E+00 -.818E-01   0.267E-04 0.681E-04 -.756E-03
   -.589E+01 -.359E+02 -.858E+01   0.659E+01 0.356E+02 0.812E+01   -.708E+00 0.332E+00 0.446E+00   0.285E-04 -.247E-03 0.738E-03
   -.100E+02 -.406E+02 0.377E+01   0.111E+02 0.398E+02 -.353E+01   -.106E+01 0.818E+00 -.235E+00   0.197E-04 -.433E-05 -.717E-03
   -.861E+01 -.411E+02 0.138E+01   0.968E+01 0.403E+02 -.120E+01   -.107E+01 0.764E+00 -.192E+00   -.723E-04 0.136E-03 0.678E-04
   -.417E+02 -.139E+02 0.140E+01   0.415E+02 0.128E+02 -.125E+01   0.138E+00 0.113E+01 -.157E+00   -.750E-05 0.120E-04 0.667E-03
   -.374E+02 -.113E+02 -.104E+02   0.373E+02 0.992E+01 0.101E+02   0.106E+00 0.136E+01 0.238E+00   0.617E-04 0.693E-05 0.145E-03
   -.407E+02 -.119E+02 0.486E+01   0.407E+02 0.106E+02 -.473E+01   0.648E-02 0.123E+01 -.119E+00   -.207E-04 -.102E-03 -.820E-03
   0.343E+02 0.104E+02 0.605E+00   -.344E+02 -.901E+01 -.429E+00   0.140E+00 -.140E+01 -.184E+00   -.147E-03 -.520E-04 0.658E-03
   0.401E+02 0.133E+02 0.579E+01   -.399E+02 -.119E+02 -.554E+01   -.170E+00 -.133E+01 -.246E+00   -.230E-05 0.218E-03 -.525E-03
   0.394E+02 0.112E+02 0.400E+01   -.392E+02 -.991E+01 -.383E+01   -.106E+00 -.132E+01 -.166E+00   -.140E-03 -.613E-04 -.380E-04
   0.318E+02 -.300E+02 0.390E+01   -.308E+02 0.304E+02 -.381E+01   -.975E+00 -.342E+00 -.950E-01   0.129E-03 -.109E-03 0.810E-03
   0.312E+02 -.263E+02 -.861E+01   -.298E+02 0.268E+02 0.854E+01   -.134E+01 -.519E+00 0.724E-01   0.645E-04 0.484E-04 0.281E-03
   0.307E+02 -.293E+02 0.557E+01   -.296E+02 0.299E+02 -.536E+01   -.111E+01 -.612E+00 -.201E+00   -.160E-03 0.414E-04 -.942E-03
   -.279E+02 0.316E+02 -.260E+01   0.268E+02 -.323E+02 0.276E+01   0.108E+01 0.682E+00 -.165E+00   -.862E-04 -.184E-03 0.556E-03
   -.302E+02 0.269E+02 0.457E+01   0.289E+02 -.274E+02 -.444E+01   0.124E+01 0.512E+00 -.123E+00   0.178E-03 -.187E-04 -.659E-03
   -.311E+02 0.289E+02 0.300E+01   0.298E+02 -.294E+02 -.289E+01   0.123E+01 0.544E+00 -.102E+00   0.126E-03 -.179E-04 -.653E-04
   0.357E+02 0.546E+00 -.487E+02   -.414E+02 -.107E+01 0.538E+02   0.564E+01 0.520E+00 -.519E+01   0.113E-03 -.211E-04 0.267E-03
   0.425E+00 0.171E+00 -.708E+02   -.485E+00 -.192E+00 0.786E+02   0.571E-01 0.183E-01 -.789E+01   0.281E-04 -.115E-04 -.240E-03
   0.929E+00 0.149E+00 -.755E+02   -.103E+01 -.164E+00 0.834E+02   0.102E+00 0.187E-01 -.786E+01   0.593E-05 -.319E-05 0.130E-03
   0.226E+01 0.101E+00 -.726E+02   -.265E+01 -.137E+00 0.804E+02   0.390E+00 0.320E-01 -.779E+01   0.206E-05 -.112E-04 0.180E-03
   -.103E+02 -.134E+01 0.633E+02   0.115E+02 0.148E+01 -.709E+02   -.122E+01 -.148E+00 0.762E+01   -.322E-04 0.149E-04 0.956E-04
   0.386E+00 0.833E-01 -.747E+02   -.434E+00 -.951E-01 0.826E+02   0.510E-01 0.115E-01 -.786E+01   -.857E-05 0.197E-04 -.172E-03
 -----------------------------------------------------------------------------------------------
   0.157E+02 0.638E-01 -.898E+02   -.933E-13 0.866E-13 -.284E-12   -.157E+02 -.688E-01 0.898E+02   0.213E-02 -.333E-02 0.745E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75358      0.63050      0.49455         0.005682     -0.012686     -0.011915
      2.91834      0.73972      7.34577        -0.008338     -0.001941      0.013984
      2.83296      0.67255     14.27905        -0.007439     -0.001639      0.014368
      2.05941      7.63509      6.32745         0.008530      0.001848      0.000784
      1.86281      7.53625     13.32690        -0.004968     -0.009964     -0.018733
      1.90527      7.56131     20.21504        -0.002044      0.004159      0.001924
      7.54219      2.14276      0.44248        -0.001581      0.003235      0.006235
      7.46583      2.21036      7.30757         0.001957      0.003146     -0.016759
      7.53865      2.13451     14.26658        -0.000932      0.005878      0.006025
     -2.69869      6.10470      6.42165        -0.004760     -0.004375     -0.006241
     -2.64941      6.07107     13.33713        -0.002262     -0.001936      0.009204
     -2.70179      6.10877     20.22729         0.008116     -0.001129     -0.008146
      3.95269      5.44922      0.42087         0.017073     -0.000843      0.010303
      3.95971      5.33234      7.29801        -0.004782      0.004423     -0.013498
      3.95382      5.45546     14.25854        -0.007519     -0.006283      0.005170
      0.83495      2.88531      6.42755         0.000965      0.002105     -0.003779
      0.83298      2.94440     13.34786         0.007229      0.002312      0.004559
      0.81191      2.87323     20.23408        -0.003371     -0.002366      0.000594
      1.82656      7.52919      3.83614        -0.004818      0.007905      0.002288
      1.95365      7.59319     10.82520        -0.008026     -0.004791      0.023605
      1.90585      7.57248     17.71330         0.000312      0.003217     -0.004600
      2.95166      0.72784      2.99308        -0.002483     -0.000702      0.013609
      2.90465      0.71799      9.85256         0.007890     -0.007715     -0.013582
      2.91906      0.72764     16.78214         0.005401     -0.006147     -0.010297
     -2.81518      6.21501      3.92457        -0.002231     -0.006945      0.009354
     -2.79946      6.18921     10.84438         0.001119     -0.000600      0.007031
     -2.76761      6.16948     17.72492         0.002350     -0.002417      0.009275
      7.45813      2.15032      2.94178         0.004783      0.005018     -0.010723
      7.60978      2.06982      9.80637         0.001977      0.007413      0.014189
      7.49330      2.13320     16.76918         0.000215     -0.004799     -0.001681
      0.85087      2.76698      3.92772         0.003595     -0.007346      0.009960
      0.84608      2.74298     10.85667         0.005745      0.005528      0.007549
      0.83788      2.78846     17.73233        -0.001566      0.000544      0.012737
      3.94833      5.35309      2.91921         0.008335      0.002721     -0.012812
      3.93899      5.56062      9.79046        -0.009360     -0.012581      0.002836
      3.94898      5.41765     16.76071        -0.000685      0.004377      0.007639
     -0.83866      4.03302      1.72195        -0.004120     -0.006219     -0.004809
     -0.84577      4.04415      8.61185        -0.002566     -0.008800      0.007359
     -0.84901      4.03464     15.53225         0.008788      0.005113      0.001381
      5.63858      4.24230      5.12851         0.004851      0.004632     -0.003162
      5.62265      4.24183     12.05188         0.003651      0.007174      0.003123
      5.62520      4.24353     18.95126         0.014254      0.003725     -0.003185
      1.71281      5.50047      1.66369        -0.021943      0.019383     -0.003326
      1.71376      5.54441      8.54306         0.004784     -0.003868      0.002567
      1.71136      5.51589     15.50412         0.007412     -0.006065      0.004739
      3.08623      2.78688      5.17258         0.002376      0.004005     -0.002775
      3.07691      2.74411     12.09664        -0.024888      0.008447      0.008811
      3.06339      2.73592     18.99539        -0.003871      0.001228     -0.002652
     -0.85652      6.98822      1.70973        -0.005010      0.021890     -0.005679
     -0.87667      6.98974      8.59630        -0.001641     -0.001202      0.003466
     -0.85221      6.99257     15.52325         0.002645     -0.006116      0.006933
      5.67378      1.29454      5.11881         0.001864     -0.020887     -0.003313
      5.66061      1.28100     12.06985         0.000082      0.005102      0.001501
      5.64234      1.28044     18.96858        -0.000403     -0.016003      0.000240
      5.00143      1.03768      1.59152         0.002872     -0.019994      0.002930
      5.07140      1.00228      8.60794        -0.013163      0.006174      0.001323
      5.02875      1.03338     15.47065        -0.007599     -0.001720     -0.004964
     -0.21957      7.26611      5.25396         0.016214      0.018711     -0.004725
     -0.24938      7.25110     12.00858         0.004887     -0.013517     -0.003603
     -0.25029      7.24185     18.96889        -0.000069      0.015934      0.003138
      6.15171      3.85625      1.65869         0.000711      0.000429      0.006495
      6.15229      3.82013      8.70537         0.006115      0.012228      0.005769
      6.14734      3.83048     15.50746         0.008125      0.001088     -0.002323
     -1.36178      4.48771      5.05524        -0.002631     -0.004621     -0.000314
     -1.36832      4.42432     11.95687        -0.009702      0.002184     -0.006180
     -1.37024      4.43986     18.91678        -0.003430     -0.000281      0.000183
      3.14786      3.37785      1.61684         0.013500     -0.009671      0.005653
      3.15339      3.41945      8.69176         0.000607      0.003404      0.006497
      3.16633      3.40333     15.49118        -0.006512      0.007478     -0.004023
      1.60209      4.86864      5.10646         0.000540      0.013840      0.001637
      1.64345      4.86980     11.97067         0.006107     -0.013015     -0.002180
      1.62124      4.85976     18.93932         0.002092     -0.004558     -0.007224
      4.74755      8.26855      1.96873         0.001737     -0.002580     -0.000889
      0.05946      0.00102      8.32595         0.002262     -0.000216     -0.006687
      0.00593     -0.00033     15.73792        -0.001234     -0.000272     -0.002375
      4.68036      8.26654      5.29504        -0.022619     -0.002705     -0.002264
      0.01051      0.00218     12.44414        -0.002900     -0.000010     -0.007520
      4.77375      8.27037     19.18833         0.000790      0.000883      0.001769
      1.17487      2.06019      1.69223         0.004393      0.001599      0.008032
      1.20464      2.06279      8.63736        -0.000315     -0.004364      0.004573
      1.20397      2.07811     15.50845        -0.000451      0.001392     -0.009292
      3.60963      6.06413      5.07856        -0.004692     -0.011537      0.007930
      3.60563      6.23076     12.04201         0.002516      0.001253     -0.010275
      3.57627      6.19819     18.94280        -0.001648     -0.001536     -0.004016
      7.14424      0.01300      1.66491         0.000062     -0.003437      0.005451
      2.46187      8.26179      8.61193        -0.006998      0.002363     -0.002882
      2.38188      8.27085     15.49864        -0.003872      0.000713     -0.002218
      2.34998      0.00874      5.17937        -0.001963      0.002990      0.005956
     -2.40724      8.27044     12.05628        -0.000768      0.002330     -0.005150
      2.39076      0.00170     18.96584         0.003190      0.004061      0.004436
     -3.59163      6.22126      1.67410         0.002645      0.002179      0.008216
     -3.57939      6.19998      8.62332        -0.001272      0.004400      0.003642
     -3.57135      6.19444     15.50043         0.001505     -0.001947     -0.010252
     -1.20824      2.15657      5.10554         0.000076      0.006579      0.007516
     -1.16696      2.04742     12.05237        -0.001510     -0.000624     -0.009803
     -1.19469      2.07587     18.95333        -0.004065     -0.000405     -0.001609
     -0.03639      5.48180      6.87600         0.004032     -0.000740      0.006938
     -0.00529      5.50096     13.77371        -0.003110     -0.004129     -0.003590
     -0.01729      5.49440     20.69670         0.008722      0.001198      0.005308
      4.80630      2.76324      6.88060         0.004049      0.000607      0.011566
      4.79668      2.76970     13.77524         0.003573      0.003936     -0.011958
      4.80314      2.78513     20.65987        -0.005814      0.004287      0.008331
      4.76713      2.73249      3.40159        -0.003421     -0.007804      0.003891
      4.75868      2.70750     10.36257         0.004190      0.002928     -0.004599
      4.76443      2.74165     17.23910         0.003571      0.001459     -0.003813
      0.05067      5.59142      3.39900         0.005086     -0.009751      0.006041
      0.02469      5.54012     10.29227        -0.003718      0.004397     -0.009740
      0.01522      5.52903     17.21823         0.004312      0.002502     -0.010121
      3.65790      0.24476      1.69612        -0.002210      0.019868     -0.000536
      3.69931      0.25392      8.59806        -0.004502      0.004183      0.000763
      3.67684      0.24939     15.51260        -0.002646      0.003964      0.000212
      1.13653      8.03595      5.13610        -0.013485     -0.007094     -0.010982
      1.10988      8.01906     12.05953        -0.007184      0.022126      0.008143
      1.10435      8.02105     18.96823         0.003950     -0.000569     -0.006203
      7.50059      3.06998      1.69051        -0.002518     -0.003599     -0.001637
      7.51169      3.05471      8.60996        -0.007811     -0.004723     -0.002288
      7.50425      3.05412     15.51935        -0.009522     -0.000386      0.007132
     -2.72903      5.24151      5.13151         0.002990      0.005122     -0.007225
     -2.71652      5.20882     12.04741        -0.002713     -0.006310     -0.004715
     -2.72361      5.22066     18.95403        -0.001472      0.001289      0.005084
      3.15417      4.93802      1.65112        -0.011010      0.001532     -0.004917
      3.15878      4.97732      8.58130         0.015616     -0.003260     -0.002970
      3.16000      4.96666     15.50233         0.014182     -0.006125      0.006325
      1.62703      3.30584      5.16047        -0.000215     -0.004598     -0.002383
      1.63396      3.31096     12.06873         0.000476     -0.001778      0.003838
      1.61779      3.29749     18.97621         0.009082     -0.003854      0.001745
      3.95984      8.20015      5.96150         0.012303     -0.001920     -0.039629
      0.00310     -0.00009     13.42254        -0.003335     -0.002758     -0.014916
      4.76066      8.26786     20.16640         0.000322      0.003777      0.005884
      4.69738      8.26441      2.94929         0.002503     -0.003277     -0.001768
      0.21218      0.01995      7.35558        -0.000918     -0.003642      0.015126
      4.77520      8.27062     16.71643         0.002742     -0.000225     -0.004389
 -----------------------------------------------------------------------------------
    total drift:                                0.005185     -0.008372      0.006730


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61234317 eV

  energy  without entropy=     -934.61234317  energy(sigma->0) =     -934.61234317
 
 d Force = 0.4152088E-03[-0.156E-04, 0.846E-03]  d Energy = 0.4134819E-03 0.173E-05
 d Force =-0.6493643E+00[-0.657E+00,-0.642E+00]  d Ewald  =-0.6493659E+00 0.153E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.61905      0.66935     -0.44636
      0.66935    -43.48471     -0.21093
     -0.44636     -0.21093    -45.95409
  FORCES: max atom, RMS     0.041539    0.012809
  FORCE total and by dimension    0.147161    0.039629
  Stress total and by dimension   79.193788   47.619051


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


    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   :      61344.35 KBytes
  max/ min on nodes  :       5748.22       4787.55

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   12.69: real time   12.75


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.84: real time    1.84
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.92: real time    1.93

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) :-0.1672599E-03  (-0.3407053E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8606281 magnetization 

 Broyden mixing:
  rms(total) = 0.58877E-02    rms(broyden)= 0.58710E-02
  rms(prec ) = 0.59638E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43550288
  -Hartree energ DENC   =    -17285.62162458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59456117
  PAW double counting   =    101720.79133261  -101717.05056759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53811173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61251063 eV

  energy without entropy =     -934.61251063  energy(sigma->0) =     -934.61251063


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




----------------------------------------- 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    0.73: 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  :  4176
 total energy-change (2. order) :-0.8788863E-04  (-0.1044921E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8604761 magnetization 

 Broyden mixing:
  rms(total) = 0.20509E-02    rms(broyden)= 0.20445E-02
  rms(prec ) = 0.21412E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0763
  1.0763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43550288
  -Hartree energ DENC   =    -17285.70056220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60013061
  PAW double counting   =    101729.04265052  -101725.30288483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.46383212
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61259851 eV

  energy without entropy =     -934.61259851  energy(sigma->0) =     -934.61259851


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




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


    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    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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  4918
 total energy-change (2. order) : 0.9018302E-05  (-0.3356516E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8605707 magnetization 

 Broyden mixing:
  rms(total) = 0.11644E-02    rms(broyden)= 0.11634E-02
  rms(prec ) = 0.12165E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5960
  1.0216  2.1704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43550288
  -Hartree energ DENC   =    -17285.71394864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60067854
  PAW double counting   =    101731.06445194  -101727.32658196
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.44908888
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61258950 eV

  energy without entropy =     -934.61258950  energy(sigma->0) =     -934.61258950


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




----------------------------------------- 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    0.67: real time    0.68
    ORTHCH:  cpu 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    1.22: real time    1.22

 eigenvalue-minimisations  :  3751
 total energy-change (2. order) : 0.1422362E-05  (-0.1715541E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8608060 magnetization 

 Broyden mixing:
  rms(total) = 0.33961E-03    rms(broyden)= 0.33905E-03
  rms(prec ) = 0.35645E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4220
  2.2280  1.0190  1.0190

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43550288
  -Hartree energ DENC   =    -17285.71375016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60028673
  PAW double counting   =    101733.51211178  -101729.77654083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.44659510
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61258807 eV

  energy without entropy =     -934.61258807  energy(sigma->0) =     -934.61258807


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




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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.45: 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    0.95

 eigenvalue-minimisations  :  2449
 total energy-change (2. order) : 0.5425245E-06  (-0.9671155E-07)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8608060 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43550288
  -Hartree energ DENC   =    -17285.71743535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60063182
  PAW double counting   =    101733.98427880  -101730.24909189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.44287042
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61258753 eV

  energy without entropy =     -934.61258753  energy(sigma->0) =     -934.61258753


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




 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 -71.4957       2 -71.4826       3 -71.4798       4 -71.5760       5 -71.4638
       6 -71.4807       7 -71.5248       8 -71.4615       9 -71.4855      10 -71.5369
      11 -71.4543      12 -71.4766      13 -71.5377      14 -71.4694      15 -71.4873
      16 -71.5145      17 -71.4735      18 -71.4768      19 -71.5012      20 -71.5081
      21 -71.5147      22 -71.4801      23 -71.4926      24 -71.4670      25 -71.5708
      26 -71.4983      27 -71.5051      28 -71.5122      29 -71.4939      30 -71.4645
      31 -71.5397      32 -71.4988      33 -71.4965      34 -71.5454      35 -71.4690
      36 -71.4581      37 -71.7181      38 -71.7330      39 -71.6918      40 -71.7776
      41 -71.7126      42 -71.7346      43 -71.7346      44 -71.7284      45 -71.6956
      46 -71.7439      47 -71.7284      48 -71.7293      49 -71.7371      50 -71.7208
      51 -71.6943      52 -71.6871      53 -71.7375      54 -71.7326      55 -71.7149
      56 -71.6915      57 -71.6909      58 -71.6902      59 -71.6972      60 -71.7116
      61 -71.7093      62 -71.6934      63 -71.6898      64 -71.8082      65 -71.6843
      66 -71.7115      67 -71.7057      68 -71.6881      69 -71.6901      70 -71.7653
      71 -71.6945      72 -71.7055      73 -71.1132      74 -71.0034      75 -71.1956
      76 -71.2677      77 -71.0753      78 -71.2127      79 -44.6254      80 -44.5761
      81 -44.6046      82 -44.7282      83 -44.6095      84 -44.5992      85 -44.6024
      86 -44.6525      87 -44.6110      88 -44.8422      89 -44.6045      90 -44.6223
      91 -44.6467      92 -44.5477      93 -44.6032      94 -44.6345      95 -44.6024
      96 -44.6026      97 -44.8522      98 -44.9305      99 -44.9154     100 -44.9341
     101 -44.8056     102 -44.7999     103 -44.9270     104 -44.8611     105 -44.8895
     106 -44.8350     107 -44.8603     108 -44.8243     109 -86.5576     110 -86.5457
     111 -86.5294     112 -86.5710     113 -86.5460     114 -86.5565     115 -86.5590
     116 -86.5431     117 -86.5289     118 -86.6162     119 -86.5356     120 -86.5528
     121 -86.5719     122 -86.5383     123 -86.5289     124 -86.5828     125 -86.5445
     126 -86.5502     127 -36.0980     128 -35.7393     129 -35.9531     130 -35.6873
     131 -35.6214     132 -35.9177
 
 
 
 E-fermi :   2.0687     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0468      2.00000
      2     -36.0385      2.00000
      3     -36.0333      2.00000
      4     -36.0286      2.00000
      5     -36.0045      2.00000
      6     -35.9855      2.00000
      7     -35.9817      2.00000
      8     -35.9695      2.00000
      9     -35.9536      2.00000
     10     -35.9523      2.00000
     11     -35.9432      2.00000
     12     -35.9258      2.00000
     13     -35.9233      2.00000
     14     -35.8567      2.00000
     15     -35.7725      2.00000
     16     -35.7691      2.00000
     17     -35.7664      2.00000
     18     -35.7487      2.00000
     19     -35.7461      2.00000
     20     -35.7361      2.00000
     21     -35.7316      2.00000
     22     -35.7300      2.00000
     23     -35.7294      2.00000
     24     -35.7280      2.00000
     25     -35.7273      2.00000
     26     -35.7265      2.00000
     27     -35.7251      2.00000
     28     -35.7243      2.00000
     29     -35.7014      2.00000
     30     -35.6745      2.00000
     31     -18.3382      2.00000
     32     -18.3100      2.00000
     33     -18.3023      2.00000
     34     -18.2938      2.00000
     35     -18.2725      2.00000
     36     -18.2605      2.00000
     37     -18.2541      2.00000
     38     -18.2490      2.00000
     39     -18.2421      2.00000
     40     -18.2237      2.00000
     41     -18.2189      2.00000
     42     -18.1768      2.00000
     43     -18.1672      2.00000
     44     -18.1581      2.00000
     45     -18.1546      2.00000
     46     -18.1427      2.00000
     47     -18.0719      2.00000
     48     -18.0642      2.00000
     49     -17.5649      2.00000
     50     -17.4488      2.00000
     51     -17.4465      2.00000
     52     -17.3298      2.00000
     53     -17.2897      2.00000
     54     -17.2733      2.00000
     55     -17.2523      2.00000
     56     -17.2491      2.00000
     57     -17.2365      2.00000
     58     -17.2329      2.00000
     59     -17.2251      2.00000
     60     -17.2226      2.00000
     61     -17.2187      2.00000
     62     -17.1997      2.00000
     63     -17.1903      2.00000
     64     -17.1819      2.00000
     65     -17.1809      2.00000
     66     -17.1633      2.00000
     67     -17.1606      2.00000
     68     -17.1526      2.00000
     69     -17.1326      2.00000
     70     -17.1225      2.00000
     71     -17.1149      2.00000
     72     -17.1109      2.00000
     73     -17.0957      2.00000
     74     -17.0889      2.00000
     75     -17.0841      2.00000
     76     -17.0798      2.00000
     77     -17.0762      2.00000
     78     -17.0725      2.00000
     79     -17.0653      2.00000
     80     -17.0560      2.00000
     81     -17.0537      2.00000
     82     -17.0495      2.00000
     83     -17.0408      2.00000
     84     -17.0390      2.00000
     85     -17.0380      2.00000
     86     -17.0338      2.00000
     87     -17.0261      2.00000
     88     -17.0056      2.00000
     89     -16.9953      2.00000
     90     -16.9815      2.00000
     91     -16.9748      2.00000
     92     -16.9617      2.00000
     93     -16.9604      2.00000
     94     -16.9539      2.00000
     95     -16.9361      2.00000
     96     -16.9149      2.00000
     97     -16.9001      2.00000
     98     -16.8969      2.00000
     99     -16.8934      2.00000
    100     -16.8904      2.00000
    101     -16.8898      2.00000
    102     -16.8871      2.00000
    103     -16.8775      2.00000
    104     -16.8758      2.00000
    105     -16.8714      2.00000
    106     -16.8689      2.00000
    107     -16.8669      2.00000
    108     -16.8585      2.00000
    109     -16.8575      2.00000
    110     -16.8530      2.00000
    111     -16.8466      2.00000
    112     -16.8376      2.00000
    113     -16.8361      2.00000
    114     -16.8337      2.00000
    115     -16.8240      2.00000
    116     -16.8090      2.00000
    117     -16.8016      2.00000
    118     -16.7968      2.00000
    119     -16.7934      2.00000
    120     -16.7840      2.00000
    121     -16.7744      2.00000
    122     -16.7424      2.00000
    123     -16.7302      2.00000
    124     -16.7059      2.00000
    125     -16.6980      2.00000
    126     -16.6938      2.00000
    127     -16.6870      2.00000
    128     -16.6832      2.00000
    129     -16.6818      2.00000
    130     -16.6733      2.00000
    131     -16.6441      2.00000
    132     -16.6412      2.00000
    133     -16.6361      2.00000
    134     -16.6267      2.00000
    135     -16.6109      2.00000
    136     -16.6038      2.00000
    137     -16.6000      2.00000
    138     -16.5936      2.00000
    139     -15.5901      2.00000
    140     -15.4544      2.00000
    141     -15.4435      2.00000
    142     -15.4385      2.00000
    143     -15.4243      2.00000
    144     -15.3937      2.00000
    145     -15.3835      2.00000
    146     -15.3797      2.00000
    147     -15.3761      2.00000
    148     -15.3710      2.00000
    149     -15.3613      2.00000
    150     -15.3450      2.00000
    151     -15.3262      2.00000
    152     -15.3229      2.00000
    153     -15.3144      2.00000
    154     -15.3069      2.00000
    155     -15.2753      2.00000
    156     -15.2524      2.00000
    157     -15.2435      2.00000
    158     -15.2335      2.00000
    159     -15.2295      2.00000
    160     -15.2259      2.00000
    161     -15.2074      2.00000
    162     -15.2061      2.00000
    163     -15.2007      2.00000
    164     -15.1960      2.00000
    165     -15.1892      2.00000
    166     -15.1851      2.00000
    167     -15.1841      2.00000
    168     -15.1775      2.00000
    169     -15.1724      2.00000
    170     -15.1691      2.00000
    171     -15.1637      2.00000
    172     -15.1555      2.00000
    173     -15.1459      2.00000
    174     -15.1414      2.00000
    175     -15.1283      2.00000
    176     -15.0984      2.00000
    177     -15.0955      2.00000
    178     -15.0910      2.00000
    179     -15.0897      2.00000
    180     -15.0858      2.00000
    181     -15.0801      2.00000
    182     -15.0586      2.00000
    183     -15.0562      2.00000
    184     -15.0470      2.00000
    185     -15.0431      2.00000
    186     -15.0383      2.00000
    187     -15.0315      2.00000
    188     -15.0131      2.00000
    189     -15.0097      2.00000
    190     -14.9574      2.00000
    191     -14.9480      2.00000
    192     -14.9351      2.00000
    193     -14.9088      2.00000
    194     -14.8086      2.00000
    195     -14.7549      2.00000
    196     -14.6678      2.00000
    197     -14.6454      2.00000
    198     -14.5197      2.00000
    199      -5.3328      2.00000
    200      -5.1884      2.00000
    201      -5.1787      2.00000
    202      -5.0061      2.00000
    203      -5.0041      2.00000
    204      -4.9392      2.00000
    205      -4.9306      2.00000
    206      -4.9226      2.00000
    207      -4.9128      2.00000
    208      -4.9060      2.00000
    209      -4.8954      2.00000
    210      -4.8588      2.00000
    211      -4.8480      2.00000
    212      -4.8300      2.00000
    213      -4.8276      2.00000
    214      -4.8240      2.00000
    215      -4.8144      2.00000
    216      -4.8110      2.00000
    217      -3.2036      2.00000
    218      -3.1352      2.00000
    219      -3.0843      2.00000
    220      -3.0741      2.00000
    221      -3.0420      2.00000
    222      -3.0296      2.00000
    223      -3.0248      2.00000
    224      -3.0184      2.00000
    225      -3.0107      2.00000
    226      -2.9979      2.00000
    227      -2.9921      2.00000
    228      -2.9874      2.00000
    229      -2.9793      2.00000
    230      -2.9772      2.00000
    231      -2.9598      2.00000
    232      -2.9336      2.00000
    233      -2.9281      2.00000
    234      -2.9250      2.00000
    235      -2.8740      2.00000
    236      -2.8562      2.00000
    237      -2.8004      2.00000
    238      -2.7847      2.00000
    239      -2.7769      2.00000
    240      -2.7539      2.00000
    241      -2.7505      2.00000
    242      -2.7205      2.00000
    243      -2.7051      2.00000
    244      -2.6569      2.00000
    245      -2.6544      2.00000
    246      -2.6430      2.00000
    247      -2.6395      2.00000
    248      -2.6254      2.00000
    249      -2.6064      2.00000
    250      -2.6013      2.00000
    251      -2.5765      2.00000
    252      -2.5681      2.00000
    253      -2.5558      2.00000
    254      -2.5480      2.00000
    255      -2.5446      2.00000
    256      -2.5425      2.00000
    257      -2.4960      2.00000
    258      -2.4803      2.00000
    259      -2.4788      2.00000
    260      -2.4714      2.00000
    261      -2.4615      2.00000
    262      -2.4574      2.00000
    263      -2.4416      2.00000
    264      -2.4333      2.00000
    265      -2.4294      2.00000
    266      -2.4214      2.00000
    267      -2.4101      2.00000
    268      -2.4083      2.00000
    269      -2.3872      2.00000
    270      -2.3583      2.00000
    271      -2.3397      2.00000
    272      -2.2985      2.00000
    273      -2.2774      2.00000
    274      -2.0887      2.00000
    275      -2.0023      2.00000
    276      -1.7884      2.00000
    277      -1.1168      2.00000
    278      -1.0973      2.00000
    279      -1.0702      2.00000
    280      -1.0589      2.00000
    281      -1.0513      2.00000
    282      -1.0178      2.00000
    283      -0.8939      2.00000
    284      -0.8748      2.00000
    285      -0.8697      2.00000
    286      -0.8618      2.00000
    287      -0.7952      2.00000
    288      -0.7888      2.00000
    289      -0.7482      2.00000
    290      -0.7427      2.00000
    291      -0.7199      2.00000
    292      -0.6964      2.00000
    293      -0.6913      2.00000
    294      -0.6875      2.00000
    295      -0.6803      2.00000
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    297      -0.6525      2.00000
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    453       8.7900      0.00000
    454       8.8481      0.00000
    455       8.8739      0.00000
    456       8.8786      0.00000
    457       8.8890      0.00000
    458       8.8969      0.00000
    459       8.9252      0.00000
    460       8.9403      0.00000
    461       8.9576      0.00000
    462       8.9699      0.00000
    463       8.9839      0.00000
    464       9.0028      0.00000
    465       9.0214      0.00000
    466       9.0643      0.00000
    467       9.0863      0.00000
    468       9.0943      0.00000
    469       9.1243      0.00000
    470       9.1381      0.00000
    471       9.1480      0.00000
    472       9.1667      0.00000
    473       9.1708      0.00000
    474       9.1810      0.00000
    475       9.2077      0.00000
    476       9.2245      0.00000
    477       9.2399      0.00000
    478       9.2483      0.00000
    479       9.2592      0.00000
    480       9.2812      0.00000
    481       9.2980      0.00000
    482       9.3067      0.00000
    483       9.3211      0.00000
    484       9.3363      0.00000
    485       9.3479      0.00000
    486       9.3559      0.00000
    487       9.3701      0.00000
    488       9.3762      0.00000
    489       9.3822      0.00000
    490       9.3915      0.00000
    491       9.4035      0.00000
    492       9.4131      0.00000
    493       9.4206      0.00000
    494       9.4303      0.00000
    495       9.4395      0.00000
    496       9.4433      0.00000
    497       9.4569      0.00000
    498       9.4670      0.00000
    499       9.4740      0.00000
    500       9.4850      0.00000
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    502       9.5125      0.00000
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    506       9.5778      0.00000
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    509       9.6463      0.00000
    510       9.6561      0.00000
    511       9.6769      0.00000
    512       9.6939      0.00000
    513       9.7099      0.00000
    514       9.7238      0.00000
    515       9.7370      0.00000
    516       9.7468      0.00000
    517       9.7554      0.00000
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    519       9.8144      0.00000
    520       9.8471      0.00000
    521       9.8584      0.00000
    522       9.8785      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0467      2.00000
      2     -36.0385      2.00000
      3     -36.0333      2.00000
      4     -36.0286      2.00000
      5     -36.0045      2.00000
      6     -35.9855      2.00000
      7     -35.9817      2.00000
      8     -35.9695      2.00000
      9     -35.9536      2.00000
     10     -35.9523      2.00000
     11     -35.9432      2.00000
     12     -35.9258      2.00000
     13     -35.9233      2.00000
     14     -35.8567      2.00000
     15     -35.7725      2.00000
     16     -35.7691      2.00000
     17     -35.7664      2.00000
     18     -35.7487      2.00000
     19     -35.7461      2.00000
     20     -35.7361      2.00000
     21     -35.7316      2.00000
     22     -35.7300      2.00000
     23     -35.7294      2.00000
     24     -35.7280      2.00000
     25     -35.7273      2.00000
     26     -35.7265      2.00000
     27     -35.7250      2.00000
     28     -35.7243      2.00000
     29     -35.7014      2.00000
     30     -35.6745      2.00000
     31     -18.3544      2.00000
     32     -18.3149      2.00000
     33     -18.2973      2.00000
     34     -18.2896      2.00000
     35     -18.2779      2.00000
     36     -18.2745      2.00000
     37     -18.2504      2.00000
     38     -18.2434      2.00000
     39     -18.2347      2.00000
     40     -18.2281      2.00000
     41     -18.2165      2.00000
     42     -18.2070      2.00000
     43     -18.1740      2.00000
     44     -18.1585      2.00000
     45     -18.1282      2.00000
     46     -18.1234      2.00000
     47     -18.1210      2.00000
     48     -18.0294      2.00000
     49     -17.4197      2.00000
     50     -17.4042      2.00000
     51     -17.3700      2.00000
     52     -17.3677      2.00000
     53     -17.3549      2.00000
     54     -17.3441      2.00000
     55     -17.2619      2.00000
     56     -17.2498      2.00000
     57     -17.2386      2.00000
     58     -17.2292      2.00000
     59     -17.2228      2.00000
     60     -17.2191      2.00000
     61     -17.2131      2.00000
     62     -17.2046      2.00000
     63     -17.1975      2.00000
     64     -17.1890      2.00000
     65     -17.1769      2.00000
     66     -17.1736      2.00000
     67     -17.1621      2.00000
     68     -17.1517      2.00000
     69     -17.1496      2.00000
     70     -17.1381      2.00000
     71     -17.1243      2.00000
     72     -17.1168      2.00000
     73     -17.1139      2.00000
     74     -17.1090      2.00000
     75     -17.1075      2.00000
     76     -17.0939      2.00000
     77     -17.0780      2.00000
     78     -17.0695      2.00000
     79     -17.0612      2.00000
     80     -17.0542      2.00000
     81     -17.0504      2.00000
     82     -17.0446      2.00000
     83     -17.0399      2.00000
     84     -17.0327      2.00000
     85     -17.0247      2.00000
     86     -17.0129      2.00000
     87     -17.0107      2.00000
     88     -16.9976      2.00000
     89     -16.9865      2.00000
     90     -16.9780      2.00000
     91     -16.9695      2.00000
     92     -16.9641      2.00000
     93     -16.9600      2.00000
     94     -16.9465      2.00000
     95     -16.9438      2.00000
     96     -16.9206      2.00000
     97     -16.9109      2.00000
     98     -16.9056      2.00000
     99     -16.9013      2.00000
    100     -16.8985      2.00000
    101     -16.8917      2.00000
    102     -16.8869      2.00000
    103     -16.8786      2.00000
    104     -16.8738      2.00000
    105     -16.8689      2.00000
    106     -16.8656      2.00000
    107     -16.8623      2.00000
    108     -16.8542      2.00000
    109     -16.8524      2.00000
    110     -16.8453      2.00000
    111     -16.8442      2.00000
    112     -16.8393      2.00000
    113     -16.8377      2.00000
    114     -16.8299      2.00000
    115     -16.8167      2.00000
    116     -16.8083      2.00000
    117     -16.7986      2.00000
    118     -16.7967      2.00000
    119     -16.7895      2.00000
    120     -16.7873      2.00000
    121     -16.7759      2.00000
    122     -16.7494      2.00000
    123     -16.7279      2.00000
    124     -16.7269      2.00000
    125     -16.7123      2.00000
    126     -16.7091      2.00000
    127     -16.6974      2.00000
    128     -16.6705      2.00000
    129     -16.6641      2.00000
    130     -16.6537      2.00000
    131     -16.6425      2.00000
    132     -16.6366      2.00000
    133     -16.6263      2.00000
    134     -16.6214      2.00000
    135     -16.6182      2.00000
    136     -16.6113      2.00000
    137     -16.6042      2.00000
    138     -16.6000      2.00000
    139     -15.5301      2.00000
    140     -15.4905      2.00000
    141     -15.4472      2.00000
    142     -15.4262      2.00000
    143     -15.4185      2.00000
    144     -15.4158      2.00000
    145     -15.4006      2.00000
    146     -15.3859      2.00000
    147     -15.3762      2.00000
    148     -15.3562      2.00000
    149     -15.3531      2.00000
    150     -15.3438      2.00000
    151     -15.3414      2.00000
    152     -15.3228      2.00000
    153     -15.3138      2.00000
    154     -15.3100      2.00000
    155     -15.3050      2.00000
    156     -15.3028      2.00000
    157     -15.2676      2.00000
    158     -15.2596      2.00000
    159     -15.2562      2.00000
    160     -15.2433      2.00000
    161     -15.2251      2.00000
    162     -15.2175      2.00000
    163     -15.2121      2.00000
    164     -15.2102      2.00000
    165     -15.2025      2.00000
    166     -15.1948      2.00000
    167     -15.1802      2.00000
    168     -15.1738      2.00000
    169     -15.1695      2.00000
    170     -15.1601      2.00000
    171     -15.1334      2.00000
    172     -15.1309      2.00000
    173     -15.1193      2.00000
    174     -15.1145      2.00000
    175     -15.1055      2.00000
    176     -15.0964      2.00000
    177     -15.0912      2.00000
    178     -15.0848      2.00000
    179     -15.0788      2.00000
    180     -15.0724      2.00000
    181     -15.0663      2.00000
    182     -15.0606      2.00000
    183     -15.0525      2.00000
    184     -15.0519      2.00000
    185     -15.0444      2.00000
    186     -15.0410      2.00000
    187     -15.0365      2.00000
    188     -15.0036      2.00000
    189     -14.9982      2.00000
    190     -14.9754      2.00000
    191     -14.9524      2.00000
    192     -14.9076      2.00000
    193     -14.8946      2.00000
    194     -14.7859      2.00000
    195     -14.7519      2.00000
    196     -14.6655      2.00000
    197     -14.6441      2.00000
    198     -14.5141      2.00000
    199      -5.2015      2.00000
    200      -5.1311      2.00000
    201      -5.0932      2.00000
    202      -5.0804      2.00000
    203      -5.0148      2.00000
    204      -5.0056      2.00000
    205      -4.9945      2.00000
    206      -4.9346      2.00000
    207      -4.9303      2.00000
    208      -4.9243      2.00000
    209      -4.9203      2.00000
    210      -4.9061      2.00000
    211      -4.8598      2.00000
    212      -4.8471      2.00000
    213      -4.8243      2.00000
    214      -4.7945      2.00000
    215      -4.7874      2.00000
    216      -4.7415      2.00000
    217      -3.3610      2.00000
    218      -3.2724      2.00000
    219      -3.2473      2.00000
    220      -3.2129      2.00000
    221      -3.1970      2.00000
    222      -3.1887      2.00000
    223      -3.0925      2.00000
    224      -3.0112      2.00000
    225      -2.9933      2.00000
    226      -2.9839      2.00000
    227      -2.9666      2.00000
    228      -2.9632      2.00000
    229      -2.9560      2.00000
    230      -2.9375      2.00000
    231      -2.9046      2.00000
    232      -2.8886      2.00000
    233      -2.8840      2.00000
    234      -2.8657      2.00000
    235      -2.8620      2.00000
    236      -2.8531      2.00000
    237      -2.8478      2.00000
    238      -2.8261      2.00000
    239      -2.8139      2.00000
    240      -2.8019      2.00000
    241      -2.7940      2.00000
    242      -2.7848      2.00000
    243      -2.7338      2.00000
    244      -2.6679      2.00000
    245      -2.6596      2.00000
    246      -2.6447      2.00000
    247      -2.6344      2.00000
    248      -2.6299      2.00000
    249      -2.6159      2.00000
    250      -2.6039      2.00000
    251      -2.5916      2.00000
    252      -2.5813      2.00000
    253      -2.5630      2.00000
    254      -2.5400      2.00000
    255      -2.4999      2.00000
    256      -2.4851      2.00000
    257      -2.4641      2.00000
    258      -2.4516      2.00000
    259      -2.4390      2.00000
    260      -2.4360      2.00000
    261      -2.4259      2.00000
    262      -2.4211      2.00000
    263      -2.4062      2.00000
    264      -2.3913      2.00000
    265      -2.3672      2.00000
    266      -2.3567      2.00000
    267      -2.3429      2.00000
    268      -2.3315      2.00000
    269      -2.3290      2.00000
    270      -2.3212      2.00000
    271      -2.2635      2.00000
    272      -2.2576      2.00000
    273      -2.1926      2.00000
    274      -2.0839      2.00000
    275      -1.9799      2.00000
    276      -1.7767      2.00000
    277      -1.0701      2.00000
    278      -1.0076      2.00000
    279      -0.9923      2.00000
    280      -0.9854      2.00000
    281      -0.9759      2.00000
    282      -0.9666      2.00000
    283      -0.9589      2.00000
    284      -0.8478      2.00000
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    286      -0.8277      2.00000
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    288      -0.7921      2.00000
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    290      -0.7746      2.00000
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    292      -0.6971      2.00000
    293      -0.6750      2.00000
    294      -0.6280      2.00000
    295      -0.6168      2.00000
    296      -0.5937      2.00000
    297      -0.5809      2.00000
    298      -0.5715      2.00000
    299      -0.5648      2.00000
    300      -0.5578      2.00000
    301      -0.5542      2.00000
    302      -0.5397      2.00000
    303      -0.5190      2.00000
    304      -0.4977      2.00000
    305      -0.4871      2.00000
    306      -0.4843      2.00000
    307      -0.4697      2.00000
    308      -0.4665      2.00000
    309      -0.4643      2.00000
    310      -0.4449      2.00000
    311      -0.4292      2.00000
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    313      -0.4142      2.00000
    314      -0.4009      2.00000
    315      -0.3919      2.00000
    316      -0.3587      2.00000
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    318      -0.3278      2.00000
    319      -0.3268      2.00000
    320      -0.3234      2.00000
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    322      -0.2995      2.00000
    323      -0.2881      2.00000
    324      -0.2523      2.00000
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    326      -0.2439      2.00000
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    328      -0.1999      2.00000
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    333      -0.0544      2.00000
    334      -0.0423      2.00000
    335      -0.0375      2.00000
    336      -0.0335      2.00000
    337       0.0255      2.00000
    338       0.0448      2.00000
    339       0.0645      2.00000
    340       0.1008      2.00000
    341       0.1065      2.00000
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    354       0.3096      2.00000
    355       0.3219      2.00000
    356       0.3361      2.00000
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    358       0.4255      2.00000
    359       0.4308      2.00000
    360       0.4529      2.00000
    361       0.4735      2.00000
    362       0.4860      2.00000
    363       0.5050      2.00000
    364       0.5111      2.00000
    365       0.5164      2.00000
    366       0.5621      2.00000
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    369       0.9100      2.00000
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    373       1.0358      2.00000
    374       1.0476      2.00000
    375       1.0628      2.00000
    376       1.0830      2.00000
    377       1.0886      2.00000
    378       1.1025      2.00000
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    381       1.1540      2.00000
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    384       1.1890      2.00000
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    522       9.8857      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.378  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.301  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.301  -0.029  -0.027 -12.244   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.245   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.245   0.229  -0.030   2.369   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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    0.47
    STRESS:  cpu time    1.45: 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  -16799.12844-16860.06428-15886.71067    29.18278    44.87357   -32.06173
  Hartree  5633.19978  5601.89419  6050.62157    13.80615    26.25296    -5.39031
  E(xc)   -4053.00472 -4053.25826 -4048.64836     0.10413     0.02360    -0.24375
  Local   -2089.16487 -2008.18578 -3353.55356   -41.35826   -70.89461    23.15572
  n-local -2179.84641 -2181.00301 -2195.79282    -0.16432     0.58284     0.99666
  augment  1163.49200  1164.37923  1164.61670    -0.02327    -0.09584     0.82723
  Kinetic 15117.94974 15133.84720 15064.62789    -0.87388    -0.95789    12.25267
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.54180   -43.42959   -45.87813     0.67334    -0.21537    -0.46350
  in kB     -46.48985   -42.46863   -44.86299     0.65844    -0.21060    -0.45325
  external pressure =      -44.61 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
 -----------------------------------------------------------------------------------------------
   0.969E+02 0.570E+01 0.102E+03   -.116E+03 0.259E+01 -.128E+03   0.190E+02 -.830E+01 0.263E+02   0.616E-03 0.944E-05 0.140E-03
   0.812E+02 -.283E+01 0.945E+02   -.976E+02 0.137E+02 -.121E+03   0.163E+02 -.109E+02 0.270E+02   -.399E-03 -.275E-04 0.134E-02
   0.928E+02 0.515E+01 0.107E+03   -.111E+03 0.406E+01 -.134E+03   0.177E+02 -.921E+01 0.269E+02   -.146E-03 -.189E-03 0.549E-03
   -.796E+02 0.457E+01 -.108E+03   0.977E+02 -.137E+02 0.134E+03   -.181E+02 0.918E+01 -.258E+02   -.480E-03 0.721E-03 -.495E-03
   -.853E+02 0.220E+01 -.953E+02   0.101E+03 -.132E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.574E-03 0.151E-03 -.142E-02
   -.895E+02 -.249E+00 -.100E+03   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.430E-03 0.394E-03 -.213E-03
   -.521E+02 0.791E+02 0.102E+03   0.528E+02 -.987E+02 -.129E+03   -.701E+00 0.196E+02 0.269E+02   -.270E-03 0.548E-03 0.819E-03
   -.396E+02 0.697E+02 0.906E+02   0.382E+02 -.882E+02 -.119E+03   0.134E+01 0.186E+02 0.281E+02   -.125E-03 0.225E-03 -.525E-03
   -.505E+02 0.761E+02 0.109E+03   0.510E+02 -.955E+02 -.136E+03   -.487E+00 0.195E+02 0.272E+02   -.198E-03 0.314E-03 -.311E-03
   0.409E+02 -.712E+02 -.110E+03   -.400E+02 0.897E+02 0.139E+03   -.921E+00 -.185E+02 -.282E+02   -.346E-03 -.309E-03 -.135E-03
   0.409E+02 -.724E+02 -.953E+02   -.390E+02 0.911E+02 0.123E+03   -.188E+01 -.187E+02 -.278E+02   -.149E-03 -.463E-03 -.111E-03
   0.441E+02 -.748E+02 -.101E+03   -.432E+02 0.939E+02 0.129E+03   -.836E+00 -.191E+02 -.276E+02   0.437E-04 -.522E-03 -.632E-03
   -.432E+02 -.882E+02 0.101E+03   0.604E+02 0.989E+02 -.128E+03   -.171E+02 -.107E+02 0.268E+02   0.952E-03 -.601E-04 0.738E-04
   -.421E+02 -.699E+02 0.875E+02   0.597E+02 0.775E+02 -.115E+03   -.176E+02 -.763E+01 0.275E+02   0.160E-03 -.209E-03 -.375E-03
   -.423E+02 -.821E+02 0.109E+03   0.592E+02 0.922E+02 -.136E+03   -.169E+02 -.102E+02 0.270E+02   -.443E-03 -.457E-03 0.318E-03
   0.411E+02 0.764E+02 -.110E+03   -.583E+02 -.855E+02 0.138E+03   0.172E+02 0.913E+01 -.278E+02   0.295E-03 -.561E-04 0.337E-03
   0.443E+02 0.719E+02 -.954E+02   -.619E+02 -.795E+02 0.123E+03   0.175E+02 0.758E+01 -.277E+02   0.608E-03 0.334E-03 -.103E-02
   0.431E+02 0.781E+02 -.101E+03   -.605E+02 -.870E+02 0.128E+03   0.174E+02 0.881E+01 -.274E+02   0.295E-03 0.472E-04 0.517E-04
   -.873E+02 -.185E+01 0.981E+02   0.102E+03 -.916E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   -.625E-03 0.804E-03 0.825E-03
   -.100E+03 -.876E+01 0.102E+03   0.118E+03 -.376E+00 -.129E+03   -.176E+02 0.913E+01 0.268E+02   -.397E-03 0.323E-03 0.999E-03
   -.920E+02 -.514E+01 0.104E+03   0.109E+03 -.453E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   -.394E-03 0.422E-03 0.291E-03
   0.836E+02 0.165E+01 -.107E+03   -.988E+02 0.904E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.274E-04 0.224E-03 0.439E-03
   0.988E+02 0.996E+01 -.108E+03   -.116E+03 -.113E+00 0.135E+03   0.168E+02 -.985E+01 -.271E+02   0.354E-03 -.460E-03 -.883E-03
   0.884E+02 0.276E+01 -.992E+02   -.105E+03 0.778E+01 0.127E+03   0.161E+02 -.105E+02 -.274E+02   0.518E-03 0.211E-04 -.763E-03
   0.444E+02 -.832E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.160E+01 -.207E+02 0.266E+02   -.195E-03 -.299E-03 0.104E-02
   0.587E+02 -.881E+02 0.997E+02   -.602E+02 0.109E+03 -.126E+03   0.151E+01 -.206E+02 0.261E+02   -.275E-03 -.301E-03 -.271E-03
   0.501E+02 -.810E+02 0.104E+03   -.508E+02 0.101E+03 -.130E+03   0.654E+00 -.202E+02 0.268E+02   -.752E-04 -.658E-03 0.878E-03
   -.436E+02 0.775E+02 -.973E+02   0.422E+02 -.974E+02 0.124E+03   0.141E+01 0.199E+02 -.269E+02   0.155E-03 0.514E-03 -.502E-03
   -.571E+02 0.860E+02 -.109E+03   0.590E+02 -.107E+03 0.135E+03   -.192E+01 0.207E+02 -.263E+02   -.242E-03 -.127E-03 0.738E-03
   -.456E+02 0.778E+02 -.977E+02   0.449E+02 -.976E+02 0.125E+03   0.691E+00 0.198E+02 -.271E+02   -.255E-03 -.377E-04 -.136E-03
   0.395E+02 0.834E+02 0.102E+03   -.558E+02 -.945E+02 -.129E+03   0.163E+02 0.112E+02 0.270E+02   0.361E-03 -.276E-03 0.497E-03
   0.464E+02 0.928E+02 0.100E+03   -.631E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   0.737E-03 0.132E-03 0.495E-03
   0.422E+02 0.829E+02 0.104E+03   -.589E+02 -.934E+02 -.131E+03   0.166E+02 0.105E+02 0.270E+02   0.247E-03 -.156E-03 0.986E-03
   -.416E+02 -.759E+02 -.917E+02   0.590E+02 0.845E+02 0.118E+03   -.174E+02 -.859E+01 -.267E+02   0.552E-03 0.354E-03 0.277E-03
   -.448E+02 -.905E+02 -.110E+03   0.612E+02 0.103E+03 0.137E+03   -.164E+02 -.122E+02 -.265E+02   0.185E-03 -.428E-03 -.105E-03
   -.430E+02 -.776E+02 -.978E+02   0.603E+02 0.869E+02 0.125E+03   -.173E+02 -.930E+01 -.272E+02   0.715E-04 -.372E-03 0.122E-04
   -.651E+02 -.280E+02 -.777E+01   0.912E+02 0.473E+02 0.886E+01   -.261E+02 -.194E+02 -.109E+01   -.521E-03 -.578E-03 -.300E-04
   -.634E+02 -.234E+02 -.122E+02   0.886E+02 0.427E+02 0.125E+02   -.253E+02 -.193E+02 -.240E+00   0.606E-04 -.757E-04 0.265E-03
   -.631E+02 -.262E+02 0.319E+01   0.888E+02 0.458E+02 -.298E+01   -.257E+02 -.196E+02 -.208E+00   0.190E-03 0.295E-04 -.183E-04
   0.551E+02 0.349E+02 -.250E+01   -.802E+02 -.554E+02 0.235E+01   0.251E+02 0.205E+02 0.143E+00   0.729E-03 0.692E-03 0.812E-04
   0.654E+02 0.232E+02 0.848E+01   -.912E+02 -.423E+02 -.859E+01   0.258E+02 0.191E+02 0.111E+00   0.406E-05 -.653E-04 -.602E-03
   0.629E+02 0.244E+02 0.647E+01   -.886E+02 -.436E+02 -.689E+01   0.256E+02 0.192E+02 0.414E+00   0.852E-03 0.581E-03 0.354E-03
   0.538E+02 -.418E+02 0.372E+01   -.835E+02 0.546E+02 -.369E+01   0.297E+02 -.128E+02 -.396E-01   -.853E-03 0.717E-03 -.222E-03
   0.550E+02 -.464E+02 -.188E+01   -.842E+02 0.591E+02 0.856E+00   0.293E+02 -.128E+02 0.103E+01   0.305E-03 -.557E-03 0.262E-03
   0.541E+02 -.417E+02 0.574E+01   -.838E+02 0.542E+02 -.592E+01   0.298E+02 -.125E+02 0.187E+00   0.835E-03 -.445E-03 0.771E-04
   -.554E+02 0.478E+02 -.520E+01   0.856E+02 -.598E+02 0.551E+01   -.302E+02 0.119E+02 -.314E+00   0.110E-03 0.247E-03 0.294E-03
   -.517E+02 0.418E+02 0.758E+00   0.810E+02 -.546E+02 -.169E-01   -.293E+02 0.128E+02 -.732E+00   -.152E-02 0.458E-03 -.154E-03
   -.535E+02 0.451E+02 0.259E+00   0.830E+02 -.578E+02 0.843E-01   -.295E+02 0.127E+02 -.345E+00   -.487E-03 0.141E-03 -.286E-04
   0.125E+02 0.678E+02 0.240E+01   -.836E+01 -.996E+02 -.257E+01   -.412E+01 0.317E+02 0.161E+00   -.267E-03 0.970E-03 0.336E-03
   0.108E+02 0.659E+02 -.528E+01   -.785E+01 -.979E+02 0.495E+01   -.291E+01 0.321E+02 0.334E+00   -.416E-03 0.848E-03 -.172E-04
   0.956E+01 0.678E+02 0.587E+01   -.554E+01 -.999E+02 -.592E+01   -.402E+01 0.320E+02 0.560E-01   -.148E-03 0.504E-03 -.617E-04
   -.206E+01 -.651E+02 -.556E+01   -.185E+01 0.972E+02 0.537E+01   0.391E+01 -.322E+02 0.190E+00   0.180E-03 -.120E-02 -.343E-04
   -.157E+02 -.684E+02 0.201E+01   0.124E+02 0.100E+03 -.152E+01   0.334E+01 -.318E+02 -.494E+00   0.235E-03 -.515E-03 -.179E-03
   -.934E+01 -.661E+02 0.113E+01   0.555E+01 0.980E+02 -.119E+01   0.378E+01 -.319E+02 0.562E-01   0.184E-03 -.803E-03 0.238E-04
   -.823E+02 0.112E+02 0.132E+02   0.110E+03 0.379E+01 -.155E+02   -.280E+02 -.150E+02 0.237E+01   -.466E-03 -.446E-03 0.512E-03
   -.921E+02 0.160E+02 -.352E+01   0.121E+03 -.180E+01 0.359E+01   -.291E+02 -.142E+02 -.653E-01   -.112E-02 -.323E-04 0.156E-03
   -.850E+02 0.124E+02 0.953E+01   0.113E+03 0.250E+01 -.105E+02   -.283E+02 -.149E+02 0.922E+00   -.580E-03 -.277E-04 -.327E-03
   0.899E+02 -.157E+02 -.174E+02   -.119E+03 0.139E+01 0.200E+02   0.287E+02 0.143E+02 -.269E+01   0.115E-02 0.125E-02 -.212E-03
   0.889E+02 -.116E+02 0.547E+01   -.118E+03 -.295E+01 -.641E+01   0.288E+02 0.146E+02 0.937E+00   0.540E-03 0.694E-04 -.621E-03
   0.861E+02 -.120E+02 -.753E+00   -.114E+03 -.293E+01 0.819E+00   0.284E+02 0.150E+02 -.636E-01   0.400E-03 0.728E-03 0.257E-03
   0.306E+02 -.813E+02 -.224E-01   -.578E+02 0.986E+02 -.407E+00   0.272E+02 -.174E+02 0.435E+00   0.267E-03 -.208E-03 0.291E-03
   0.364E+02 -.792E+02 -.204E+02   -.637E+02 0.961E+02 0.226E+02   0.273E+02 -.169E+02 -.219E+01   0.656E-04 0.739E-03 0.389E-03
   0.320E+02 -.800E+02 0.347E+01   -.591E+02 0.970E+02 -.350E+01   0.271E+02 -.170E+02 0.336E-01   0.137E-03 -.190E-03 -.193E-03
   -.357E+02 0.698E+02 0.108E+02   0.630E+02 -.858E+02 -.129E+02   -.273E+02 0.160E+02 0.208E+01   -.420E-03 0.970E-04 0.153E-03
   -.333E+02 0.824E+02 0.135E+02   0.605E+02 -.997E+02 -.156E+02   -.271E+02 0.174E+02 0.206E+01   -.927E-03 -.631E-04 -.708E-03
   -.335E+02 0.790E+02 0.750E+01   0.606E+02 -.961E+02 -.846E+01   -.271E+02 0.171E+02 0.962E+00   -.343E-03 0.302E-03 0.177E-03
   0.549E+02 0.733E+02 0.377E+01   -.563E+02 -.106E+03 -.459E+01   0.142E+01 0.324E+02 0.832E+00   0.469E-03 -.761E-03 -.494E-04
   0.507E+02 0.670E+02 -.153E+02   -.521E+02 -.990E+02 0.174E+02   0.135E+01 0.320E+02 -.211E+01   0.552E-04 -.166E-03 -.568E-04
   0.529E+02 0.676E+02 0.560E+01   -.540E+02 -.995E+02 -.593E+01   0.116E+01 0.320E+02 0.326E+00   0.188E-03 0.463E-03 0.130E-04
   -.405E+02 -.687E+02 -.456E+01   0.407E+02 0.100E+03 0.379E+01   -.188E+00 -.318E+02 0.763E+00   -.275E-03 0.326E-03 0.117E-03
   -.548E+02 -.699E+02 0.119E+02   0.564E+02 0.102E+03 -.138E+02   -.160E+01 -.322E+02 0.193E+01   0.528E-03 -.123E-02 -.186E-03
   -.518E+02 -.687E+02 0.515E+01   0.530E+02 0.101E+03 -.580E+01   -.128E+01 -.320E+02 0.645E+00   0.135E-03 -.659E-03 0.760E-04
   -.293E+01 -.335E+00 0.309E+02   0.467E+01 0.525E+00 -.628E+02   -.173E+01 -.193E+00 0.319E+02   0.112E-03 -.540E-04 0.149E-03
   0.690E+01 -.254E-01 -.666E+02   -.118E+02 -.624E+00 0.985E+02   0.495E+01 0.650E+00 -.319E+02   -.122E-03 -.102E-03 0.770E-03
   -.157E+00 -.487E-01 0.303E+02   0.403E+00 0.997E-01 -.630E+02   -.246E+00 -.511E-01 0.327E+02   -.186E-03 -.494E-04 -.465E-03
   -.440E+02 -.536E+01 0.361E+02   0.676E+02 0.743E+01 -.587E+02   -.237E+02 -.207E+01 0.225E+02   0.804E-04 0.292E-03 -.108E-02
   -.484E-01 0.357E+00 0.440E+02   0.313E+00 -.286E+00 -.766E+02   -.267E+00 -.706E-01 0.325E+02   -.237E-03 0.743E-04 -.164E-02
   0.140E+00 -.172E+00 0.321E+02   0.323E+00 0.258E+00 -.650E+02   -.462E+00 -.841E-01 0.330E+02   0.106E-03 -.526E-04 0.492E-03
   0.104E+03 0.485E+02 0.159E+01   -.102E+03 -.494E+02 -.163E+01   -.194E+01 0.810E+00 0.392E-01   0.196E-03 0.339E-04 0.201E-03
   0.107E+03 0.464E+02 -.251E+02   -.106E+03 -.474E+02 0.251E+02   -.187E+01 0.101E+01 -.687E-01   0.376E-03 -.395E-03 -.139E-03
   0.107E+03 0.498E+02 0.110E+02   -.105E+03 -.505E+02 -.109E+02   -.198E+01 0.633E+00 -.113E+00   0.336E-03 -.116E-03 -.218E-03
   -.871E+02 -.592E+02 0.675E+00   0.853E+02 0.588E+02 -.840E+00   0.186E+01 0.353E+00 0.171E+00   0.302E-03 0.169E-04 0.884E-04
   -.112E+03 -.490E+02 0.209E+02   0.110E+03 0.500E+02 -.207E+02   0.191E+01 -.100E+01 -.268E+00   0.144E-03 0.497E-04 -.525E-03
   -.106E+03 -.506E+02 0.910E+01   0.104E+03 0.513E+02 -.899E+01   0.196E+01 -.681E+00 -.112E+00   0.170E-03 -.237E-03 0.217E-03
   -.971E+02 0.681E+02 0.890E+01   0.968E+02 -.662E+02 -.877E+01   0.288E+00 -.195E+01 -.130E+00   -.255E-03 0.174E-03 0.167E-03
   -.862E+02 0.684E+02 -.243E+02   0.862E+02 -.662E+02 0.244E+02   -.197E-01 -.218E+01 -.196E+00   0.245E-03 0.339E-03 0.265E-03
   -.966E+02 0.675E+02 0.110E+02   0.961E+02 -.654E+02 -.109E+02   0.467E+00 -.203E+01 -.908E-01   0.130E-03 0.175E-03 -.639E-04
   0.889E+02 -.688E+02 0.259E+01   -.880E+02 0.667E+02 -.230E+01   -.929E+00 0.211E+01 -.280E+00   0.276E-04 0.160E-03 -.277E-04
   0.102E+03 -.667E+02 0.206E+02   -.102E+03 0.645E+02 -.204E+02   -.962E-01 0.213E+01 -.275E+00   -.195E-03 0.275E-03 -.980E-03
   0.914E+02 -.697E+02 0.657E+01   -.912E+02 0.676E+02 -.651E+01   -.252E+00 0.210E+01 -.634E-01   0.319E-04 0.266E-03 0.449E-03
   -.143E+02 -.117E+03 0.601E+01   0.127E+02 0.116E+03 -.585E+01   0.164E+01 0.126E+01 -.154E+00   -.300E-03 -.174E-03 0.295E-03
   -.136E+02 -.113E+03 -.265E+02   0.118E+02 0.112E+03 0.268E+02   0.182E+01 0.918E+00 -.248E+00   0.796E-04 0.312E-04 0.139E-04
   -.108E+02 -.117E+03 0.127E+02   0.927E+01 0.116E+03 -.126E+02   0.153E+01 0.139E+01 -.184E+00   -.376E-03 -.144E-03 -.146E-03
   0.568E+01 0.107E+03 -.129E+01   -.437E+01 -.106E+03 0.866E+00   -.132E+01 -.169E+01 0.425E+00   0.605E-04 0.467E-04 0.248E-03
   0.133E+02 0.120E+03 0.196E+02   -.114E+02 -.119E+03 -.194E+02   -.186E+01 -.113E+01 -.164E+00   -.294E-03 -.322E-03 -.780E-03
   0.123E+02 0.119E+03 0.714E+01   -.107E+02 -.117E+03 -.714E+01   -.164E+01 -.135E+01 0.270E-02   0.287E-04 -.166E-04 0.306E-03
   -.995E+01 -.823E+01 -.609E+02   0.972E+01 0.830E+01 0.612E+02   0.233E+00 -.665E-01 -.235E+00   -.271E-03 -.802E-04 0.817E-04
   -.105E+00 -.214E+01 -.365E+02   0.531E-01 0.208E+01 0.370E+02   0.498E-01 0.558E-01 -.472E+00   0.157E-03 0.858E-04 -.714E-03
   0.145E+01 -.377E+01 -.492E+02   -.143E+01 0.367E+01 0.494E+02   -.129E-01 0.959E-01 -.199E+00   0.268E-04 -.176E-03 0.344E-03
   0.225E+01 0.793E+01 0.321E+02   -.216E+01 -.792E+01 -.325E+02   -.872E-01 -.160E-01 0.437E+00   -.308E-03 0.727E-04 0.406E-03
   -.120E+01 0.619E+00 0.633E+02   0.117E+01 -.574E+00 -.634E+02   0.242E-01 -.418E-01 0.944E-01   0.353E-04 -.945E-04 -.520E-03
   0.179E+01 0.801E+01 0.537E+02   -.180E+01 -.796E+01 -.537E+02   0.868E-02 -.474E-01 0.103E+00   -.104E-03 -.196E-03 0.457E-03
   0.266E+01 0.441E+01 -.510E+02   -.264E+01 -.462E+01 0.513E+02   -.218E-01 0.203E+00 -.329E+00   -.205E-03 0.939E-04 -.511E-04
   -.716E+01 -.815E+01 -.529E+02   0.699E+01 0.807E+01 0.529E+02   0.172E+00 0.764E-01 -.270E-01   0.609E-04 -.236E-03 -.436E-03
   0.270E+00 -.133E+01 -.494E+02   -.270E+00 0.129E+01 0.494E+02   0.345E-02 0.486E-01 -.480E-01   -.242E-03 0.850E-05 0.705E-05
   0.154E+02 0.489E+01 0.464E+02   -.150E+02 -.470E+01 -.467E+02   -.437E+00 -.204E+00 0.298E+00   0.190E-04 0.213E-03 0.339E-03
   -.230E+01 0.182E+01 0.470E+02   0.221E+01 -.178E+01 -.470E+02   0.887E-01 -.396E-01 -.570E-02   -.157E-03 -.255E-04 -.281E-03
   0.473E+00 0.105E+01 0.540E+02   -.460E+00 -.105E+01 -.543E+02   -.854E-02 -.426E-02 0.298E+00   -.214E-05 -.335E-04 0.401E-03
   0.102E+02 0.386E+02 0.197E+01   -.113E+02 -.379E+02 -.185E+01   0.115E+01 -.662E+00 -.122E+00   0.121E-03 0.284E-03 0.223E-03
   0.859E+01 0.424E+02 -.403E+01   -.947E+01 -.416E+02 0.401E+01   0.873E+00 -.748E+00 0.110E-01   -.312E-03 0.282E-03 0.230E-03
   0.105E+02 0.413E+02 0.580E+01   -.115E+02 -.407E+02 -.572E+01   0.105E+01 -.631E+00 -.810E-01   -.879E-04 0.323E-03 -.110E-03
   -.594E+01 -.359E+02 -.864E+01   0.663E+01 0.355E+02 0.817E+01   -.684E+00 0.337E+00 0.456E+00   -.343E-03 0.194E-03 -.423E-04
   -.100E+02 -.406E+02 0.377E+01   0.111E+02 0.398E+02 -.353E+01   -.107E+01 0.810E+00 -.239E+00   0.116E-03 0.293E-03 -.220E-03
   -.864E+01 -.410E+02 0.138E+01   0.971E+01 0.403E+02 -.119E+01   -.107E+01 0.756E+00 -.189E+00   0.534E-07 0.330E-03 0.519E-04
   -.417E+02 -.139E+02 0.141E+01   0.415E+02 0.128E+02 -.126E+01   0.134E+00 0.113E+01 -.155E+00   -.205E-04 -.161E-05 0.617E-04
   -.374E+02 -.112E+02 -.104E+02   0.373E+02 0.986E+01 0.101E+02   0.110E+00 0.135E+01 0.241E+00   -.179E-03 0.192E-03 0.121E-03
   -.407E+02 -.118E+02 0.484E+01   0.407E+02 0.106E+02 -.471E+01   0.202E-01 0.123E+01 -.119E+00   -.353E-03 -.885E-04 -.135E-03
   0.342E+02 0.104E+02 0.569E+00   -.344E+02 -.903E+01 -.397E+00   0.147E+00 -.141E+01 -.173E+00   -.109E-03 0.120E-03 0.745E-04
   0.401E+02 0.132E+02 0.571E+01   -.399E+02 -.119E+02 -.547E+01   -.174E+00 -.132E+01 -.230E+00   -.268E-03 -.385E-03 -.610E-03
   0.393E+02 0.112E+02 0.401E+01   -.392E+02 -.992E+01 -.383E+01   -.101E+00 -.133E+01 -.170E+00   -.143E-03 -.795E-04 0.230E-03
   0.318E+02 -.300E+02 0.389E+01   -.309E+02 0.304E+02 -.380E+01   -.984E+00 -.345E+00 -.962E-01   0.265E-03 -.159E-04 -.536E-04
   0.312E+02 -.263E+02 -.858E+01   -.298E+02 0.268E+02 0.850E+01   -.134E+01 -.516E+00 0.688E-01   0.212E-03 -.338E-03 0.402E-04
   0.307E+02 -.293E+02 0.554E+01   -.296E+02 0.299E+02 -.533E+01   -.112E+01 -.606E+00 -.194E+00   0.370E-03 -.309E-03 -.500E-04
   -.279E+02 0.316E+02 -.259E+01   0.268E+02 -.322E+02 0.276E+01   0.108E+01 0.698E+00 -.163E+00   0.106E-03 -.261E-03 0.195E-03
   -.301E+02 0.269E+02 0.455E+01   0.289E+02 -.274E+02 -.442E+01   0.123E+01 0.513E+00 -.121E+00   0.280E-03 -.153E-03 -.264E-03
   -.311E+02 0.289E+02 0.296E+01   0.298E+02 -.294E+02 -.286E+01   0.123E+01 0.548E+00 -.965E-01   0.204E-03 -.169E-03 0.162E-03
   0.358E+02 0.568E+00 -.487E+02   -.414E+02 -.109E+01 0.539E+02   0.565E+01 0.523E+00 -.520E+01   0.466E-04 0.358E-04 -.641E-04
   0.436E+00 0.182E+00 -.708E+02   -.497E+00 -.205E+00 0.787E+02   0.583E-01 0.197E-01 -.789E+01   -.355E-04 0.230E-05 -.881E-04
   0.941E+00 0.137E+00 -.755E+02   -.104E+01 -.151E+00 0.834E+02   0.103E+00 0.173E-01 -.786E+01   0.529E-05 -.222E-05 0.481E-04
   0.226E+01 0.105E+00 -.726E+02   -.265E+01 -.141E+00 0.804E+02   0.390E+00 0.327E-01 -.779E+01   0.364E-04 -.332E-05 0.409E-04
   -.103E+02 -.134E+01 0.633E+02   0.115E+02 0.148E+01 -.709E+02   -.122E+01 -.148E+00 0.762E+01   0.521E-04 0.890E-05 0.839E-04
   0.365E+00 0.814E-01 -.747E+02   -.411E+00 -.930E-01 0.826E+02   0.478E-01 0.112E-01 -.786E+01   -.782E-05 -.515E-06 -.110E-04
 -----------------------------------------------------------------------------------------------
   0.157E+02 0.466E-01 -.899E+02   0.445E-13 0.220E-12 -.270E-12   -.157E+02 -.574E-01 0.899E+02   -.120E-02 0.143E-02 0.884E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75381      0.63051      0.49446         0.003937     -0.010149     -0.010843
      2.91789      0.73976      7.34612        -0.007848     -0.002138      0.011218
      2.83265      0.67232     14.27922        -0.009456      0.000011      0.008824
      2.05948      7.63527      6.32742         0.006411      0.001000     -0.001356
      1.86256      7.53605     13.32676        -0.001512     -0.009010     -0.012154
      1.90520      7.56141     20.21500        -0.000706      0.003289      0.001882
      7.54200      2.14282      0.44258        -0.001140     -0.000267      0.001025
      7.46573      2.21056      7.30747         0.000950      0.003144     -0.013613
      7.53871      2.13470     14.26652        -0.001877      0.004807      0.005533
     -2.69877      6.10466      6.42170        -0.004325     -0.003351     -0.005641
     -2.64941      6.07089     13.33730        -0.002498     -0.005289      0.001759
     -2.70162      6.10874     20.22718         0.007256      0.002415     -0.001614
      3.95308      5.44920      0.42104         0.013909     -0.001535      0.009058
      3.95965      5.33233      7.29782        -0.004041      0.003936     -0.011317
      3.95371      5.45542     14.25861        -0.003273     -0.004999      0.000580
      0.83513      2.88532      6.42770        -0.000306      0.001851     -0.003072
      0.83292      2.94458     13.34788         0.005661      0.000698      0.006785
      0.81196      2.87328     20.23420        -0.002090     -0.002467      0.000599
      1.82653      7.52934      3.83616        -0.003914      0.005495     -0.000856
      1.95357      7.59318     10.82541        -0.006133     -0.003309      0.018726
      1.90573      7.57249     17.71322         0.002608      0.002447     -0.006421
      2.95153      0.72794      2.99319        -0.001487      0.000558      0.011729
      2.90472      0.71778      9.85264         0.002367     -0.004173     -0.005275
      2.91920      0.72762     16.78203         0.002925     -0.005014     -0.006052
     -2.81519      6.21508      3.92484        -0.002323     -0.001904      0.001334
     -2.79957      6.18923     10.84449         0.000950      0.002082      0.002898
     -2.76755      6.16940     17.72499         0.001524      0.000443      0.005995
      7.45829      2.15038      2.94172         0.004590      0.002031     -0.006670
      7.60961      2.06982      9.80651         0.000691      0.009512      0.009139
      7.49328      2.13319     16.76910        -0.000470     -0.004968     -0.000925
      0.85098      2.76682      3.92795         0.002305     -0.008078      0.007119
      0.84617      2.74302     10.85679         0.002571      0.002796      0.003349
      0.83774      2.78826     17.73260        -0.001726     -0.000432      0.009002
      3.94832      5.35329      2.91925         0.005840      0.001792     -0.014392
      3.93908      5.56043      9.79037        -0.007430     -0.011937      0.004152
      3.94912      5.41756     16.76079         0.000312      0.004494      0.007778
     -0.83871      4.03294      1.72175        -0.001149     -0.003879     -0.003773
     -0.84563      4.04402      8.61203        -0.004256     -0.010206      0.006168
     -0.84885      4.03470     15.53236         0.004067      0.001463      0.001238
      5.63872      4.24234      5.12840         0.002130      0.002371     -0.002759
      5.62256      4.24190     12.05182         0.000549      0.004196      0.002637
      5.62548      4.24357     18.95133         0.008546     -0.000737     -0.003308
      1.71272      5.50074      1.66349        -0.015638      0.015797     -0.002872
      1.71380      5.54427      8.54322         0.006270     -0.003681      0.001284
      1.71145      5.51577     15.50424         0.009858     -0.006228      0.004533
      3.08638      2.78719      5.17270         0.003488      0.002476     -0.003000
      3.07662      2.74404     12.09681        -0.013407      0.004177      0.008500
      3.06333      2.73591     18.99522         0.001781     -0.000452     -0.001332
     -0.85672      6.98836      1.70989        -0.004663      0.021050     -0.005335
     -0.87665      6.98980      8.59616        -0.001652      0.000021      0.004276
     -0.85219      6.99251     15.52326         0.002811     -0.004360      0.006455
      5.67389      1.29441      5.11877        -0.000612     -0.014750     -0.003062
      5.66054      1.28095     12.06999        -0.001771      0.013069      0.001148
      5.64244      1.28039     18.96854        -0.001530     -0.009016      0.000088
      5.00143      1.03752      1.59172         0.007687     -0.014598      0.002107
      5.07112      1.00242      8.60798        -0.008146      0.008314      0.001094
      5.02859      1.03339     15.47038        -0.004823     -0.000338     -0.005307
     -0.21941      7.26635      5.25386         0.002407      0.010274     -0.002599
     -0.24941      7.25095     12.00845         0.004726     -0.010045     -0.002943
     -0.25030      7.24201     18.96887        -0.000288      0.014854      0.002933
      6.15171      3.85626      1.65891         0.000714      0.000078      0.005910
      6.15247      3.82047      8.70549         0.003814      0.010316      0.005274
      6.14750      3.83055     15.50744         0.002481      0.003618     -0.002056
     -1.36178      4.48772      5.05526        -0.002235     -0.004143     -0.000440
     -1.36856      4.42429     11.95668        -0.004715     -0.000969     -0.006937
     -1.37010      4.43996     18.91673        -0.003046     -0.001786      0.000693
      3.14797      3.37784      1.61689         0.011329     -0.005491      0.006006
      3.15344      3.41939      8.69163         0.001934      0.001754      0.006961
      3.16637      3.40336     15.49127        -0.005174      0.002297     -0.004442
      1.60192      4.86881      5.10640         0.001029      0.005680      0.002257
      1.64358      4.86965     11.97066         0.005305     -0.008087     -0.002942
      1.62126      4.85967     18.93923         0.003315     -0.003318     -0.006715
      4.74757      8.26850      1.96871         0.002218     -0.002316     -0.000018
      0.05919      0.00091      8.32610         0.002695      0.000301     -0.001030
      0.00576     -0.00037     15.73772        -0.000510     -0.000127     -0.003066
      4.68016      8.26667      5.29435        -0.010269     -0.002393     -0.011343
      0.01048      0.00223     12.44368        -0.002889     -0.000116     -0.010066
      4.77387      8.27035     19.18843        -0.000014      0.001008      0.003336
      1.17487      2.06017      1.69233         0.004036      0.001302      0.007344
      1.20463      2.06276      8.63757        -0.000415     -0.003822      0.004388
      1.20400      2.07802     15.50854        -0.001267      0.002413     -0.009638
      3.60975      6.06386      5.07871        -0.006009     -0.011120      0.006410
      3.60555      6.23090     12.04183         0.001611      0.000717     -0.009752
      3.57640      6.19821     18.94285        -0.002472     -0.001251     -0.004306
      7.14429      0.01290      1.66495         0.000093     -0.003374      0.005828
      2.46177      8.26181      8.61185        -0.007749      0.001385     -0.002465
      2.38169      8.27078     15.49860        -0.003486      0.000451     -0.002619
      2.34976      0.00874      5.17937        -0.001827      0.002973      0.006906
     -2.40712      8.27064     12.05629        -0.001147      0.000941     -0.004465
      2.39086      0.00171     18.96592         0.003187      0.003761      0.003615
     -3.59155      6.22124      1.67418         0.003235      0.002251      0.007708
     -3.57927      6.20001      8.62337        -0.001302      0.005288      0.003517
     -3.57129      6.19451     15.50048         0.002155     -0.001780     -0.010387
     -1.20838      2.15645      5.10572        -0.000141      0.007340      0.005513
     -1.16702      2.04746     12.05229        -0.000381     -0.000593     -0.009144
     -1.19480      2.07583     18.95337        -0.003494      0.000543     -0.001576
     -0.03625      5.48156      6.87590         0.004054      0.000416      0.008131
     -0.00541      5.50079     13.77370        -0.002231     -0.003525     -0.003028
     -0.01709      5.49453     20.69663         0.007235      0.001271      0.004682
      4.80651      2.76313      6.88060         0.003357      0.001234      0.010811
      4.79675      2.76996     13.77533         0.002989      0.003395     -0.012420
      4.80300      2.78558     20.65994        -0.004411      0.002267      0.007957
      4.76715      2.73186      3.40161        -0.002668     -0.004537      0.004418
      4.75887      2.70796     10.36264         0.002824      0.001363     -0.004472
      4.76456      2.74163     17.23904         0.003232      0.001291     -0.003059
      0.05053      5.59096      3.39889         0.005491     -0.007494      0.005709
      0.02449      5.54026     10.29228        -0.001659      0.004257     -0.009661
      0.01538      5.52896     17.21825         0.003752      0.002981     -0.010463
      3.65793      0.24498      1.69620        -0.006588      0.010132      0.000342
      3.69918      0.25404      8.59825        -0.003229     -0.003386     -0.007025
      3.67676      0.24936     15.51248        -0.000413     -0.001210      0.003038
      1.13633      8.03585      5.13599         0.004234     -0.002492     -0.007242
      1.10977      8.01924     12.05960        -0.010157      0.009183      0.005295
      1.10437      8.02115     18.96811         0.002411     -0.005009     -0.002852
      7.50059      3.06991      1.69050        -0.005247      0.000505     -0.000259
      7.51162      3.05475      8.60997        -0.002148     -0.004596      0.001227
      7.50419      3.05419     15.51936         0.001387      0.000232      0.006673
     -2.72902      5.24161      5.13146         0.004339     -0.000914     -0.000348
     -2.71659      5.20872     12.04724        -0.003365      0.001769      0.007977
     -2.72351      5.22069     18.95408         0.003963      0.000230      0.002014
      3.15416      4.93812      1.65115        -0.009873      0.001571     -0.003017
      3.15891      4.97723      8.58120         0.010017     -0.001945     -0.003459
      3.16021      4.96656     15.50238         0.004324     -0.001378      0.009787
      1.62710      3.30576      5.16057         0.000064      0.005628     -0.001473
      1.63397      3.31094     12.06878        -0.004950      0.001632      0.006044
      1.61785      3.29739     18.97623         0.002502     -0.001884      0.003845
      3.95968      8.19999      5.96031         0.001396     -0.002677     -0.027521
      0.00292     -0.00022     13.42200        -0.002968     -0.002496     -0.011245
      4.76062      8.26803     20.16654         0.000561      0.003577      0.004314
      4.69750      8.26428      2.94930         0.002077     -0.003137     -0.002580
      0.21241      0.01978      7.35596        -0.001565     -0.003310      0.008299
      4.77544      8.27061     16.71621         0.002019     -0.000228     -0.003151
 -----------------------------------------------------------------------------------
    total drift:                                0.005450     -0.009383      0.004409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61258753 eV

  energy  without entropy=     -934.61258753  energy(sigma->0) =     -934.61258753
 
 d Force = 0.2419965E-03[ 0.198E-03, 0.286E-03]  d Energy = 0.2443591E-03-0.236E-05
 d Force =-0.4446256E+00[-0.445E+00,-0.444E+00]  d Ewald  =-0.4446251E+00-0.494E-06


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


    POTLOK:  cpu time    0.12: real time    0.12


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


 stress matrix after NEB project (eV)
    -47.54180      0.67334     -0.46350
      0.67334    -43.42959     -0.21537
     -0.46350     -0.21537    -45.87813
  FORCES: max atom, RMS     0.027686    0.009872
  FORCE total and by dimension    0.113415    0.027521
  Stress total and by dimension   79.073287   47.541804
 Conjugate gradient step on ions:
 trial-energy change:   -0.000244  1 .order   -0.000242   -0.000286   -0.000198
  (g-gl).g = 0.415E-03      g.g   = 0.418E-03  gl.gl    = 0.769E-03
 g(Force)  = 0.418E-03   g(Stress)= 0.000E+00 ortho     = 0.921E-05
 gamma     =   0.53982
 trial     =   0.67735
 opt step  =   2.18293  (harmonic =   2.18293) maximal distance =0.00150875
 next E    =  -934.612805   (d E  =  -0.00046)


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


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

 real space projection operators:
  total allocation   :      61348.47 KBytes
  max/ min on nodes  :       5748.53       4786.75

    ORTHCH:  cpu time    0.28: real time    0.28
     LOOP+:  cpu time    9.29: real time    9.38


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1461340E-03  (-0.1686632E-01)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8625027 magnetization 

 Broyden mixing:
  rms(total) = 0.13115E-01    rms(broyden)= 0.13078E-01
  rms(prec ) = 0.13283E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.44372144
  -Hartree energ DENC   =    -17286.29277196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61893413
  PAW double counting   =    101734.45171203  -101730.71681638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.87718072
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61244194 eV

  energy without entropy =     -934.61244194  energy(sigma->0) =     -934.61244194


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




----------------------------------------- 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    0.05
    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) :-0.4407195E-03  (-0.5246462E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8621900 magnetization 

 Broyden mixing:
  rms(total) = 0.45745E-02    rms(broyden)= 0.45601E-02
  rms(prec ) = 0.47755E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0755
  1.0755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.44372144
  -Hartree energ DENC   =    -17286.46243798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63094427
  PAW double counting   =    101752.95093017  -101749.21847197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.71752809
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61288266 eV

  energy without entropy =     -934.61288266  energy(sigma->0) =     -934.61288266


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




----------------------------------------- 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    0.92: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.47

 eigenvalue-minimisations  :  5217
 total energy-change (2. order) : 0.4820868E-04  (-0.1730781E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8623909 magnetization 

 Broyden mixing:
  rms(total) = 0.26028E-02    rms(broyden)= 0.26005E-02
  rms(prec ) = 0.27196E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5938
  1.0207  2.1669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.44372144
  -Hartree energ DENC   =    -17286.49202799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63216332
  PAW double counting   =    101757.43220339  -101753.70412776
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68472637
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61283445 eV

  energy without entropy =     -934.61283445  energy(sigma->0) =     -934.61283445


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




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

 eigenvalue-minimisations  :  4535
 total energy-change (2. order) : 0.7318420E-05  (-0.8732922E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8629087 magnetization 

 Broyden mixing:
  rms(total) = 0.77164E-03    rms(broyden)= 0.77044E-03
  rms(prec ) = 0.80931E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4159
  2.2343  1.0067  1.0067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.44372144
  -Hartree energ DENC   =    -17286.49054923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63123634
  PAW double counting   =    101762.84178023  -101759.11891259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68006284
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61282713 eV

  energy without entropy =     -934.61282713  energy(sigma->0) =     -934.61282713


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




----------------------------------------- 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    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  :  4962
 total energy-change (2. order) : 0.1999346E-05  (-0.7565040E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8628418 magnetization 

 Broyden mixing:
  rms(total) = 0.37543E-03    rms(broyden)= 0.37527E-03
  rms(prec ) = 0.39195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4349
  2.3842  0.9056  1.2248  1.2248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.44372144
  -Hartree energ DENC   =    -17286.49912328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63202831
  PAW double counting   =    101763.91907948  -101760.19709571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.67139487
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61282513 eV

  energy without entropy =     -934.61282513  energy(sigma->0) =     -934.61282513


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




----------------------------------------- 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    0.50: 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  :  2617
 total energy-change (2. order) : 0.3399909E-06  (-0.1791777E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8628418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.44372144
  -Hartree energ DENC   =    -17286.49867186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63220104
  PAW double counting   =    101764.87335252  -101761.15202109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.67136634
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61282479 eV

  energy without entropy =     -934.61282479  energy(sigma->0) =     -934.61282479


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




 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 -71.4960       2 -71.4818       3 -71.4804       4 -71.5719       5 -71.4627
       6 -71.4796       7 -71.5249       8 -71.4649       9 -71.4850      10 -71.5368
      11 -71.4504      12 -71.4759      13 -71.5395      14 -71.4707      15 -71.4878
      16 -71.5161      17 -71.4714      18 -71.4752      19 -71.4980      20 -71.5061
      21 -71.5149      22 -71.4819      23 -71.4947      24 -71.4661      25 -71.5732
      26 -71.4997      27 -71.5030      28 -71.5116      29 -71.4955      30 -71.4644
      31 -71.5416      32 -71.4978      33 -71.4954      34 -71.5446      35 -71.4701
      36 -71.4580      37 -71.7180      38 -71.7330      39 -71.6893      40 -71.7763
      41 -71.7151      42 -71.7348      43 -71.7370      44 -71.7263      45 -71.6913
      46 -71.7458      47 -71.7288      48 -71.7309      49 -71.7339      50 -71.7189
      51 -71.6919      52 -71.6861      53 -71.7410      54 -71.7327      55 -71.7174
      56 -71.6924      57 -71.6912      58 -71.6928      59 -71.6946      60 -71.7097
      61 -71.7078      62 -71.6970      63 -71.6923      64 -71.8082      65 -71.6855
      66 -71.7087      67 -71.7075      68 -71.6885      69 -71.6910      70 -71.7641
      71 -71.6916      72 -71.7047      73 -71.1125      74 -71.0049      75 -71.1954
      76 -71.2679      77 -71.0758      78 -71.2124      79 -44.6266      80 -44.5767
      81 -44.6048      82 -44.7273      83 -44.6095      84 -44.6009      85 -44.6022
      86 -44.6533      87 -44.6113      88 -44.8446      89 -44.6046      90 -44.6215
      91 -44.6467      92 -44.5486      93 -44.6025      94 -44.6352      95 -44.6024
      96 -44.6029      97 -44.8531      98 -44.9286      99 -44.9147     100 -44.9356
     101 -44.8076     102 -44.8023     103 -44.9272     104 -44.8644     105 -44.8911
     106 -44.8361     107 -44.8591     108 -44.8213     109 -86.5574     110 -86.5448
     111 -86.5280     112 -86.5681     113 -86.5445     114 -86.5550     115 -86.5575
     116 -86.5456     117 -86.5287     118 -86.6155     119 -86.5354     120 -86.5502
     121 -86.5744     122 -86.5383     123 -86.5275     124 -86.5840     125 -86.5413
     126 -86.5492     127 -36.1066     128 -35.7416     129 -35.9518     130 -35.6852
     131 -35.6269     132 -35.9183
 
 
 
 E-fermi :   2.0688     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0479      2.00000
      2     -36.0366      2.00000
      3     -36.0339      2.00000
      4     -36.0278      2.00000
      5     -36.0060      2.00000
      6     -35.9850      2.00000
      7     -35.9848      2.00000
      8     -35.9698      2.00000
      9     -35.9552      2.00000
     10     -35.9541      2.00000
     11     -35.9403      2.00000
     12     -35.9279      2.00000
     13     -35.9256      2.00000
     14     -35.8558      2.00000
     15     -35.7731      2.00000
     16     -35.7691      2.00000
     17     -35.7670      2.00000
     18     -35.7498      2.00000
     19     -35.7454      2.00000
     20     -35.7363      2.00000
     21     -35.7316      2.00000
     22     -35.7302      2.00000
     23     -35.7295      2.00000
     24     -35.7280      2.00000
     25     -35.7273      2.00000
     26     -35.7266      2.00000
     27     -35.7260      2.00000
     28     -35.7244      2.00000
     29     -35.7020      2.00000
     30     -35.6754      2.00000
     31     -18.3394      2.00000
     32     -18.3105      2.00000
     33     -18.3029      2.00000
     34     -18.2945      2.00000
     35     -18.2731      2.00000
     36     -18.2611      2.00000
     37     -18.2548      2.00000
     38     -18.2499      2.00000
     39     -18.2429      2.00000
     40     -18.2246      2.00000
     41     -18.2199      2.00000
     42     -18.1776      2.00000
     43     -18.1681      2.00000
     44     -18.1590      2.00000
     45     -18.1554      2.00000
     46     -18.1436      2.00000
     47     -18.0726      2.00000
     48     -18.0652      2.00000
     49     -17.5652      2.00000
     50     -17.4487      2.00000
     51     -17.4470      2.00000
     52     -17.3306      2.00000
     53     -17.2902      2.00000
     54     -17.2733      2.00000
     55     -17.2528      2.00000
     56     -17.2499      2.00000
     57     -17.2367      2.00000
     58     -17.2332      2.00000
     59     -17.2250      2.00000
     60     -17.2232      2.00000
     61     -17.2190      2.00000
     62     -17.2005      2.00000
     63     -17.1906      2.00000
     64     -17.1826      2.00000
     65     -17.1812      2.00000
     66     -17.1639      2.00000
     67     -17.1609      2.00000
     68     -17.1526      2.00000
     69     -17.1330      2.00000
     70     -17.1230      2.00000
     71     -17.1152      2.00000
     72     -17.1112      2.00000
     73     -17.0961      2.00000
     74     -17.0892      2.00000
     75     -17.0841      2.00000
     76     -17.0800      2.00000
     77     -17.0762      2.00000
     78     -17.0727      2.00000
     79     -17.0655      2.00000
     80     -17.0565      2.00000
     81     -17.0543      2.00000
     82     -17.0501      2.00000
     83     -17.0418      2.00000
     84     -17.0392      2.00000
     85     -17.0384      2.00000
     86     -17.0344      2.00000
     87     -17.0265      2.00000
     88     -17.0055      2.00000
     89     -16.9957      2.00000
     90     -16.9821      2.00000
     91     -16.9758      2.00000
     92     -16.9622      2.00000
     93     -16.9609      2.00000
     94     -16.9541      2.00000
     95     -16.9364      2.00000
     96     -16.9152      2.00000
     97     -16.9000      2.00000
     98     -16.8969      2.00000
     99     -16.8933      2.00000
    100     -16.8916      2.00000
    101     -16.8905      2.00000
    102     -16.8874      2.00000
    103     -16.8778      2.00000
    104     -16.8760      2.00000
    105     -16.8716      2.00000
    106     -16.8696      2.00000
    107     -16.8671      2.00000
    108     -16.8587      2.00000
    109     -16.8577      2.00000
    110     -16.8532      2.00000
    111     -16.8471      2.00000
    112     -16.8380      2.00000
    113     -16.8364      2.00000
    114     -16.8342      2.00000
    115     -16.8245      2.00000
    116     -16.8092      2.00000
    117     -16.8020      2.00000
    118     -16.7972      2.00000
    119     -16.7937      2.00000
    120     -16.7840      2.00000
    121     -16.7748      2.00000
    122     -16.7430      2.00000
    123     -16.7307      2.00000
    124     -16.7063      2.00000
    125     -16.6983      2.00000
    126     -16.6942      2.00000
    127     -16.6875      2.00000
    128     -16.6836      2.00000
    129     -16.6823      2.00000
    130     -16.6739      2.00000
    131     -16.6442      2.00000
    132     -16.6419      2.00000
    133     -16.6367      2.00000
    134     -16.6274      2.00000
    135     -16.6116      2.00000
    136     -16.6041      2.00000
    137     -16.6003      2.00000
    138     -16.5941      2.00000
    139     -15.5904      2.00000
    140     -15.4545      2.00000
    141     -15.4436      2.00000
    142     -15.4392      2.00000
    143     -15.4249      2.00000
    144     -15.3937      2.00000
    145     -15.3845      2.00000
    146     -15.3807      2.00000
    147     -15.3770      2.00000
    148     -15.3719      2.00000
    149     -15.3615      2.00000
    150     -15.3450      2.00000
    151     -15.3261      2.00000
    152     -15.3235      2.00000
    153     -15.3137      2.00000
    154     -15.3075      2.00000
    155     -15.2755      2.00000
    156     -15.2523      2.00000
    157     -15.2445      2.00000
    158     -15.2344      2.00000
    159     -15.2301      2.00000
    160     -15.2263      2.00000
    161     -15.2082      2.00000
    162     -15.2061      2.00000
    163     -15.2014      2.00000
    164     -15.1972      2.00000
    165     -15.1893      2.00000
    166     -15.1863      2.00000
    167     -15.1844      2.00000
    168     -15.1780      2.00000
    169     -15.1726      2.00000
    170     -15.1697      2.00000
    171     -15.1647      2.00000
    172     -15.1554      2.00000
    173     -15.1466      2.00000
    174     -15.1423      2.00000
    175     -15.1288      2.00000
    176     -15.0991      2.00000
    177     -15.0963      2.00000
    178     -15.0918      2.00000
    179     -15.0903      2.00000
    180     -15.0862      2.00000
    181     -15.0810      2.00000
    182     -15.0586      2.00000
    183     -15.0565      2.00000
    184     -15.0479      2.00000
    185     -15.0432      2.00000
    186     -15.0394      2.00000
    187     -15.0316      2.00000
    188     -15.0135      2.00000
    189     -15.0103      2.00000
    190     -14.9580      2.00000
    191     -14.9484      2.00000
    192     -14.9355      2.00000
    193     -14.9104      2.00000
    194     -14.8084      2.00000
    195     -14.7549      2.00000
    196     -14.6671      2.00000
    197     -14.6464      2.00000
    198     -14.5236      2.00000
    199      -5.3325      2.00000
    200      -5.1878      2.00000
    201      -5.1784      2.00000
    202      -5.0060      2.00000
    203      -5.0035      2.00000
    204      -4.9389      2.00000
    205      -4.9301      2.00000
    206      -4.9219      2.00000
    207      -4.9117      2.00000
    208      -4.9055      2.00000
    209      -4.8951      2.00000
    210      -4.8591      2.00000
    211      -4.8474      2.00000
    212      -4.8294      2.00000
    213      -4.8272      2.00000
    214      -4.8235      2.00000
    215      -4.8135      2.00000
    216      -4.8104      2.00000
    217      -3.2034      2.00000
    218      -3.1354      2.00000
    219      -3.0846      2.00000
    220      -3.0741      2.00000
    221      -3.0418      2.00000
    222      -3.0294      2.00000
    223      -3.0249      2.00000
    224      -3.0184      2.00000
    225      -3.0108      2.00000
    226      -2.9979      2.00000
    227      -2.9923      2.00000
    228      -2.9875      2.00000
    229      -2.9794      2.00000
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    454       8.8311      0.00000
    455       8.8601      0.00000
    456       8.8793      0.00000
    457       8.8900      0.00000
    458       8.9118      0.00000
    459       8.9224      0.00000
    460       8.9297      0.00000
    461       8.9586      0.00000
    462       8.9657      0.00000
    463       8.9892      0.00000
    464       9.0020      0.00000
    465       9.0299      0.00000
    466       9.0557      0.00000
    467       9.0682      0.00000
    468       9.0813      0.00000
    469       9.1250      0.00000
    470       9.1330      0.00000
    471       9.1455      0.00000
    472       9.1538      0.00000
    473       9.1782      0.00000
    474       9.1861      0.00000
    475       9.2048      0.00000
    476       9.2343      0.00000
    477       9.2371      0.00000
    478       9.2525      0.00000
    479       9.2551      0.00000
    480       9.2779      0.00000
    481       9.3081      0.00000
    482       9.3252      0.00000
    483       9.3279      0.00000
    484       9.3371      0.00000
    485       9.3396      0.00000
    486       9.3521      0.00000
    487       9.3587      0.00000
    488       9.3811      0.00000
    489       9.3951      0.00000
    490       9.3996      0.00000
    491       9.4021      0.00000
    492       9.4199      0.00000
    493       9.4274      0.00000
    494       9.4314      0.00000
    495       9.4431      0.00000
    496       9.4528      0.00000
    497       9.4613      0.00000
    498       9.4747      0.00000
    499       9.4793      0.00000
    500       9.4950      0.00000
    501       9.5001      0.00000
    502       9.5030      0.00000
    503       9.5126      0.00000
    504       9.5400      0.00000
    505       9.5654      0.00000
    506       9.5755      0.00000
    507       9.5864      0.00000
    508       9.6158      0.00000
    509       9.6325      0.00000
    510       9.6492      0.00000
    511       9.6752      0.00000
    512       9.6858      0.00000
    513       9.7141      0.00000
    514       9.7271      0.00000
    515       9.7365      0.00000
    516       9.7570      0.00000
    517       9.7624      0.00000
    518       9.7808      0.00000
    519       9.8093      0.00000
    520       9.8203      0.00000
    521       9.8405      0.00000
    522       9.8842      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.072  18.378  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.301  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.025   0.033  10.301  -0.029  -0.027 -12.244   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.82637-16859.78674-15887.29854    29.40549    45.05950   -32.64053
  Hartree  5633.85515  5602.24856  6050.38544    13.97177    26.33725    -5.55153
  E(xc)   -4053.04105 -4053.29573 -4048.68850     0.10369     0.02426    -0.24522
  Local   -2091.08466 -2008.86729 -3352.77015   -41.72218   -71.17124    23.83852
  n-local -2179.81696 -2181.00066 -2195.77873    -0.15457     0.58068     0.99191
  augment  1163.50658  1164.39473  1164.63251    -0.02538    -0.09532     0.82760
  Kinetic 15118.06838 15134.03497 15064.84468    -0.89716    -0.95984    12.27919
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.37782   -43.31106   -45.71217     0.68167    -0.22472    -0.50005
  in kB     -46.32949   -42.35271   -44.70070     0.66659    -0.21975    -0.48898
  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
 -----------------------------------------------------------------------------------------------
   0.969E+02 0.564E+01 0.102E+03   -.116E+03 0.263E+01 -.128E+03   0.190E+02 -.828E+01 0.264E+02   0.521E-03 0.337E-04 -.228E-04
   0.812E+02 -.275E+01 0.946E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.610E-03 0.345E-04 0.102E-02
   0.929E+02 0.513E+01 0.108E+03   -.111E+03 0.407E+01 -.134E+03   0.177E+02 -.920E+01 0.269E+02   -.250E-03 -.204E-03 0.386E-03
   -.796E+02 0.462E+01 -.108E+03   0.977E+02 -.138E+02 0.134E+03   -.181E+02 0.915E+01 -.258E+02   -.203E-03 0.632E-03 -.129E-03
   -.854E+02 0.224E+01 -.955E+02   0.101E+03 -.133E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.466E-03 -.121E-03 -.100E-02
   -.896E+02 -.239E+00 -.999E+02   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.253E-03 0.229E-03 0.726E-04
   -.521E+02 0.792E+02 0.102E+03   0.528E+02 -.987E+02 -.129E+03   -.691E+00 0.196E+02 0.270E+02   -.294E-03 0.345E-03 0.543E-03
   -.396E+02 0.697E+02 0.905E+02   0.383E+02 -.882E+02 -.119E+03   0.134E+01 0.185E+02 0.281E+02   -.210E-03 0.295E-03 -.394E-03
   -.506E+02 0.762E+02 0.109E+03   0.511E+02 -.956E+02 -.136E+03   -.500E+00 0.195E+02 0.272E+02   -.145E-03 0.218E-03 -.384E-03
   0.408E+02 -.713E+02 -.110E+03   -.399E+02 0.898E+02 0.139E+03   -.919E+00 -.185E+02 -.282E+02   -.225E-03 -.189E-03 0.196E-04
   0.409E+02 -.724E+02 -.952E+02   -.390E+02 0.911E+02 0.123E+03   -.189E+01 -.186E+02 -.278E+02   -.764E-04 -.395E-03 -.366E-04
   0.441E+02 -.748E+02 -.101E+03   -.432E+02 0.940E+02 0.129E+03   -.843E+00 -.192E+02 -.276E+02   0.174E-03 -.283E-03 -.246E-03
   -.431E+02 -.882E+02 0.101E+03   0.603E+02 0.989E+02 -.128E+03   -.172E+02 -.107E+02 0.267E+02   0.823E-03 -.135E-03 0.181E-03
   -.421E+02 -.699E+02 0.874E+02   0.597E+02 0.776E+02 -.115E+03   -.175E+02 -.764E+01 0.275E+02   0.433E-04 -.231E-03 -.334E-03
   -.423E+02 -.822E+02 0.109E+03   0.591E+02 0.924E+02 -.136E+03   -.169E+02 -.102E+02 0.271E+02   -.381E-03 -.284E-03 0.126E-03
   0.411E+02 0.764E+02 -.110E+03   -.584E+02 -.855E+02 0.138E+03   0.172E+02 0.913E+01 -.278E+02   0.295E-03 0.121E-04 0.332E-03
   0.444E+02 0.720E+02 -.956E+02   -.619E+02 -.796E+02 0.123E+03   0.175E+02 0.756E+01 -.277E+02   0.340E-03 0.350E-03 -.730E-03
   0.431E+02 0.781E+02 -.101E+03   -.606E+02 -.869E+02 0.128E+03   0.174E+02 0.880E+01 -.274E+02   0.207E-03 0.417E-04 0.242E-03
   -.873E+02 -.165E+01 0.981E+02   0.102E+03 -.935E+01 -.126E+03   -.152E+02 0.110E+02 0.275E+02   -.368E-03 0.686E-03 0.356E-03
   -.100E+03 -.878E+01 0.102E+03   0.118E+03 -.372E+00 -.129E+03   -.176E+02 0.915E+01 0.268E+02   -.180E-03 0.862E-04 0.466E-03
   -.921E+02 -.509E+01 0.104E+03   0.109E+03 -.460E+01 -.131E+03   -.168E+02 0.969E+01 0.271E+02   -.358E-03 0.263E-03 0.257E-03
   0.837E+02 0.170E+01 -.107E+03   -.988E+02 0.897E+01 0.135E+03   0.152E+02 -.107E+02 -.280E+02   -.301E-04 0.210E-03 0.286E-03
   0.988E+02 0.986E+01 -.108E+03   -.116E+03 -.139E-01 0.135E+03   0.168E+02 -.985E+01 -.271E+02   0.240E-03 -.438E-03 -.659E-03
   0.885E+02 0.274E+01 -.993E+02   -.105E+03 0.780E+01 0.127E+03   0.161E+02 -.105E+02 -.274E+02   0.297E-03 0.105E-03 -.251E-03
   0.444E+02 -.833E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.161E+01 -.207E+02 0.267E+02   -.117E-03 -.125E-03 0.693E-03
   0.587E+02 -.883E+02 0.997E+02   -.602E+02 0.109E+03 -.126E+03   0.152E+01 -.206E+02 0.261E+02   -.219E-03 -.179E-03 -.401E-03
   0.502E+02 -.811E+02 0.104E+03   -.508E+02 0.101E+03 -.130E+03   0.650E+00 -.202E+02 0.268E+02   0.891E-05 -.378E-03 0.718E-03
   -.437E+02 0.775E+02 -.973E+02   0.423E+02 -.974E+02 0.124E+03   0.140E+01 0.199E+02 -.269E+02   0.118E-03 0.408E-03 -.336E-03
   -.571E+02 0.861E+02 -.109E+03   0.590E+02 -.107E+03 0.135E+03   -.192E+01 0.207E+02 -.263E+02   -.288E-03 -.639E-04 0.477E-03
   -.456E+02 0.779E+02 -.977E+02   0.450E+02 -.977E+02 0.125E+03   0.680E+00 0.198E+02 -.271E+02   -.210E-03 -.123E-03 0.119E-03
   0.395E+02 0.833E+02 0.102E+03   -.558E+02 -.945E+02 -.129E+03   0.163E+02 0.112E+02 0.270E+02   0.266E-03 -.258E-03 0.262E-03
   0.464E+02 0.928E+02 0.100E+03   -.632E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   0.429E-03 -.745E-05 0.245E-04
   0.422E+02 0.830E+02 0.104E+03   -.589E+02 -.935E+02 -.131E+03   0.167E+02 0.105E+02 0.270E+02   0.884E-04 -.266E-03 0.892E-03
   -.416E+02 -.758E+02 -.917E+02   0.590E+02 0.844E+02 0.118E+03   -.174E+02 -.859E+01 -.267E+02   0.411E-03 0.279E-03 0.765E-04
   -.447E+02 -.906E+02 -.110E+03   0.611E+02 0.103E+03 0.137E+03   -.164E+02 -.122E+02 -.265E+02   0.163E-03 -.340E-03 -.100E-03
   -.430E+02 -.777E+02 -.979E+02   0.602E+02 0.870E+02 0.125E+03   -.172E+02 -.930E+01 -.272E+02   0.586E-04 -.329E-03 0.242E-03
   -.651E+02 -.280E+02 -.767E+01   0.913E+02 0.474E+02 0.874E+01   -.261E+02 -.194E+02 -.106E+01   -.259E-03 -.278E-03 -.368E-04
   -.634E+02 -.234E+02 -.122E+02   0.887E+02 0.427E+02 0.124E+02   -.253E+02 -.193E+02 -.254E+00   0.759E-04 -.100E-03 0.244E-03
   -.631E+02 -.261E+02 0.313E+01   0.888E+02 0.456E+02 -.291E+01   -.257E+02 -.196E+02 -.214E+00   0.264E-03 0.306E-04 0.111E-03
   0.552E+02 0.350E+02 -.240E+01   -.803E+02 -.555E+02 0.225E+01   0.251E+02 0.205E+02 0.154E+00   0.425E-03 0.299E-03 -.122E-04
   0.655E+02 0.232E+02 0.834E+01   -.913E+02 -.422E+02 -.844E+01   0.258E+02 0.191E+02 0.956E-01   -.593E-04 -.786E-04 -.651E-03
   0.630E+02 0.245E+02 0.651E+01   -.887E+02 -.438E+02 -.693E+01   0.256E+02 0.193E+02 0.419E+00   0.432E-03 0.157E-03 0.491E-03
   0.537E+02 -.418E+02 0.370E+01   -.834E+02 0.546E+02 -.367E+01   0.297E+02 -.128E+02 -.312E-01   -.553E-03 0.574E-03 -.315E-03
   0.550E+02 -.464E+02 -.191E+01   -.843E+02 0.592E+02 0.902E+00   0.293E+02 -.127E+02 0.101E+01   0.676E-04 -.373E-03 0.249E-03
   0.540E+02 -.418E+02 0.577E+01   -.838E+02 0.542E+02 -.596E+01   0.298E+02 -.125E+02 0.188E+00   0.387E-03 -.227E-03 0.202E-03
   -.555E+02 0.478E+02 -.520E+01   0.857E+02 -.597E+02 0.552E+01   -.302E+02 0.119E+02 -.317E+00   0.190E-03 0.312E-03 0.255E-03
   -.520E+02 0.420E+02 0.741E+00   0.813E+02 -.548E+02 0.673E-02   -.293E+02 0.128E+02 -.739E+00   -.908E-03 0.144E-03 -.192E-03
   -.536E+02 0.451E+02 0.270E+00   0.832E+02 -.578E+02 0.590E-01   -.295E+02 0.127E+02 -.327E+00   -.239E-03 0.555E-04 0.811E-04
   0.125E+02 0.679E+02 0.239E+01   -.836E+01 -.997E+02 -.255E+01   -.411E+01 0.317E+02 0.159E+00   -.306E-03 0.494E-03 0.275E-03
   0.106E+02 0.659E+02 -.510E+01   -.770E+01 -.979E+02 0.474E+01   -.292E+01 0.321E+02 0.361E+00   -.286E-03 0.401E-03 -.439E-04
   0.950E+01 0.678E+02 0.584E+01   -.548E+01 -.999E+02 -.588E+01   -.402E+01 0.320E+02 0.466E-01   -.311E-05 0.281E-03 0.348E-04
   -.204E+01 -.651E+02 -.568E+01   -.185E+01 0.973E+02 0.549E+01   0.389E+01 -.322E+02 0.184E+00   0.122E-03 -.557E-03 -.761E-04
   -.156E+02 -.685E+02 0.201E+01   0.122E+02 0.100E+03 -.152E+01   0.335E+01 -.319E+02 -.497E+00   0.922E-04 -.328E-03 -.235E-03
   -.928E+01 -.663E+02 0.102E+01   0.549E+01 0.982E+02 -.106E+01   0.379E+01 -.319E+02 0.428E-01   0.133E-03 -.444E-03 0.104E-03
   -.824E+02 0.112E+02 0.134E+02   0.110E+03 0.384E+01 -.158E+02   -.281E+02 -.150E+02 0.238E+01   -.293E-03 -.332E-03 0.462E-03
   -.922E+02 0.160E+02 -.353E+01   0.121E+03 -.179E+01 0.360E+01   -.291E+02 -.142E+02 -.663E-01   -.647E-03 0.133E-03 0.963E-04
   -.850E+02 0.124E+02 0.958E+01   0.113E+03 0.253E+01 -.105E+02   -.283E+02 -.149E+02 0.928E+00   -.258E-03 0.374E-04 -.277E-03
   0.902E+02 -.155E+02 -.174E+02   -.119E+03 0.114E+01 0.201E+02   0.288E+02 0.143E+02 -.269E+01   0.624E-03 0.941E-03 -.163E-03
   0.889E+02 -.117E+02 0.543E+01   -.118E+03 -.295E+01 -.637E+01   0.288E+02 0.146E+02 0.943E+00   0.367E-03 -.774E-04 -.689E-03
   0.861E+02 -.120E+02 -.748E+00   -.114E+03 -.295E+01 0.816E+00   0.284E+02 0.150E+02 -.661E-01   0.173E-03 0.481E-03 0.339E-03
   0.306E+02 -.813E+02 -.105E+00   -.578E+02 0.986E+02 -.306E+00   0.272E+02 -.174E+02 0.416E+00   0.382E-04 -.615E-04 0.278E-03
   0.364E+02 -.791E+02 -.203E+02   -.637E+02 0.960E+02 0.225E+02   0.273E+02 -.169E+02 -.220E+01   0.258E-03 0.595E-03 0.319E-03
   0.320E+02 -.800E+02 0.342E+01   -.592E+02 0.971E+02 -.346E+01   0.271E+02 -.170E+02 0.349E-01   0.110E-03 -.140E-03 -.772E-04
   -.357E+02 0.698E+02 0.108E+02   0.630E+02 -.858E+02 -.129E+02   -.273E+02 0.160E+02 0.207E+01   -.187E-03 0.141E-04 0.675E-04
   -.335E+02 0.824E+02 0.135E+02   0.606E+02 -.998E+02 -.156E+02   -.272E+02 0.174E+02 0.206E+01   -.643E-03 -.134E-03 -.772E-03
   -.336E+02 0.790E+02 0.748E+01   0.607E+02 -.961E+02 -.845E+01   -.271E+02 0.171E+02 0.969E+00   -.433E-04 0.235E-03 0.264E-03
   0.550E+02 0.731E+02 0.370E+01   -.564E+02 -.106E+03 -.452E+01   0.140E+01 0.324E+02 0.825E+00   0.414E-03 -.545E-03 -.679E-04
   0.508E+02 0.670E+02 -.153E+02   -.521E+02 -.991E+02 0.174E+02   0.136E+01 0.320E+02 -.210E+01   0.452E-04 -.191E-03 -.105E-03
   0.529E+02 0.676E+02 0.557E+01   -.541E+02 -.996E+02 -.589E+01   0.118E+01 0.320E+02 0.322E+00   0.115E-03 0.248E-03 0.157E-03
   -.405E+02 -.686E+02 -.446E+01   0.407E+02 0.100E+03 0.369E+01   -.182E+00 -.318E+02 0.774E+00   -.293E-03 0.241E-03 0.477E-04
   -.548E+02 -.700E+02 0.119E+02   0.564E+02 0.102E+03 -.139E+02   -.160E+01 -.322E+02 0.194E+01   0.423E-03 -.580E-03 -.279E-03
   -.519E+02 -.687E+02 0.514E+01   0.531E+02 0.101E+03 -.580E+01   -.127E+01 -.320E+02 0.655E+00   0.839E-04 -.298E-03 0.166E-03
   -.293E+01 -.372E+00 0.310E+02   0.466E+01 0.566E+00 -.629E+02   -.172E+01 -.197E+00 0.319E+02   0.110E-03 -.873E-04 0.716E-04
   0.694E+01 -.866E-01 -.666E+02   -.119E+02 -.560E+00 0.985E+02   0.499E+01 0.648E+00 -.319E+02   -.172E-03 -.775E-04 0.722E-03
   -.736E-01 -.636E-01 0.304E+02   0.285E+00 0.114E+00 -.631E+02   -.210E+00 -.501E-01 0.327E+02   -.181E-03 -.186E-04 -.296E-03
   -.441E+02 -.531E+01 0.360E+02   0.678E+02 0.740E+01 -.586E+02   -.237E+02 -.209E+01 0.225E+02   -.827E-04 0.284E-03 -.101E-02
   -.758E-01 0.361E+00 0.440E+02   0.357E+00 -.276E+00 -.765E+02   -.284E+00 -.848E-01 0.325E+02   -.278E-03 0.637E-04 -.149E-02
   0.179E+00 -.181E+00 0.321E+02   0.298E+00 0.256E+00 -.650E+02   -.479E+00 -.736E-01 0.330E+02   0.101E-03 -.258E-04 0.496E-03
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   -.971E+02 0.681E+02 0.905E+01   0.968E+02 -.662E+02 -.891E+01   0.288E+00 -.195E+01 -.134E+00   -.265E-03 0.123E-03 -.854E-04
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   -.967E+02 0.674E+02 0.110E+02   0.962E+02 -.654E+02 -.109E+02   0.466E+00 -.203E+01 -.933E-01   -.109E-03 0.157E-03 -.786E-04
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   0.102E+03 -.665E+02 0.205E+02   -.102E+03 0.644E+02 -.202E+02   -.977E-01 0.212E+01 -.273E+00   -.168E-04 0.278E-03 -.986E-03
   0.915E+02 -.697E+02 0.666E+01   -.913E+02 0.676E+02 -.659E+01   -.254E+00 0.210E+01 -.666E-01   0.727E-04 0.331E-03 0.537E-03
   -.144E+02 -.117E+03 0.605E+01   0.128E+02 0.116E+03 -.590E+01   0.164E+01 0.126E+01 -.152E+00   -.670E-04 -.230E-03 0.245E-03
   -.135E+02 -.113E+03 -.264E+02   0.117E+02 0.112E+03 0.267E+02   0.181E+01 0.921E+00 -.248E+00   0.178E-03 0.143E-03 0.130E-04
   -.107E+02 -.117E+03 0.127E+02   0.914E+01 0.116E+03 -.125E+02   0.153E+01 0.139E+01 -.181E+00   -.380E-03 -.507E-04 0.840E-04
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   0.132E+02 0.120E+03 0.195E+02   -.114E+02 -.119E+03 -.193E+02   -.186E+01 -.113E+01 -.163E+00   -.373E-03 -.164E-03 -.888E-03
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   -.989E+01 -.843E+01 -.610E+02   0.967E+01 0.849E+01 0.612E+02   0.228E+00 -.620E-01 -.234E+00   -.274E-03 -.303E-04 0.190E-03
   -.184E+00 -.220E+01 -.365E+02   0.132E+00 0.215E+01 0.369E+02   0.507E-01 0.563E-01 -.476E+00   0.327E-03 0.114E-03 -.726E-03
   0.147E+01 -.378E+01 -.493E+02   -.145E+01 0.368E+01 0.495E+02   -.146E-01 0.968E-01 -.196E+00   0.673E-04 0.165E-04 0.460E-03
   0.229E+01 0.799E+01 0.321E+02   -.220E+01 -.798E+01 -.325E+02   -.856E-01 -.140E-01 0.439E+00   -.547E-04 -.123E-03 0.240E-03
   -.112E+01 0.709E+00 0.633E+02   0.109E+01 -.664E+00 -.634E+02   0.230E-01 -.421E-01 0.903E-01   -.302E-04 -.161E-03 -.531E-03
   0.177E+01 0.821E+01 0.538E+02   -.178E+01 -.815E+01 -.539E+02   0.854E-02 -.566E-01 0.102E+00   -.144E-03 -.667E-04 0.349E-03
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   -.700E+01 -.789E+01 -.529E+02   0.683E+01 0.782E+01 0.529E+02   0.169E+00 0.699E-01 -.252E-01   0.435E-04 -.340E-03 -.495E-03
   0.258E+00 -.130E+01 -.495E+02   -.260E+00 0.125E+01 0.496E+02   0.486E-02 0.498E-01 -.476E-01   -.115E-03 -.744E-04 0.452E-03
   0.153E+02 0.481E+01 0.464E+02   -.149E+02 -.462E+01 -.467E+02   -.436E+00 -.200E+00 0.298E+00   -.205E-03 0.729E-04 0.203E-05
   -.245E+01 0.179E+01 0.471E+02   0.236E+01 -.175E+01 -.471E+02   0.880E-01 -.428E-01 -.546E-02   -.817E-04 0.480E-04 -.485E-03
   0.446E+00 0.100E+01 0.540E+02   -.434E+00 -.996E+00 -.543E+02   -.906E-02 -.962E-03 0.301E+00   0.322E-03 0.484E-04 0.689E-03
   0.103E+02 0.386E+02 0.197E+01   -.114E+02 -.380E+02 -.186E+01   0.112E+01 -.671E+00 -.107E+00   0.184E-03 -.430E-04 -.654E-04
   0.847E+01 0.425E+02 -.388E+01   -.935E+01 -.417E+02 0.387E+01   0.884E+00 -.772E+00 -.175E-01   -.847E-04 0.170E-03 0.323E-04
   0.104E+02 0.414E+02 0.582E+01   -.114E+02 -.407E+02 -.573E+01   0.106E+01 -.646E+00 -.794E-01   -.107E-04 0.413E-03 0.137E-03
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   -.989E+01 -.406E+02 0.378E+01   0.110E+02 0.398E+02 -.353E+01   -.109E+01 0.793E+00 -.248E+00   0.329E-03 0.831E-04 -.325E-03
   -.871E+01 -.410E+02 0.137E+01   0.977E+01 0.402E+02 -.118E+01   -.106E+01 0.738E+00 -.181E+00   0.414E-05 0.211E-03 0.265E-03
   -.416E+02 -.140E+02 0.144E+01   0.415E+02 0.129E+02 -.129E+01   0.126E+00 0.115E+01 -.151E+00   -.844E-05 0.223E-04 0.121E-04
   -.375E+02 -.110E+02 -.103E+02   0.374E+02 0.970E+01 0.101E+02   0.119E+00 0.134E+01 0.248E+00   -.872E-04 0.121E-03 0.196E-04
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   0.320E+02 -.300E+02 0.387E+01   -.310E+02 0.303E+02 -.377E+01   -.100E+01 -.351E+00 -.986E-01   0.287E-03 -.161E-03 -.943E-04
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   0.307E+02 -.294E+02 0.546E+01   -.296E+02 0.300E+02 -.526E+01   -.114E+01 -.594E+00 -.177E+00   0.610E-04 -.143E-03 -.130E-03
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   -.300E+02 0.269E+02 0.451E+01   0.288E+02 -.274E+02 -.438E+01   0.121E+01 0.515E+00 -.114E+00   0.331E-03 -.769E-04 -.422E-03
   -.310E+02 0.288E+02 0.289E+01   0.298E+02 -.294E+02 -.279E+01   0.122E+01 0.555E+00 -.852E-01   0.173E-03 -.490E-04 0.170E-03
   0.358E+02 0.619E+00 -.488E+02   -.415E+02 -.115E+01 0.540E+02   0.567E+01 0.530E+00 -.521E+01   -.237E-04 0.274E-04 -.288E-04
   0.461E+00 0.208E+00 -.708E+02   -.524E+00 -.233E+00 0.787E+02   0.609E-01 0.229E-01 -.789E+01   -.448E-04 -.192E-05 -.197E-04
   0.966E+00 0.111E+00 -.755E+02   -.107E+01 -.122E+00 0.833E+02   0.105E+00 0.141E-01 -.786E+01   0.202E-05 0.219E-05 0.216E-04
   0.225E+01 0.114E+00 -.725E+02   -.263E+01 -.151E+00 0.803E+02   0.388E+00 0.342E-01 -.779E+01   0.347E-04 -.802E-05 0.158E-04
   -.104E+02 -.133E+01 0.634E+02   0.116E+02 0.148E+01 -.711E+02   -.123E+01 -.147E+00 0.763E+01   0.568E-04 0.121E-04 0.778E-04
   0.320E+00 0.772E-01 -.747E+02   -.360E+00 -.883E-01 0.826E+02   0.409E-01 0.108E-01 -.786E+01   0.500E-06 0.878E-05 0.334E-04
 -----------------------------------------------------------------------------------------------
   0.157E+02 0.125E-01 -.900E+02   -.139E-12 0.562E-13 -.171E-12   -.157E+02 -.234E-01 0.900E+02   -.139E-02 0.984E-03 0.119E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75432      0.63054      0.49426         0.000281     -0.004251     -0.008880
      2.91690      0.73986      7.34690        -0.007343     -0.002344      0.004981
      2.83197      0.67182     14.27960        -0.014120      0.003599     -0.002867
      2.05963      7.63566      6.32735         0.001489     -0.000687     -0.006246
      1.86199      7.53560     13.32645         0.006043     -0.006663      0.002870
      1.90504      7.56162     20.21490         0.002469      0.001287      0.001748
      7.54159      2.14293      0.44281        -0.000438     -0.008287     -0.010879
      7.46551      2.21100      7.30724        -0.001431      0.003383     -0.006932
      7.53883      2.13513     14.26637        -0.003874      0.002744      0.004383
     -2.69894      6.10459      6.42181        -0.003322     -0.001128     -0.004572
     -2.64939      6.07047     13.33768        -0.003232     -0.012788     -0.014309
     -2.70123      6.10866     20.22692         0.005489      0.010216      0.012663
      3.95392      5.44915      0.42141         0.007008     -0.003131      0.006200
      3.95951      5.33229      7.29741        -0.002501      0.002729     -0.006659
      3.95348      5.45532     14.25877         0.006221     -0.002310     -0.009418
      0.83554      2.88533      6.42805        -0.002608      0.001354     -0.001507
      0.83277      2.94498     13.34792         0.001973     -0.002884      0.011998
      0.81206      2.87339     20.23446         0.001142     -0.002633      0.000707
      1.82648      7.52968      3.83620        -0.002008      0.000025     -0.008323
      1.95339      7.59315     10.82587        -0.001809      0.000174      0.007905
      1.90547      7.57250     17.71306         0.007703      0.000792     -0.010425
      2.95124      0.72817      2.99343         0.000721      0.003445      0.007082
      2.90489      0.71732      9.85280        -0.009377      0.003064      0.013114
      2.91949      0.72756     16.78179        -0.002747     -0.002273      0.003858
     -2.81521      6.21524      3.92544        -0.002222      0.009932     -0.016378
     -2.79982      6.18926     10.84473         0.000348      0.007984     -0.005967
     -2.76741      6.16920     17.72513        -0.000366      0.006739     -0.001179
      7.45866      2.15052      2.94160         0.004444     -0.004367      0.001958
      7.60922      2.06981      9.80683        -0.002533      0.014090     -0.002318
      7.49323      2.13317     16.76892        -0.002319     -0.005877      0.001067
      0.85121      2.76647      3.92848        -0.000692     -0.009889      0.000430
      0.84636      2.74312     10.85704        -0.004450     -0.003292     -0.005805
      0.83742      2.78783     17.73320        -0.002155     -0.002913      0.001173
      3.94832      5.35373      2.91935        -0.000222     -0.000223     -0.018387
      3.93927      5.56002      9.79018        -0.002811     -0.010528      0.006893
      3.94942      5.41734     16.76097         0.002702      0.004596      0.008475
     -0.83884      4.03276      1.72132         0.005708      0.001410     -0.001853
     -0.84532      4.04374      8.61244        -0.007996     -0.013380      0.003411
     -0.84850      4.03484     15.53258        -0.006662     -0.007004      0.001307
      5.63904      4.24243      5.12816        -0.003656     -0.002435     -0.002205
      5.62237      4.24208     12.05170        -0.006501     -0.002604      0.001523
      5.62611      4.24365     18.95148        -0.004080     -0.010757     -0.003162
      1.71252      5.50136      1.66306        -0.001504      0.007777     -0.002300
      1.71390      5.54396      8.54358         0.009342     -0.003391     -0.001361
      1.71166      5.51552     15.50450         0.015520     -0.006867      0.004368
      3.08671      2.78788      5.17296         0.006066     -0.000686     -0.003426
      3.07597      2.74388     12.09717         0.012298     -0.005616      0.008038
      3.06318      2.73587     18.99484         0.014528     -0.004256      0.001385
     -0.85716      6.98867      1.71026        -0.004106      0.019219     -0.004445
     -0.87662      6.98993      8.59585        -0.001502      0.002552      0.005745
     -0.85215      6.99237     15.52328         0.003150     -0.000049      0.005634
      5.67414      1.29412      5.11869        -0.005951     -0.001266     -0.002581
      5.66038      1.28083     12.07030        -0.005941      0.031164      0.000564
      5.64265      1.28027     18.96846        -0.003881      0.006677     -0.000272
      5.00142      1.03715      1.59217         0.018381     -0.002410      0.000616
      5.07051      1.00273      8.60809         0.002917      0.013475      0.000547
      5.02822      1.03342     15.46979         0.001622      0.003073     -0.006270
     -0.21906      7.26689      5.25364        -0.028882     -0.008690      0.002026
     -0.24946      7.25062     12.00818         0.004577     -0.002037     -0.001542
     -0.25032      7.24235     18.96882        -0.000532      0.012669      0.002547
      6.15172      3.85628      1.65940         0.000419     -0.000735      0.004959
      6.15285      3.82124      8.70575        -0.000749      0.006506      0.004071
      6.14784      3.83070     15.50738        -0.009958      0.009236     -0.001208
     -1.36180      4.48774      5.05530        -0.001162     -0.002912     -0.000888
     -1.36909      4.42423     11.95626         0.006189     -0.008330     -0.008795
     -1.36979      4.44016     18.91660        -0.002193     -0.004865      0.001873
      3.14823      3.37781      1.61702         0.006435      0.003618      0.006686
      3.15354      3.41927      8.69135         0.005135     -0.001993      0.007594
      3.16644      3.40343     15.49147        -0.001922     -0.009309     -0.005028
      1.60156      4.86917      5.10628         0.001620     -0.012341      0.003348
      1.64386      4.86933     11.97065         0.004040      0.002694     -0.004740
      1.62130      4.85945     18.93903         0.006191     -0.000709     -0.005563
      4.74763      8.26840      1.96866         0.003358     -0.001738      0.001528
      0.05861      0.00065      8.32642         0.003309      0.001312      0.011406
      0.00538     -0.00046     15.73728         0.000793     -0.000035     -0.004286
      4.67970      8.26694      5.29282         0.017556     -0.001400     -0.031895
      0.01042      0.00233     12.44265        -0.002976     -0.000332     -0.015354
      4.77414      8.27031     19.18865        -0.001703      0.001141      0.006936
      1.17489      2.06012      1.69255         0.003296      0.000797      0.006004
      1.20462      2.06270      8.63804        -0.000918     -0.002843      0.003918
      1.20406      2.07782     15.50876        -0.003095      0.004776     -0.010647
      3.61000      6.06325      5.07903        -0.008886     -0.010040      0.003405
      3.60538      6.23120     12.04141        -0.000237     -0.000591     -0.008274
      3.57670      6.19824     18.94298        -0.004301     -0.000665     -0.004994
      7.14440      0.01266      1.66506         0.000118     -0.003158      0.006411
      2.46155      8.26187      8.61167        -0.009711     -0.000574     -0.001530
      2.38127      8.27064     15.49851        -0.002600     -0.000009     -0.003785
      2.34929      0.00874      5.17936        -0.001334      0.002992      0.009320
     -2.40687      8.27109     12.05630        -0.002056     -0.002368     -0.002910
      2.39106      0.00175     18.96610         0.003030      0.003128      0.001654
     -3.59136      6.22119      1.67438         0.004700      0.002402      0.006693
     -3.57901      6.20008      8.62347        -0.001499      0.007458      0.003193
     -3.57117      6.19467     15.50059         0.003469     -0.001267     -0.010906
     -1.20867      2.15620      5.10612        -0.000444      0.008939      0.001452
     -1.16713      2.04756     12.05212         0.002147     -0.000559     -0.007685
     -1.19504      2.07575     18.95346        -0.002367      0.002473     -0.001471
     -0.03595      5.48102      6.87567         0.004054      0.002967      0.010912
     -0.00567      5.50042     13.77368        -0.000364     -0.002402     -0.002259
     -0.01665      5.49483     20.69647         0.004153      0.001638      0.003633
      4.80698      2.76288      6.88060         0.002271      0.002489      0.009375
      4.79691      2.77054     13.77551         0.001672      0.002496     -0.013823
      4.80267      2.78658     20.66008        -0.001575     -0.001753      0.007148
      4.76720      2.73044      3.40164        -0.001159      0.001607      0.005806
      4.75928      2.70900     10.36279        -0.000155     -0.001680     -0.004393
      4.76485      2.74157     17.23890         0.002756      0.000981     -0.001477
      0.05021      5.58994      3.39863         0.006379     -0.002886      0.005130
      0.02404      5.54057     10.29229         0.002652      0.003978     -0.009499
      0.01574      5.52881     17.21828         0.002589      0.004094     -0.011468
      3.65797      0.24546      1.69637        -0.016594     -0.011517      0.002544
      3.69889      0.25429      8.59867        -0.000265     -0.019915     -0.024365
      3.67660      0.24929     15.51223         0.004533     -0.013144      0.008507
      1.13586      8.03562      5.13576         0.043217      0.007165      0.001504
      1.10955      8.01965     12.05976        -0.017119     -0.019444     -0.001309
      1.10440      8.02136     18.96785        -0.001059     -0.014816      0.004423
      7.50059      3.06977      1.69047        -0.011360      0.009586      0.003035
      7.51145      3.05485      8.61000         0.010530     -0.004549      0.008943
      7.50408      3.05437     15.51936         0.025670      0.001483      0.005444
     -2.72901      5.24184      5.13136         0.007438     -0.014414      0.015240
     -2.71674      5.20851     12.04687        -0.004481      0.020294      0.036017
     -2.72327      5.22075     18.95418         0.016032     -0.001997     -0.004905
      3.15415      4.93833      1.65122        -0.007472      0.001669      0.002015
      3.15919      4.97702      8.58099        -0.002598      0.001197     -0.004508
      3.16067      4.96634     15.50248        -0.017444      0.009370      0.017453
      1.62725      3.30557      5.16081         0.000410      0.028064      0.001167
      1.63398      3.31087     12.06889        -0.017283      0.009034      0.010844
      1.61798      3.29719     18.97628        -0.011999      0.002349      0.008432
      3.95932      8.19963      5.95764        -0.023010     -0.004409     -0.000661
      0.00252     -0.00052     13.42081        -0.002134     -0.001955     -0.003202
      4.76053      8.26839     20.16683         0.001112      0.003158      0.000871
      4.69778      8.26399      2.94933         0.001126     -0.002853     -0.004443
      0.21292      0.01941      7.35681        -0.002971     -0.002595     -0.006928
      4.77597      8.27057     16.71572         0.000388     -0.000240     -0.000444
 -----------------------------------------------------------------------------------
    total drift:                                0.006585     -0.009941      0.003979


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61282479 eV

  energy  without entropy=     -934.61282479  energy(sigma->0) =     -934.61282479
 
 d Force = 0.2251270E-03[ 0.111E-04, 0.439E-03]  d Energy = 0.2372616E-03-0.121E-04
 d Force =-0.9917817E+00[-0.994E+00,-0.989E+00]  d Ewald  =-0.9917814E+00-0.291E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.37782      0.68167     -0.50005
      0.68167    -43.31106     -0.22472
     -0.50005     -0.22472    -45.71217
  FORCES: max atom, RMS     0.043833    0.013869
  FORCE total and by dimension    0.159344    0.043217
  Stress total and by dimension   78.813949   47.377819


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


    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   :      61346.42 KBytes
  max/ min on nodes  :       5748.17       4785.88

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.69: real time   10.74


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1378072E-03  (-0.4229229E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8628149 magnetization 

 Broyden mixing:
  rms(total) = 0.60347E-02    rms(broyden)= 0.60130E-02
  rms(prec ) = 0.61258E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43958382
  -Hartree energ DENC   =    -17286.48075167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63361787
  PAW double counting   =    101765.10500748  -101761.38385889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.69479630
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61296294 eV

  energy without entropy =     -934.61296294  energy(sigma->0) =     -934.61296294


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




----------------------------------------- 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    0.05
    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) :-0.1062242E-03  (-0.1275467E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8628279 magnetization 

 Broyden mixing:
  rms(total) = 0.21793E-02    rms(broyden)= 0.21712E-02
  rms(prec ) = 0.22901E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  1.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43958382
  -Hartree energ DENC   =    -17286.47354844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63326903
  PAW double counting   =    101766.97583210  -101763.25522213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.70121829
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61306916 eV

  energy without entropy =     -934.61306916  energy(sigma->0) =     -934.61306916


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




----------------------------------------- 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    0.93: real time    0.94
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5273
 total energy-change (2. order) : 0.1219718E-04  (-0.4298826E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8628173 magnetization 

 Broyden mixing:
  rms(total) = 0.12931E-02    rms(broyden)= 0.12920E-02
  rms(prec ) = 0.13653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  1.0459  2.1590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43958382
  -Hartree energ DENC   =    -17286.47791258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63359638
  PAW double counting   =    101767.31628585  -101763.59607325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.69677192
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61305697 eV

  energy without entropy =     -934.61305697  energy(sigma->0) =     -934.61305697


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




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

 eigenvalue-minimisations  :  4075
 total energy-change (2. order) : 0.2214219E-05  (-0.2636385E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8628297 magnetization 

 Broyden mixing:
  rms(total) = 0.39650E-03    rms(broyden)= 0.39579E-03
  rms(prec ) = 0.42249E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3389
  2.1539  0.9314  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43958382
  -Hartree energ DENC   =    -17286.47542091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63347966
  PAW double counting   =    101767.76481221  -101764.04495109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.69879320
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61305475 eV

  energy without entropy =     -934.61305475  energy(sigma->0) =     -934.61305475


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




----------------------------------------- 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    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  :  2584
 total energy-change (2. order) : 0.6072369E-06  (-0.1634854E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8628297 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.43958382
  -Hartree energ DENC   =    -17286.47387641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63340278
  PAW double counting   =    101767.83379273  -101764.11391563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.70027619
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61305415 eV

  energy without entropy =     -934.61305415  energy(sigma->0) =     -934.61305415


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




 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 -71.4958       2 -71.4832       3 -71.4793       4 -71.5746       5 -71.4627
       6 -71.4794       7 -71.5234       8 -71.4665       9 -71.4844      10 -71.5376
      11 -71.4532      12 -71.4746      13 -71.5388      14 -71.4720      15 -71.4861
      16 -71.5166      17 -71.4719      18 -71.4752      19 -71.4987      20 -71.5067
      21 -71.5147      22 -71.4818      23 -71.4932      24 -71.4653      25 -71.5718
      26 -71.4992      27 -71.5023      28 -71.5110      29 -71.4971      30 -71.4643
      31 -71.5420      32 -71.4977      33 -71.4948      34 -71.5442      35 -71.4706
      36 -71.4575      37 -71.7179      38 -71.7343      39 -71.6907      40 -71.7763
      41 -71.7145      42 -71.7334      43 -71.7385      44 -71.7278      45 -71.6924
      46 -71.7459      47 -71.7269      48 -71.7294      49 -71.7336      50 -71.7213
      51 -71.6929      52 -71.6865      53 -71.7403      54 -71.7303      55 -71.7157
      56 -71.6933      57 -71.6907      58 -71.6912      59 -71.6962      60 -71.7097
      61 -71.7078      62 -71.6970      63 -71.6907      64 -71.8096      65 -71.6853
      66 -71.7086      67 -71.7079      68 -71.6885      69 -71.6895      70 -71.7670
      71 -71.6918      72 -71.7050      73 -71.1113      74 -71.0063      75 -71.1947
      76 -71.2680      77 -71.0759      78 -71.2113      79 -44.6268      80 -44.5770
      81 -44.6044      82 -44.7283      83 -44.6091      84 -44.6009      85 -44.6014
      86 -44.6553      87 -44.6111      88 -44.8444      89 -44.6045      90 -44.6203
      91 -44.6455      92 -44.5493      93 -44.6023      94 -44.6354      95 -44.6024
      96 -44.6022      97 -44.8551      98 -44.9303      99 -44.9150     100 -44.9363
     101 -44.8059     102 -44.8016     103 -44.9268     104 -44.8640     105 -44.8898
     106 -44.8373     107 -44.8601     108 -44.8217     109 -86.5567     110 -86.5455
     111 -86.5276     112 -86.5682     113 -86.5449     114 -86.5541     115 -86.5568
     116 -86.5466     117 -86.5284     118 -86.6156     119 -86.5356     120 -86.5492
     121 -86.5749     122 -86.5390     123 -86.5267     124 -86.5850     125 -86.5407
     126 -86.5487     127 -36.1050     128 -35.7413     129 -35.9509     130 -35.6840
     131 -35.6280     132 -35.9175
 
 
 
 E-fermi :   2.0673     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0483      2.00000
      2     -36.0382      2.00000
      3     -36.0338      2.00000
      4     -36.0281      2.00000
      5     -36.0047      2.00000
      6     -35.9863      2.00000
      7     -35.9845      2.00000
      8     -35.9713      2.00000
      9     -35.9559      2.00000
     10     -35.9545      2.00000
     11     -35.9407      2.00000
     12     -35.9264      2.00000
     13     -35.9247      2.00000
     14     -35.8569      2.00000
     15     -35.7751      2.00000
     16     -35.7679      2.00000
     17     -35.7673      2.00000
     18     -35.7499      2.00000
     19     -35.7443      2.00000
     20     -35.7361      2.00000
     21     -35.7313      2.00000
     22     -35.7297      2.00000
     23     -35.7290      2.00000
     24     -35.7274      2.00000
     25     -35.7271      2.00000
     26     -35.7264      2.00000
     27     -35.7258      2.00000
     28     -35.7243      2.00000
     29     -35.7023      2.00000
     30     -35.6761      2.00000
     31     -18.3399      2.00000
     32     -18.3103      2.00000
     33     -18.3036      2.00000
     34     -18.2946      2.00000
     35     -18.2730      2.00000
     36     -18.2608      2.00000
     37     -18.2548      2.00000
     38     -18.2501      2.00000
     39     -18.2430      2.00000
     40     -18.2248      2.00000
     41     -18.2200      2.00000
     42     -18.1776      2.00000
     43     -18.1682      2.00000
     44     -18.1591      2.00000
     45     -18.1555      2.00000
     46     -18.1438      2.00000
     47     -18.0727      2.00000
     48     -18.0654      2.00000
     49     -17.5654      2.00000
     50     -17.4490      2.00000
     51     -17.4470      2.00000
     52     -17.3309      2.00000
     53     -17.2904      2.00000
     54     -17.2731      2.00000
     55     -17.2535      2.00000
     56     -17.2503      2.00000
     57     -17.2368      2.00000
     58     -17.2332      2.00000
     59     -17.2250      2.00000
     60     -17.2234      2.00000
     61     -17.2192      2.00000
     62     -17.2005      2.00000
     63     -17.1909      2.00000
     64     -17.1827      2.00000
     65     -17.1813      2.00000
     66     -17.1637      2.00000
     67     -17.1608      2.00000
     68     -17.1527      2.00000
     69     -17.1328      2.00000
     70     -17.1231      2.00000
     71     -17.1153      2.00000
     72     -17.1111      2.00000
     73     -17.0964      2.00000
     74     -17.0894      2.00000
     75     -17.0840      2.00000
     76     -17.0801      2.00000
     77     -17.0763      2.00000
     78     -17.0729      2.00000
     79     -17.0658      2.00000
     80     -17.0564      2.00000
     81     -17.0546      2.00000
     82     -17.0504      2.00000
     83     -17.0420      2.00000
     84     -17.0394      2.00000
     85     -17.0382      2.00000
     86     -17.0341      2.00000
     87     -17.0263      2.00000
     88     -17.0059      2.00000
     89     -16.9959      2.00000
     90     -16.9826      2.00000
     91     -16.9758      2.00000
     92     -16.9622      2.00000
     93     -16.9613      2.00000
     94     -16.9543      2.00000
     95     -16.9365      2.00000
     96     -16.9153      2.00000
     97     -16.9002      2.00000
     98     -16.8973      2.00000
     99     -16.8935      2.00000
    100     -16.8911      2.00000
    101     -16.8902      2.00000
    102     -16.8872      2.00000
    103     -16.8778      2.00000
    104     -16.8758      2.00000
    105     -16.8715      2.00000
    106     -16.8696      2.00000
    107     -16.8670      2.00000
    108     -16.8584      2.00000
    109     -16.8580      2.00000
    110     -16.8530      2.00000
    111     -16.8471      2.00000
    112     -16.8381      2.00000
    113     -16.8363      2.00000
    114     -16.8341      2.00000
    115     -16.8244      2.00000
    116     -16.8092      2.00000
    117     -16.8019      2.00000
    118     -16.7973      2.00000
    119     -16.7936      2.00000
    120     -16.7840      2.00000
    121     -16.7747      2.00000
    122     -16.7432      2.00000
    123     -16.7308      2.00000
    124     -16.7064      2.00000
    125     -16.6981      2.00000
    126     -16.6940      2.00000
    127     -16.6876      2.00000
    128     -16.6837      2.00000
    129     -16.6824      2.00000
    130     -16.6739      2.00000
    131     -16.6441      2.00000
    132     -16.6420      2.00000
    133     -16.6369      2.00000
    134     -16.6274      2.00000
    135     -16.6115      2.00000
    136     -16.6040      2.00000
    137     -16.6002      2.00000
    138     -16.5943      2.00000
    139     -15.5905      2.00000
    140     -15.4549      2.00000
    141     -15.4439      2.00000
    142     -15.4391      2.00000
    143     -15.4248      2.00000
    144     -15.3937      2.00000
    145     -15.3844      2.00000
    146     -15.3807      2.00000
    147     -15.3768      2.00000
    148     -15.3720      2.00000
    149     -15.3620      2.00000
    150     -15.3454      2.00000
    151     -15.3261      2.00000
    152     -15.3236      2.00000
    153     -15.3140      2.00000
    154     -15.3074      2.00000
    155     -15.2759      2.00000
    156     -15.2530      2.00000
    157     -15.2442      2.00000
    158     -15.2342      2.00000
    159     -15.2303      2.00000
    160     -15.2263      2.00000
    161     -15.2081      2.00000
    162     -15.2062      2.00000
    163     -15.2014      2.00000
    164     -15.1970      2.00000
    165     -15.1895      2.00000
    166     -15.1863      2.00000
    167     -15.1846      2.00000
    168     -15.1776      2.00000
    169     -15.1725      2.00000
    170     -15.1697      2.00000
    171     -15.1647      2.00000
    172     -15.1559      2.00000
    173     -15.1464      2.00000
    174     -15.1421      2.00000
    175     -15.1291      2.00000
    176     -15.0994      2.00000
    177     -15.0963      2.00000
    178     -15.0917      2.00000
    179     -15.0902      2.00000
    180     -15.0862      2.00000
    181     -15.0810      2.00000
    182     -15.0586      2.00000
    183     -15.0564      2.00000
    184     -15.0482      2.00000
    185     -15.0434      2.00000
    186     -15.0390      2.00000
    187     -15.0320      2.00000
    188     -15.0138      2.00000
    189     -15.0102      2.00000
    190     -14.9578      2.00000
    191     -14.9485      2.00000
    192     -14.9355      2.00000
    193     -14.9103      2.00000
    194     -14.8078      2.00000
    195     -14.7543      2.00000
    196     -14.6663      2.00000
    197     -14.6462      2.00000
    198     -14.5247      2.00000
    199      -5.3325      2.00000
    200      -5.1877      2.00000
    201      -5.1784      2.00000
    202      -5.0062      2.00000
    203      -5.0035      2.00000
    204      -4.9388      2.00000
    205      -4.9301      2.00000
    206      -4.9219      2.00000
    207      -4.9117      2.00000
    208      -4.9055      2.00000
    209      -4.8951      2.00000
    210      -4.8592      2.00000
    211      -4.8473      2.00000
    212      -4.8293      2.00000
    213      -4.8274      2.00000
    214      -4.8236      2.00000
    215      -4.8132      2.00000
    216      -4.8102      2.00000
    217      -3.2036      2.00000
    218      -3.1355      2.00000
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    443       8.5086      0.00000
    444       8.5504      0.00000
    445       8.5614      0.00000
    446       8.6077      0.00000
    447       8.6146      0.00000
    448       8.6506      0.00000
    449       8.6942      0.00000
    450       8.7547      0.00000
    451       8.7712      0.00000
    452       8.7950      0.00000
    453       8.8062      0.00000
    454       8.8312      0.00000
    455       8.8600      0.00000
    456       8.8794      0.00000
    457       8.8901      0.00000
    458       8.9117      0.00000
    459       8.9226      0.00000
    460       8.9294      0.00000
    461       8.9587      0.00000
    462       8.9658      0.00000
    463       8.9895      0.00000
    464       9.0022      0.00000
    465       9.0299      0.00000
    466       9.0558      0.00000
    467       9.0683      0.00000
    468       9.0811      0.00000
    469       9.1248      0.00000
    470       9.1329      0.00000
    471       9.1455      0.00000
    472       9.1538      0.00000
    473       9.1780      0.00000
    474       9.1858      0.00000
    475       9.2047      0.00000
    476       9.2343      0.00000
    477       9.2372      0.00000
    478       9.2526      0.00000
    479       9.2552      0.00000
    480       9.2778      0.00000
    481       9.3079      0.00000
    482       9.3251      0.00000
    483       9.3277      0.00000
    484       9.3370      0.00000
    485       9.3396      0.00000
    486       9.3522      0.00000
    487       9.3585      0.00000
    488       9.3811      0.00000
    489       9.3949      0.00000
    490       9.3995      0.00000
    491       9.4018      0.00000
    492       9.4198      0.00000
    493       9.4272      0.00000
    494       9.4308      0.00000
    495       9.4430      0.00000
    496       9.4529      0.00000
    497       9.4612      0.00000
    498       9.4747      0.00000
    499       9.4794      0.00000
    500       9.4949      0.00000
    501       9.5003      0.00000
    502       9.5032      0.00000
    503       9.5125      0.00000
    504       9.5399      0.00000
    505       9.5653      0.00000
    506       9.5752      0.00000
    507       9.5863      0.00000
    508       9.6156      0.00000
    509       9.6326      0.00000
    510       9.6490      0.00000
    511       9.6754      0.00000
    512       9.6855      0.00000
    513       9.7142      0.00000
    514       9.7272      0.00000
    515       9.7364      0.00000
    516       9.7570      0.00000
    517       9.7622      0.00000
    518       9.7807      0.00000
    519       9.8092      0.00000
    520       9.8201      0.00000
    521       9.8402      0.00000
    522       9.8825      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.072  18.378  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.025   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.72137-16859.71250-15887.47362    29.29452    45.19914   -32.64927
  Hartree  5633.93678  5602.23586  6050.29687    13.96793    26.37572    -5.57820
  E(xc)   -4053.04195 -4053.29769 -4048.69108     0.10328     0.02428    -0.24586
  Local   -2091.27448 -2008.92190 -3352.52427   -41.60833   -71.34219    23.88132
  n-local -2179.82160 -2180.99140 -2195.76735    -0.15590     0.58762     0.99842
  augment  1163.50775  1164.39571  1164.63350    -0.02621    -0.09546     0.82724
  Kinetic 15118.07163 15134.04528 15064.86214    -0.89606    -0.96527    12.27828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.38212   -43.28552   -45.70268     0.67923    -0.21615    -0.48808
  in kB     -46.33370   -42.32775   -44.69142     0.66420    -0.21137    -0.47728
  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
 -----------------------------------------------------------------------------------------------
   0.969E+02 0.558E+01 0.102E+03   -.116E+03 0.269E+01 -.128E+03   0.190E+02 -.827E+01 0.264E+02   0.444E-03 -.395E-03 -.426E-03
   0.812E+02 -.275E+01 0.947E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.748E-03 -.164E-03 0.934E-03
   0.929E+02 0.515E+01 0.108E+03   -.111E+03 0.405E+01 -.134E+03   0.177E+02 -.920E+01 0.269E+02   -.801E-03 -.474E-03 0.248E-03
   -.796E+02 0.466E+01 -.108E+03   0.977E+02 -.138E+02 0.134E+03   -.181E+02 0.915E+01 -.258E+02   -.536E-03 0.209E-03 0.188E-03
   -.854E+02 0.223E+01 -.956E+02   0.102E+03 -.132E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.419E-03 -.712E-03 -.110E-02
   -.896E+02 -.237E+00 -.999E+02   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.467E-03 -.675E-04 -.692E-04
   -.521E+02 0.792E+02 0.102E+03   0.528E+02 -.987E+02 -.129E+03   -.688E+00 0.196E+02 0.269E+02   0.231E-04 0.190E-03 0.182E-03
   -.396E+02 0.697E+02 0.904E+02   0.383E+02 -.882E+02 -.119E+03   0.134E+01 0.185E+02 0.281E+02   0.105E-04 0.206E-03 -.647E-03
   -.506E+02 0.762E+02 0.109E+03   0.510E+02 -.957E+02 -.136E+03   -.492E+00 0.195E+02 0.272E+02   0.202E-03 0.596E-03 0.430E-04
   0.408E+02 -.713E+02 -.110E+03   -.399E+02 0.898E+02 0.139E+03   -.914E+00 -.185E+02 -.282E+02   -.186E-03 -.138E-03 0.295E-03
   0.409E+02 -.725E+02 -.953E+02   -.390E+02 0.912E+02 0.123E+03   -.189E+01 -.186E+02 -.278E+02   0.282E-03 -.746E-03 -.321E-03
   0.441E+02 -.748E+02 -.101E+03   -.432E+02 0.940E+02 0.129E+03   -.840E+00 -.192E+02 -.276E+02   0.528E-03 0.581E-04 -.134E-03
   -.431E+02 -.883E+02 0.101E+03   0.603E+02 0.990E+02 -.128E+03   -.172E+02 -.107E+02 0.267E+02   0.602E-03 -.183E-03 0.829E-03
   -.421E+02 -.700E+02 0.873E+02   0.597E+02 0.776E+02 -.115E+03   -.175E+02 -.764E+01 0.275E+02   -.304E-03 0.153E-03 -.100E-02
   -.422E+02 -.823E+02 0.109E+03   0.591E+02 0.924E+02 -.136E+03   -.169E+02 -.102E+02 0.271E+02   -.395E-03 0.258E-04 -.875E-04
   0.411E+02 0.765E+02 -.110E+03   -.583E+02 -.856E+02 0.138E+03   0.172E+02 0.914E+01 -.278E+02   0.173E-03 0.322E-03 0.330E-03
   0.444E+02 0.720E+02 -.956E+02   -.619E+02 -.796E+02 0.123E+03   0.175E+02 0.757E+01 -.277E+02   -.122E-03 0.462E-03 0.232E-03
   0.431E+02 0.781E+02 -.101E+03   -.606E+02 -.869E+02 0.128E+03   0.174E+02 0.880E+01 -.274E+02   -.157E-04 0.370E-03 -.994E-04
   -.873E+02 -.155E+01 0.981E+02   0.102E+03 -.946E+01 -.126E+03   -.152E+02 0.110E+02 0.275E+02   -.365E-03 0.303E-03 0.103E-02
   -.100E+03 -.883E+01 0.102E+03   0.118E+03 -.324E+00 -.129E+03   -.176E+02 0.915E+01 0.268E+02   -.407E-03 -.227E-03 0.436E-03
   -.921E+02 -.509E+01 0.104E+03   0.109E+03 -.460E+01 -.131E+03   -.168E+02 0.969E+01 0.271E+02   -.163E-03 -.153E-03 -.914E-03
   0.837E+02 0.171E+01 -.107E+03   -.988E+02 0.896E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.159E-03 0.220E-03 0.193E-02
   0.987E+02 0.983E+01 -.108E+03   -.115E+03 0.137E-01 0.135E+03   0.167E+02 -.985E+01 -.271E+02   -.210E-03 -.600E-03 -.747E-03
   0.885E+02 0.272E+01 -.993E+02   -.105E+03 0.783E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   0.311E-03 -.423E-03 -.797E-03
   0.443E+02 -.833E+02 0.102E+03   -.460E+02 0.104E+03 -.129E+03   0.162E+01 -.207E+02 0.267E+02   -.129E-03 0.268E-03 0.123E-02
   0.587E+02 -.883E+02 0.996E+02   -.602E+02 0.109E+03 -.126E+03   0.152E+01 -.206E+02 0.261E+02   0.114E-03 0.232E-03 -.962E-03
   0.502E+02 -.811E+02 0.104E+03   -.508E+02 0.101E+03 -.130E+03   0.657E+00 -.202E+02 0.268E+02   0.385E-03 -.304E-03 -.162E-03
   -.437E+02 0.775E+02 -.973E+02   0.423E+02 -.974E+02 0.124E+03   0.139E+01 0.199E+02 -.269E+02   0.259E-03 0.127E-03 0.824E-03
   -.570E+02 0.861E+02 -.109E+03   0.590E+02 -.107E+03 0.135E+03   -.191E+01 0.207E+02 -.263E+02   0.591E-05 0.364E-03 -.214E-03
   -.456E+02 0.779E+02 -.977E+02   0.449E+02 -.977E+02 0.125E+03   0.688E+00 0.198E+02 -.270E+02   0.176E-03 -.297E-04 -.333E-03
   0.395E+02 0.833E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.112E+02 0.269E+02   0.333E-03 0.278E-04 0.152E-02
   0.464E+02 0.927E+02 0.100E+03   -.631E+02 -.105E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   -.130E-03 0.331E-04 -.774E-03
   0.422E+02 0.830E+02 0.104E+03   -.589E+02 -.936E+02 -.131E+03   0.167E+02 0.105E+02 0.270E+02   -.247E-03 0.218E-03 0.452E-03
   -.415E+02 -.757E+02 -.917E+02   0.590E+02 0.843E+02 0.118E+03   -.174E+02 -.859E+01 -.267E+02   -.272E-03 0.274E-03 0.216E-03
   -.447E+02 -.906E+02 -.110E+03   0.611E+02 0.103E+03 0.137E+03   -.164E+02 -.122E+02 -.265E+02   -.344E-03 -.283E-03 -.638E-03
   -.430E+02 -.777E+02 -.979E+02   0.603E+02 0.870E+02 0.125E+03   -.173E+02 -.930E+01 -.272E+02   -.795E-04 0.163E-03 0.386E-03
   -.651E+02 -.280E+02 -.762E+01   0.913E+02 0.474E+02 0.867E+01   -.261E+02 -.194E+02 -.105E+01   0.313E-03 -.943E-04 0.365E-03
   -.635E+02 -.234E+02 -.121E+02   0.888E+02 0.427E+02 0.124E+02   -.253E+02 -.193E+02 -.259E+00   -.314E-03 -.489E-03 -.153E-04
   -.631E+02 -.261E+02 0.309E+01   0.888E+02 0.456E+02 -.288E+01   -.257E+02 -.196E+02 -.215E+00   0.358E-03 0.292E-03 -.110E-03
   0.552E+02 0.350E+02 -.235E+01   -.803E+02 -.556E+02 0.219E+01   0.251E+02 0.206E+02 0.165E+00   0.349E-03 0.414E-03 0.841E-03
   0.655E+02 0.231E+02 0.832E+01   -.913E+02 -.422E+02 -.842E+01   0.258E+02 0.190E+02 0.102E+00   -.624E-04 -.106E-03 -.617E-03
   0.630E+02 0.245E+02 0.651E+01   -.887E+02 -.438E+02 -.693E+01   0.256E+02 0.193E+02 0.420E+00   0.586E-03 0.180E-03 -.199E-03
   0.537E+02 -.417E+02 0.370E+01   -.833E+02 0.545E+02 -.368E+01   0.297E+02 -.128E+02 -.255E-01   -.101E-02 0.103E-02 0.423E-03
   0.550E+02 -.465E+02 -.192E+01   -.843E+02 0.592E+02 0.922E+00   0.293E+02 -.127E+02 0.995E+00   0.410E-03 -.312E-03 -.356E-03
   0.541E+02 -.418E+02 0.580E+01   -.839E+02 0.543E+02 -.599E+01   0.298E+02 -.125E+02 0.194E+00   0.644E-03 -.536E-03 0.167E-03
   -.554E+02 0.478E+02 -.522E+01   0.857E+02 -.597E+02 0.553E+01   -.302E+02 0.119E+02 -.315E+00   0.141E-03 0.477E-03 0.812E-03
   -.520E+02 0.420E+02 0.748E+00   0.813E+02 -.548E+02 0.327E-03   -.293E+02 0.128E+02 -.741E+00   -.756E-03 0.144E-03 -.145E-03
   -.536E+02 0.451E+02 0.286E+00   0.831E+02 -.578E+02 0.342E-01   -.295E+02 0.127E+02 -.317E+00   -.132E-03 0.875E-04 -.354E-03
   0.124E+02 0.681E+02 0.237E+01   -.831E+01 -.998E+02 -.253E+01   -.411E+01 0.317E+02 0.160E+00   0.878E-05 0.142E-02 0.552E-03
   0.106E+02 0.659E+02 -.502E+01   -.763E+01 -.980E+02 0.467E+01   -.292E+01 0.321E+02 0.360E+00   -.613E-04 0.203E-03 -.316E-03
   0.948E+01 0.678E+02 0.584E+01   -.545E+01 -.999E+02 -.588E+01   -.402E+01 0.320E+02 0.412E-01   0.108E-03 -.447E-03 0.333E-04
   -.200E+01 -.651E+02 -.573E+01   -.190E+01 0.973E+02 0.555E+01   0.390E+01 -.322E+02 0.184E+00   0.203E-03 -.116E-02 0.551E-03
   -.156E+02 -.684E+02 0.201E+01   0.123E+02 0.100E+03 -.151E+01   0.334E+01 -.319E+02 -.500E+00   0.178E-03 0.840E-03 -.514E-03
   -.927E+01 -.663E+02 0.984E+00   0.548E+01 0.982E+02 -.102E+01   0.379E+01 -.319E+02 0.375E-01   0.715E-04 -.659E-03 -.379E-03
   -.824E+02 0.112E+02 0.135E+02   0.110E+03 0.383E+01 -.159E+02   -.281E+02 -.150E+02 0.239E+01   0.484E-03 -.718E-03 0.102E-02
   -.922E+02 0.160E+02 -.355E+01   0.121E+03 -.182E+01 0.362E+01   -.291E+02 -.142E+02 -.777E-01   -.169E-03 0.693E-04 -.444E-03
   -.850E+02 0.124E+02 0.962E+01   0.113E+03 0.256E+01 -.106E+02   -.283E+02 -.149E+02 0.936E+00   -.207E-03 -.442E-03 -.309E-03
   0.901E+02 -.155E+02 -.175E+02   -.119E+03 0.115E+01 0.201E+02   0.288E+02 0.143E+02 -.268E+01   0.215E-03 0.396E-03 0.553E-03
   0.889E+02 -.117E+02 0.539E+01   -.118E+03 -.296E+01 -.634E+01   0.288E+02 0.146E+02 0.948E+00   0.499E-03 -.790E-03 -.790E-03
   0.861E+02 -.120E+02 -.732E+00   -.114E+03 -.300E+01 0.802E+00   0.284E+02 0.150E+02 -.681E-01   0.325E-03 0.582E-03 -.186E-03
   0.307E+02 -.813E+02 -.126E+00   -.579E+02 0.986E+02 -.279E+00   0.272E+02 -.174E+02 0.408E+00   -.323E-04 0.604E-04 0.817E-03
   0.364E+02 -.791E+02 -.203E+02   -.637E+02 0.960E+02 0.225E+02   0.273E+02 -.169E+02 -.220E+01   0.398E-03 0.762E-03 -.822E-04
   0.320E+02 -.800E+02 0.338E+01   -.591E+02 0.970E+02 -.342E+01   0.271E+02 -.170E+02 0.382E-01   0.316E-03 0.440E-03 -.282E-03
   -.357E+02 0.698E+02 0.108E+02   0.630E+02 -.858E+02 -.129E+02   -.273E+02 0.160E+02 0.208E+01   0.255E-03 -.905E-04 0.877E-03
   -.335E+02 0.824E+02 0.135E+02   0.606E+02 -.997E+02 -.156E+02   -.271E+02 0.174E+02 0.207E+01   -.253E-03 0.511E-05 -.812E-03
   -.336E+02 0.791E+02 0.747E+01   0.607E+02 -.961E+02 -.843E+01   -.271E+02 0.171E+02 0.969E+00   0.340E-03 0.390E-04 -.405E-03
   0.550E+02 0.731E+02 0.368E+01   -.564E+02 -.105E+03 -.450E+01   0.139E+01 0.324E+02 0.821E+00   0.468E-03 0.982E-04 0.588E-03
   0.508E+02 0.671E+02 -.152E+02   -.521E+02 -.991E+02 0.173E+02   0.136E+01 0.320E+02 -.211E+01   -.780E-04 0.160E-03 -.570E-03
   0.529E+02 0.677E+02 0.554E+01   -.541E+02 -.996E+02 -.588E+01   0.118E+01 0.320E+02 0.329E+00   -.452E-03 0.215E-03 -.283E-04
   -.405E+02 -.687E+02 -.441E+01   0.407E+02 0.100E+03 0.363E+01   -.178E+00 -.318E+02 0.779E+00   -.175E-03 0.227E-03 0.831E-03
   -.548E+02 -.701E+02 0.119E+02   0.564E+02 0.102E+03 -.139E+02   -.161E+01 -.322E+02 0.194E+01   0.180E-03 -.868E-04 -.496E-03
   -.519E+02 -.687E+02 0.514E+01   0.532E+02 0.101E+03 -.581E+01   -.128E+01 -.320E+02 0.664E+00   -.111E-03 -.401E-03 -.462E-03
   -.292E+01 -.403E+00 0.310E+02   0.464E+01 0.600E+00 -.629E+02   -.172E+01 -.199E+00 0.319E+02   -.101E-03 -.206E-03 0.877E-03
   0.700E+01 -.112E+00 -.665E+02   -.120E+02 -.531E+00 0.984E+02   0.501E+01 0.645E+00 -.319E+02   -.319E-03 -.132E-03 0.110E-02
   -.423E-01 -.636E-01 0.304E+02   0.239E+00 0.113E+00 -.631E+02   -.196E+00 -.496E-01 0.327E+02   -.178E-03 -.161E-04 -.667E-03
   -.440E+02 -.528E+01 0.359E+02   0.677E+02 0.738E+01 -.585E+02   -.237E+02 -.210E+01 0.225E+02   0.108E-02 0.327E-03 -.184E-02
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   0.191E+00 -.173E+00 0.321E+02   0.292E+00 0.242E+00 -.650E+02   -.485E+00 -.679E-01 0.330E+02   0.743E-04 0.394E-04 0.397E-03
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   0.916E+02 -.697E+02 0.673E+01   -.913E+02 0.676E+02 -.666E+01   -.255E+00 0.210E+01 -.685E-01   0.309E-03 -.611E-04 -.166E-03
   -.145E+02 -.117E+03 0.612E+01   0.128E+02 0.116E+03 -.596E+01   0.164E+01 0.126E+01 -.153E+00   -.388E-03 -.436E-03 0.907E-03
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   -.106E+02 -.117E+03 0.126E+02   0.908E+01 0.116E+03 -.125E+02   0.153E+01 0.139E+01 -.181E+00   0.534E-03 0.102E-03 -.325E-03
   0.549E+01 0.107E+03 -.133E+01   -.417E+01 -.105E+03 0.897E+00   -.131E+01 -.169E+01 0.427E+00   0.606E-04 0.926E-04 0.148E-02
   0.132E+02 0.120E+03 0.193E+02   -.114E+02 -.119E+03 -.192E+02   -.186E+01 -.113E+01 -.161E+00   -.689E-04 -.307E-03 -.139E-02
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   -.987E+01 -.852E+01 -.610E+02   0.964E+01 0.859E+01 0.612E+02   0.227E+00 -.614E-01 -.232E+00   0.452E-03 -.165E-03 0.100E-03
   -.214E+00 -.225E+01 -.365E+02   0.166E+00 0.219E+01 0.370E+02   0.503E-01 0.574E-01 -.476E+00   -.258E-03 0.199E-03 -.171E-03
   0.149E+01 -.377E+01 -.493E+02   -.147E+01 0.367E+01 0.495E+02   -.150E-01 0.975E-01 -.196E+00   0.650E-03 -.385E-03 0.862E-04
   0.231E+01 0.803E+01 0.321E+02   -.222E+01 -.801E+01 -.326E+02   -.855E-01 -.136E-01 0.438E+00   -.188E-03 0.497E-04 0.316E-03
   -.109E+01 0.764E+00 0.632E+02   0.106E+01 -.719E+00 -.633E+02   0.230E-01 -.427E-01 0.913E-01   0.415E-03 -.701E-04 -.587E-03
   0.176E+01 0.828E+01 0.538E+02   -.177E+01 -.822E+01 -.539E+02   0.869E-02 -.587E-01 0.103E+00   -.340E-03 0.392E-03 0.452E-03
   0.274E+01 0.400E+01 -.510E+02   -.272E+01 -.421E+01 0.513E+02   -.245E-01 0.213E+00 -.328E+00   -.295E-03 -.921E-04 0.168E-02
   -.692E+01 -.777E+01 -.529E+02   0.675E+01 0.770E+01 0.529E+02   0.168E+00 0.682E-01 -.262E-01   0.604E-03 -.273E-04 -.146E-02
   0.262E+00 -.128E+01 -.495E+02   -.265E+00 0.123E+01 0.496E+02   0.512E-02 0.495E-01 -.484E-01   -.157E-03 0.176E-04 -.457E-03
   0.153E+02 0.476E+01 0.465E+02   -.149E+02 -.456E+01 -.468E+02   -.434E+00 -.200E+00 0.297E+00   0.105E-02 -.332E-03 0.183E-02
   -.250E+01 0.178E+01 0.471E+02   0.242E+01 -.174E+01 -.471E+02   0.891E-01 -.422E-01 -.680E-02   -.936E-04 0.597E-03 -.120E-02
   0.450E+00 0.988E+00 0.539E+02   -.438E+00 -.983E+00 -.542E+02   -.962E-02 -.211E-03 0.302E+00   -.976E-04 -.227E-03 -.732E-03
   0.103E+02 0.385E+02 0.196E+01   -.115E+02 -.379E+02 -.186E+01   0.112E+01 -.648E+00 -.102E+00   0.153E-04 -.105E-03 0.682E-03
   0.839E+01 0.425E+02 -.386E+01   -.928E+01 -.417E+02 0.386E+01   0.891E+00 -.762E+00 -.685E-02   -.214E-03 -.412E-03 -.403E-03
   0.103E+02 0.413E+02 0.585E+01   -.114E+02 -.407E+02 -.576E+01   0.106E+01 -.642E+00 -.883E-01   -.616E-04 -.711E-03 -.119E-03
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   -.985E+01 -.408E+02 0.374E+01   0.109E+02 0.399E+02 -.349E+01   -.109E+01 0.819E+00 -.245E+00   -.198E-03 -.584E-03 -.481E-03
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   -.374E+02 -.110E+02 -.103E+02   0.373E+02 0.962E+01 0.100E+02   0.107E+00 0.133E+01 0.237E+00   0.260E-03 0.149E-03 -.869E-04
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   0.401E+02 0.130E+02 0.558E+01   -.399E+02 -.117E+02 -.534E+01   -.183E+00 -.131E+01 -.217E+00   0.970E-04 0.157E-03 -.139E-03
   0.393E+02 0.113E+02 0.399E+01   -.392E+02 -.993E+01 -.382E+01   -.997E-01 -.133E+01 -.173E+00   0.673E-03 -.250E-04 -.264E-03
   0.321E+02 -.299E+02 0.390E+01   -.311E+02 0.303E+02 -.380E+01   -.102E+01 -.354E+00 -.107E+00   -.219E-03 0.327E-03 0.520E-03
   0.312E+02 -.264E+02 -.845E+01   -.298E+02 0.269E+02 0.839E+01   -.134E+01 -.509E+00 0.565E-01   -.174E-03 0.227E-04 -.686E-03
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   -.279E+02 0.315E+02 -.258E+01   0.268E+02 -.322E+02 0.274E+01   0.109E+01 0.723E+00 -.160E+00   0.643E-04 0.631E-03 0.831E-03
   -.300E+02 0.269E+02 0.450E+01   0.288E+02 -.274E+02 -.438E+01   0.122E+01 0.505E+00 -.118E+00   -.519E-03 0.323E-03 -.107E-03
   -.311E+02 0.288E+02 0.287E+01   0.299E+02 -.294E+02 -.278E+01   0.123E+01 0.554E+00 -.863E-01   -.348E-03 0.167E-03 0.234E-05
   0.358E+02 0.632E+00 -.487E+02   -.415E+02 -.117E+01 0.539E+02   0.566E+01 0.532E+00 -.520E+01   -.398E-04 -.792E-05 -.254E-04
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   0.975E+00 0.997E-01 -.755E+02   -.108E+01 -.110E+00 0.833E+02   0.106E+00 0.126E-01 -.786E+01   -.147E-05 0.141E-04 0.120E-05
   0.225E+01 0.117E+00 -.725E+02   -.263E+01 -.155E+00 0.803E+02   0.387E+00 0.350E-01 -.779E+01   -.318E-04 -.208E-04 0.241E-03
   -.104E+02 -.133E+01 0.634E+02   0.116E+02 0.147E+01 -.711E+02   -.123E+01 -.147E+00 0.763E+01   0.700E-04 -.228E-05 0.117E-03
   0.299E+00 0.760E-01 -.747E+02   -.337E+00 -.869E-01 0.826E+02   0.379E-01 0.106E-01 -.786E+01   -.831E-05 -.185E-05 -.749E-04
 -----------------------------------------------------------------------------------------------
   0.157E+02 -.359E-01 -.900E+02   -.607E-13 0.117E-12 0.355E-12   -.157E+02 0.249E-01 0.900E+02   0.793E-03 0.138E-02 0.771E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75453      0.63051      0.49408        -0.001272     -0.001246     -0.005627
      2.91641      0.73988      7.34728        -0.008140     -0.002772     -0.000608
      2.83154      0.67165     14.27972        -0.011351      0.000776     -0.001420
      2.05971      7.63581      6.32726         0.005377     -0.003155     -0.002722
      1.86182      7.53534     13.32634         0.005154     -0.004889      0.005452
      1.90500      7.56173     20.21488         0.003705     -0.001108      0.001459
      7.54142      2.14289      0.44280        -0.000847     -0.005886     -0.008542
      7.46540      2.21122      7.30707        -0.002311      0.004051     -0.001305
      7.53885      2.13534     14.26635        -0.002651      0.001939      0.003435
     -2.69904      6.10454      6.42180        -0.002543      0.000074     -0.000758
     -2.64942      6.07016     13.33769        -0.001955     -0.005336     -0.004487
     -2.70101      6.10873     20.22694         0.005712      0.008095      0.011107
      3.95435      5.44909      0.42164         0.002603     -0.003629      0.003973
      3.95942      5.33230      7.29717        -0.002447      0.002215     -0.003851
      3.95345      5.45526     14.25874         0.004600     -0.002839     -0.004678
      0.83568      2.88535      6.42818        -0.002343      0.003109     -0.001423
      0.83273      2.94512     13.34806        -0.001254     -0.002751      0.013216
      0.81212      2.87342     20.23457         0.000846     -0.002514      0.003343
      1.82644      7.52982      3.83613         0.001145     -0.003264     -0.010415
      1.95329      7.59314     10.82615        -0.000613      0.001104      0.001446
      1.90544      7.57252     17.71288         0.006690     -0.000203     -0.007844
      2.95113      0.72830      2.99361         0.001218      0.004624      0.003389
      2.90486      0.71716      9.85301        -0.007144      0.001115      0.008481
      2.91959      0.72751     16.78173        -0.003537     -0.002760      0.006098
     -2.81525      6.21541      3.92552        -0.000718      0.005150     -0.011643
     -2.79992      6.18936     10.84477         0.000811      0.006574     -0.001874
     -2.76735      6.16919     17.72518         0.000189      0.007641     -0.002756
      7.45886      2.15053      2.94157         0.004024     -0.004710      0.003591
      7.60903      2.06996      9.80693        -0.002864      0.009803     -0.002326
      7.49319      2.13310     16.76886        -0.001567     -0.004883      0.001336
      0.85130      2.76622      3.92871         0.000488     -0.006383      0.001444
      0.84640      2.74312     10.85708        -0.005857     -0.003267     -0.004410
      0.83726      2.78761     17.73346        -0.002356     -0.003018     -0.000877
      3.94831      5.35392      2.91919        -0.001485      0.001084     -0.012558
      3.93932      5.55974      9.79017        -0.001587     -0.009395      0.005182
      3.94958      5.41730     16.76113         0.002170      0.004357      0.007263
     -0.83883      4.03270      1.72112         0.005670      0.002487     -0.000973
     -0.84527      4.04348      8.61264        -0.002747     -0.009139      0.002002
     -0.84842      4.03482     15.53269        -0.001677     -0.003253      0.001579
      5.63913      4.24244      5.12804        -0.004705     -0.004186     -0.001047
      5.62222      4.24212     12.05167        -0.004515     -0.000059      0.002133
      5.62633      4.24358     18.95152        -0.002059     -0.008765     -0.002706
      1.71243      5.50170      1.66286         0.002538      0.004589     -0.001807
      1.71404      5.54379      8.54372         0.005566     -0.001110     -0.003139
      1.71191      5.51533     15.50466         0.005132     -0.002399      0.004601
      3.08691      2.78816      5.17304         0.002693      0.001261     -0.002868
      3.07583      2.74376     12.09741         0.009651     -0.004619      0.007151
      3.06327      2.73581     18.99470         0.009275     -0.002367      0.002841
     -0.85739      6.98900      1.71037        -0.002452      0.007977     -0.003188
     -0.87662      6.99001      8.59577         0.000219     -0.003036      0.004575
     -0.85211      6.99231     15.52335         0.004153     -0.003633      0.004311
      5.67419      1.29398      5.11862        -0.005099      0.003187     -0.001593
      5.66024      1.28111     12.07043        -0.005043      0.018460     -0.000022
      5.64270      1.28029     18.96842        -0.002930      0.004585     -0.000552
      5.00162      1.03698      1.59236         0.011960     -0.001740      0.001196
      5.07028      1.00300      8.60814         0.002064      0.010186     -0.001466
      5.02809      1.03347     15.46948         0.001615      0.001430     -0.006207
     -0.21921      7.26702      5.25356        -0.019092     -0.007145      0.002990
     -0.24944      7.25046     12.00805        -0.002545     -0.002549     -0.000720
     -0.25034      7.24263     18.96882        -0.002892      0.007404      0.001856
      6.15173      3.85628      1.65966        -0.002146      0.000931      0.004653
      6.15300      3.82163      8.70590         0.001136      0.002762      0.002763
      6.14788      3.83086     15.50735        -0.004200      0.006543     -0.000297
     -1.36182      4.48771      5.05531         0.001969     -0.003942     -0.000200
     -1.36925      4.42412     11.95600         0.004583     -0.005416     -0.006885
     -1.36968      4.44020     18.91657         0.002467     -0.006636      0.001606
      3.14841      3.37783      1.61714         0.002343      0.006236      0.006840
      3.15364      3.41920      8.69132         0.005427     -0.001794      0.005915
      3.16645      3.40336     15.49151        -0.001455     -0.006856     -0.003712
      1.60143      4.86919      5.10626         0.001604     -0.006627      0.003234
      1.64402      4.86922     11.97059         0.001465      0.007461     -0.004671
      1.62138      4.85936     18.93889         0.005629      0.001016     -0.004449
      4.74768      8.26834      1.96866         0.003912     -0.001312     -0.000552
      0.05840      0.00056      8.32668         0.003707      0.001682      0.008580
      0.00523     -0.00050     15.73705         0.001130      0.000035     -0.003228
      4.67969      8.26704      5.29183         0.010139     -0.003061     -0.023726
      0.01037      0.00237     12.44206        -0.002677     -0.000567     -0.012063
      4.77424      8.27030     19.18881        -0.002292      0.001295      0.005437
      1.17492      2.06011      1.69270         0.002641      0.000052      0.005529
      1.20460      2.06265      8.63828         0.000042     -0.002636      0.004195
      1.20405      2.07779     15.50874        -0.002118      0.004168     -0.009683
      3.61002      6.06289      5.07920        -0.006623     -0.009783      0.000176
      3.60530      6.23132     12.04115        -0.000254     -0.001754     -0.006770
      3.57678      6.19825     18.94298        -0.003314     -0.000485     -0.004123
      7.14445      0.01252      1.66517         0.000450     -0.001865      0.005145
      2.46136      8.26189      8.61157        -0.009670     -0.000313      0.000011
      2.38107      8.27058     15.49843        -0.001679      0.001004     -0.004069
      2.34907      0.00877      5.17946        -0.000617      0.002556      0.007781
     -2.40678      8.27125     12.05628        -0.002554     -0.001138     -0.003536
      2.39118      0.00179     18.96620         0.002273      0.003477      0.001045
     -3.59123      6.22120      1.67453         0.004354      0.002545      0.006031
     -3.57891      6.20019      8.62355        -0.001884      0.007110      0.004236
     -3.57108      6.19472     15.50052         0.002030     -0.001556     -0.009530
     -1.20880      2.15619      5.10630         0.000730      0.008937     -0.000835
     -1.16716      2.04759     12.05196         0.001319     -0.000656     -0.006558
     -1.19517      2.07575     18.95348        -0.002782      0.001780     -0.001007
     -0.03578      5.48082      6.87569         0.002963      0.003723      0.010463
     -0.00578      5.50024     13.77365         0.001166     -0.002548     -0.002407
     -0.01641      5.49497     20.69644         0.002312      0.002069      0.003400
      4.80720      2.76281      6.88070         0.002170      0.003309      0.008678
      4.79699      2.77081     13.77545         0.000871      0.002933     -0.012848
      4.80252      2.78698     20.66022        -0.000280     -0.003866      0.005689
      4.76721      2.72986      3.40172        -0.000878      0.002796      0.005189
      4.75945      2.70942     10.36280        -0.001898     -0.002392     -0.003191
      4.76501      2.74155     17.23882         0.002656      0.000876     -0.000912
      0.05014      5.58947      3.39858         0.004547      0.000376      0.004234
      0.02388      5.54074     10.29219         0.003209      0.002328     -0.008047
      0.01592      5.52879     17.21818         0.002382      0.004392     -0.009830
      3.65782      0.24554      1.69647        -0.009941     -0.005092      0.002241
      3.69876      0.25419      8.59859        -0.001528     -0.009174     -0.012300
      3.67658      0.24912     15.51221         0.001566     -0.005040      0.005310
      1.13613      8.03560      5.13567         0.025233      0.004548      0.000112
      1.10927      8.01961     12.05982        -0.010772     -0.008256      0.001034
      1.10440      8.02129     18.96779         0.000924     -0.005168      0.003394
      7.50046      3.06982      1.69049        -0.006425      0.004787     -0.000276
      7.51149      3.05484      8.61011         0.003831     -0.001775      0.004939
      7.50430      3.05446     15.51942         0.012408     -0.000903      0.003997
     -2.72893      5.24179      5.13148         0.002825     -0.008408      0.005811
     -2.71686      5.20864     12.04709        -0.004703      0.010059      0.018073
     -2.72301      5.22076     18.95417         0.007911     -0.000895     -0.001724
      3.15406      4.93844      1.65127        -0.002659      0.000988     -0.001241
      3.15928      4.97695      8.58086        -0.000956     -0.001668     -0.001735
      3.16068      4.96635     15.50271        -0.005460      0.003734      0.010482
      1.62732      3.30579      5.16092         0.001986      0.014596      0.000304
      1.63380      3.31094     12.06905        -0.007616      0.003358      0.007130
      1.61791      3.29713     18.97639        -0.004999     -0.000771      0.005380
      3.95893      8.19943      5.95652        -0.015734     -0.003369     -0.005145
      0.00233     -0.00067     13.42027        -0.001901     -0.001619     -0.005546
      4.76051      8.26857     20.16696         0.001261      0.002852      0.002304
      4.69791      8.26383      2.94929         0.000823     -0.002730     -0.002309
      0.21311      0.01923      7.35709        -0.004810     -0.002275     -0.005756
      4.77619      8.27056     16.71550        -0.000240     -0.000233     -0.001219
 -----------------------------------------------------------------------------------
    total drift:                                0.005772     -0.009655      0.004472


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61305415 eV

  energy  without entropy=     -934.61305415  energy(sigma->0) =     -934.61305415
 
 d Force = 0.2257862E-03[ 0.178E-03, 0.273E-03]  d Energy = 0.2293528E-03-0.357E-05
 d Force =-0.4137094E-02[-0.463E-02,-0.364E-02]  d Ewald  =-0.4137620E-02 0.526E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.38212      0.67923     -0.48808
      0.67923    -43.28552     -0.21615
     -0.48808     -0.21615    -45.70268
  FORCES: max atom, RMS     0.025983    0.009255
  FORCE total and by dimension    0.106334    0.025233
  Stress total and by dimension   78.796762   47.382122
 Conjugate gradient step on ions:
 trial-energy change:   -0.000229  1 .order   -0.000226   -0.000273   -0.000178
  (g-gl).g = 0.483E-03      g.g   = 0.490E-03  gl.gl    = 0.418E-03
 g(Force)  = 0.490E-03   g(Stress)= 0.000E+00 ortho     = 0.739E-05
 gamma     =   1.15460
 trial     =   0.54799
 opt step  =   1.57944  (harmonic =   1.57944) maximal distance =0.00123870
 next E    =  -934.613218   (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   :      61347.12 KBytes
  max/ min on nodes  :       5747.73       4786.29

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.15: real time    9.20


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1570678E-03  (-0.1497299E-01)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8630439 magnetization 

 Broyden mixing:
  rms(total) = 0.11398E-01    rms(broyden)= 0.11358E-01
  rms(prec ) = 0.11571E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.42910546
  -Hartree energ DENC   =    -17286.44878540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63644600
  PAW double counting   =    101767.94436538  -101764.22444286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.73877773
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61289768 eV

  energy without entropy =     -934.61289768  energy(sigma->0) =     -934.61289768


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




----------------------------------------- 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    0.72: 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) :-0.3735014E-03  (-0.4499192E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8630594 magnetization 

 Broyden mixing:
  rms(total) = 0.41336E-02    rms(broyden)= 0.41184E-02
  rms(prec ) = 0.43438E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0184
  1.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.42910546
  -Hartree energ DENC   =    -17286.43611843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63587597
  PAW double counting   =    101771.60711044  -101767.88828065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.75015544
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61327119 eV

  energy without entropy =     -934.61327119  energy(sigma->0) =     -934.61327119


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




----------------------------------------- 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    0.92: 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    1.46: real time    1.47

 eigenvalue-minimisations  :  5220
 total energy-change (2. order) : 0.4216297E-04  (-0.1475508E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8630192 magnetization 

 Broyden mixing:
  rms(total) = 0.24471E-02    rms(broyden)= 0.24449E-02
  rms(prec ) = 0.25835E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5972
  1.0443  2.1501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.42910546
  -Hartree energ DENC   =    -17286.44569078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63660381
  PAW double counting   =    101772.35624020  -101768.63810775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.74057143
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61322902 eV

  energy without entropy =     -934.61322902  energy(sigma->0) =     -934.61322902


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




----------------------------------------- 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    0.82: real time    0.82
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) : 0.8138377E-05  (-0.9380473E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8630168 magnetization 

 Broyden mixing:
  rms(total) = 0.75787E-03    rms(broyden)= 0.75652E-03
  rms(prec ) = 0.80812E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3409
  2.1372  0.9428  0.9428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.42910546
  -Hartree energ DENC   =    -17286.44099620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63640009
  PAW double counting   =    101773.31125696  -101769.59360986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.74456880
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61322088 eV

  energy without entropy =     -934.61322088  energy(sigma->0) =     -934.61322088


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




----------------------------------------- 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    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    0.09: real time    0.09
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  4793
 total energy-change (2. order) : 0.2192435E-05  (-0.6678690E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8630192 magnetization 

 Broyden mixing:
  rms(total) = 0.38488E-03    rms(broyden)= 0.38471E-03
  rms(prec ) = 0.41012E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4043
  2.2681  0.9449  1.2020  1.2020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.42910546
  -Hartree energ DENC   =    -17286.43765816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63622414
  PAW double counting   =    101773.43627791  -101769.71854107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.74781845
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61321869 eV

  energy without entropy =     -934.61321869  energy(sigma->0) =     -934.61321869


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




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

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.7275958E-10  (-0.3533220E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8630192 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.42910546
  -Hartree energ DENC   =    -17286.43490620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63611146
  PAW double counting   =    101773.61558183  -101769.89772375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.75057896
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61321869 eV

  energy without entropy =     -934.61321869  energy(sigma->0) =     -934.61321869


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




 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 -71.4950       2 -71.4860       3 -71.4774       4 -71.5796       5 -71.4623
       6 -71.4785       7 -71.5203       8 -71.4694       9 -71.4828      10 -71.5395
      11 -71.4584      12 -71.4719      13 -71.5374      14 -71.4755      15 -71.4825
      16 -71.5179      17 -71.4735      18 -71.4752      19 -71.5004      20 -71.5071
      21 -71.5144      22 -71.4824      23 -71.4911      24 -71.4633      25 -71.5693
      26 -71.4983      27 -71.5006      28 -71.5095      29 -71.5005      30 -71.4637
      31 -71.5420      32 -71.4974      33 -71.4933      34 -71.5430      35 -71.4714
      36 -71.4573      37 -71.7171      38 -71.7366      39 -71.6938      40 -71.7762
      41 -71.7139      42 -71.7300      43 -71.7417      44 -71.7301      45 -71.6937
      46 -71.7464      47 -71.7228      48 -71.7265      49 -71.7317      50 -71.7260
      51 -71.6952      52 -71.6873      53 -71.7395      54 -71.7257      55 -71.7123
      56 -71.6945      57 -71.6893      58 -71.6880      59 -71.6999      60 -71.7095
      61 -71.7077      62 -71.6977      63 -71.6877      64 -71.8125      65 -71.6845
      66 -71.7088      67 -71.7081      68 -71.6888      69 -71.6867      70 -71.7732
      71 -71.6921      72 -71.7050      73 -71.1088      74 -71.0092      75 -71.1936
      76 -71.2689      77 -71.0768      78 -71.2089      79 -44.6269      80 -44.5778
      81 -44.6037      82 -44.7306      83 -44.6085      84 -44.6007      85 -44.5996
      86 -44.6595      87 -44.6106      88 -44.8442      89 -44.6042      90 -44.6178
      91 -44.6430      92 -44.5507      93 -44.6020      94 -44.6361      95 -44.6023
      96 -44.6008      97 -44.8591      98 -44.9335      99 -44.9154     100 -44.9378
     101 -44.8025     102 -44.7999     103 -44.9258     104 -44.8633     105 -44.8872
     106 -44.8396     107 -44.8622     108 -44.8225     109 -86.5550     110 -86.5471
     111 -86.5269     112 -86.5688     113 -86.5457     114 -86.5524     115 -86.5553
     116 -86.5487     117 -86.5279     118 -86.6159     119 -86.5360     120 -86.5472
     121 -86.5755     122 -86.5405     123 -86.5252     124 -86.5871     125 -86.5396
     126 -86.5477     127 -36.1015     128 -35.7406     129 -35.9491     130 -35.6817
     131 -35.6300     132 -35.9159
 
 
 
 E-fermi :   2.0660     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0493      2.00000
      2     -36.0413      2.00000
      3     -36.0334      2.00000
      4     -36.0286      2.00000
      5     -36.0021      2.00000
      6     -35.9891      2.00000
      7     -35.9838      2.00000
      8     -35.9743      2.00000
      9     -35.9582      2.00000
     10     -35.9545      2.00000
     11     -35.9415      2.00000
     12     -35.9238      2.00000
     13     -35.9223      2.00000
     14     -35.8592      2.00000
     15     -35.7792      2.00000
     16     -35.7680      2.00000
     17     -35.7654      2.00000
     18     -35.7499      2.00000
     19     -35.7419      2.00000
     20     -35.7356      2.00000
     21     -35.7307      2.00000
     22     -35.7288      2.00000
     23     -35.7279      2.00000
     24     -35.7266      2.00000
     25     -35.7261      2.00000
     26     -35.7256      2.00000
     27     -35.7254      2.00000
     28     -35.7242      2.00000
     29     -35.7031      2.00000
     30     -35.6776      2.00000
     31     -18.3409      2.00000
     32     -18.3098      2.00000
     33     -18.3049      2.00000
     34     -18.2948      2.00000
     35     -18.2730      2.00000
     36     -18.2603      2.00000
     37     -18.2548      2.00000
     38     -18.2502      2.00000
     39     -18.2432      2.00000
     40     -18.2252      2.00000
     41     -18.2201      2.00000
     42     -18.1774      2.00000
     43     -18.1683      2.00000
     44     -18.1592      2.00000
     45     -18.1558      2.00000
     46     -18.1441      2.00000
     47     -18.0729      2.00000
     48     -18.0656      2.00000
     49     -17.5659      2.00000
     50     -17.4495      2.00000
     51     -17.4470      2.00000
     52     -17.3316      2.00000
     53     -17.2908      2.00000
     54     -17.2726      2.00000
     55     -17.2551      2.00000
     56     -17.2510      2.00000
     57     -17.2371      2.00000
     58     -17.2332      2.00000
     59     -17.2250      2.00000
     60     -17.2241      2.00000
     61     -17.2194      2.00000
     62     -17.2007      2.00000
     63     -17.1913      2.00000
     64     -17.1831      2.00000
     65     -17.1816      2.00000
     66     -17.1633      2.00000
     67     -17.1605      2.00000
     68     -17.1528      2.00000
     69     -17.1324      2.00000
     70     -17.1234      2.00000
     71     -17.1154      2.00000
     72     -17.1109      2.00000
     73     -17.0971      2.00000
     74     -17.0898      2.00000
     75     -17.0838      2.00000
     76     -17.0801      2.00000
     77     -17.0764      2.00000
     78     -17.0732      2.00000
     79     -17.0664      2.00000
     80     -17.0563      2.00000
     81     -17.0551      2.00000
     82     -17.0510      2.00000
     83     -17.0425      2.00000
     84     -17.0400      2.00000
     85     -17.0376      2.00000
     86     -17.0336      2.00000
     87     -17.0260      2.00000
     88     -17.0065      2.00000
     89     -16.9964      2.00000
     90     -16.9837      2.00000
     91     -16.9757      2.00000
     92     -16.9629      2.00000
     93     -16.9612      2.00000
     94     -16.9546      2.00000
     95     -16.9368      2.00000
     96     -16.9154      2.00000
     97     -16.9010      2.00000
     98     -16.8981      2.00000
     99     -16.8939      2.00000
    100     -16.8904      2.00000
    101     -16.8892      2.00000
    102     -16.8867      2.00000
    103     -16.8779      2.00000
    104     -16.8755      2.00000
    105     -16.8713      2.00000
    106     -16.8697      2.00000
    107     -16.8666      2.00000
    108     -16.8587      2.00000
    109     -16.8576      2.00000
    110     -16.8525      2.00000
    111     -16.8470      2.00000
    112     -16.8382      2.00000
    113     -16.8360      2.00000
    114     -16.8338      2.00000
    115     -16.8242      2.00000
    116     -16.8092      2.00000
    117     -16.8018      2.00000
    118     -16.7973      2.00000
    119     -16.7933      2.00000
    120     -16.7839      2.00000
    121     -16.7746      2.00000
    122     -16.7437      2.00000
    123     -16.7311      2.00000
    124     -16.7065      2.00000
    125     -16.6976      2.00000
    126     -16.6935      2.00000
    127     -16.6877      2.00000
    128     -16.6839      2.00000
    129     -16.6824      2.00000
    130     -16.6739      2.00000
    131     -16.6439      2.00000
    132     -16.6421      2.00000
    133     -16.6374      2.00000
    134     -16.6274      2.00000
    135     -16.6112      2.00000
    136     -16.6036      2.00000
    137     -16.5998      2.00000
    138     -16.5948      2.00000
    139     -15.5907      2.00000
    140     -15.4556      2.00000
    141     -15.4445      2.00000
    142     -15.4390      2.00000
    143     -15.4248      2.00000
    144     -15.3937      2.00000
    145     -15.3842      2.00000
    146     -15.3807      2.00000
    147     -15.3764      2.00000
    148     -15.3720      2.00000
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    369       0.9118      2.00000
    370       0.9206      2.00000
    371       0.9470      2.00000
    372       0.9842      2.00000
    373       1.0386      2.00000
    374       1.0459      2.00000
    375       1.0635      2.00000
    376       1.0827      2.00000
    377       1.0885      2.00000
    378       1.1020      2.00000
    379       1.1448      2.00000
    380       1.1496      2.00000
    381       1.1530      2.00000
    382       1.1599      2.00000
    383       1.1826      2.00000
    384       1.1888      2.00000
    385       1.1953      2.00000
    386       1.2085      2.00000
    387       1.2239      2.00000
    388       1.2278      2.00000
    389       1.2456      2.00000
    390       1.2552      2.00000
    391       1.2673      2.00000
    392       1.2743      2.00000
    393       1.2851      2.00000
    394       1.2992      2.00000
    395       1.3170      2.00000
    396       1.3289      2.00000
    397       1.3445      2.00000
    398       1.3482      2.00000
    399       1.3512      2.00000
    400       1.3640      2.00000
    401       1.3729      2.00000
    402       1.3912      2.00000
    403       1.4058      2.00000
    404       1.4074      2.00000
    405       1.4380      2.00000
    406       1.4409      2.00000
    407       1.4588      2.00000
    408       1.4730      2.00000
    409       1.4811      2.00000
    410       1.4947      2.00000
    411       1.5029      2.00000
    412       1.5167      2.00000
    413       1.5387      2.00000
    414       1.5483      2.00000
    415       1.5521      2.00000
    416       1.5642      2.00000
    417       1.5786      2.00000
    418       1.5820      2.00000
    419       1.5957      2.00000
    420       1.6101      2.00000
    421       1.6110      2.00000
    422       1.6282      2.00000
    423       1.6380      2.00000
    424       1.6528      2.00000
    425       1.6746      2.00000
    426       1.7304      2.00000
    427       1.7599      2.00000
    428       1.7709      2.00000
    429       1.7966      2.00000
    430       1.8009      2.00000
    431       1.8110      2.00000
    432       1.8202      2.00000
    433       7.6864      0.00000
    434       8.1013      0.00000
    435       8.1377      0.00000
    436       8.2073      0.00000
    437       8.2765      0.00000
    438       8.4204      0.00000
    439       8.4352      0.00000
    440       8.4487      0.00000
    441       8.4754      0.00000
    442       8.4887      0.00000
    443       8.5085      0.00000
    444       8.5505      0.00000
    445       8.5614      0.00000
    446       8.6079      0.00000
    447       8.6146      0.00000
    448       8.6503      0.00000
    449       8.6937      0.00000
    450       8.7549      0.00000
    451       8.7718      0.00000
    452       8.7952      0.00000
    453       8.8060      0.00000
    454       8.8313      0.00000
    455       8.8598      0.00000
    456       8.8796      0.00000
    457       8.8903      0.00000
    458       8.9116      0.00000
    459       8.9228      0.00000
    460       8.9288      0.00000
    461       8.9590      0.00000
    462       8.9659      0.00000
    463       8.9900      0.00000
    464       9.0025      0.00000
    465       9.0299      0.00000
    466       9.0559      0.00000
    467       9.0685      0.00000
    468       9.0808      0.00000
    469       9.1244      0.00000
    470       9.1329      0.00000
    471       9.1455      0.00000
    472       9.1538      0.00000
    473       9.1775      0.00000
    474       9.1853      0.00000
    475       9.2047      0.00000
    476       9.2343      0.00000
    477       9.2372      0.00000
    478       9.2526      0.00000
    479       9.2554      0.00000
    480       9.2775      0.00000
    481       9.3077      0.00000
    482       9.3248      0.00000
    483       9.3274      0.00000
    484       9.3367      0.00000
    485       9.3394      0.00000
    486       9.3523      0.00000
    487       9.3581      0.00000
    488       9.3811      0.00000
    489       9.3947      0.00000
    490       9.3994      0.00000
    491       9.4012      0.00000
    492       9.4197      0.00000
    493       9.4268      0.00000
    494       9.4299      0.00000
    495       9.4429      0.00000
    496       9.4531      0.00000
    497       9.4611      0.00000
    498       9.4746      0.00000
    499       9.4797      0.00000
    500       9.4945      0.00000
    501       9.5005      0.00000
    502       9.5034      0.00000
    503       9.5124      0.00000
    504       9.5398      0.00000
    505       9.5652      0.00000
    506       9.5747      0.00000
    507       9.5861      0.00000
    508       9.6152      0.00000
    509       9.6328      0.00000
    510       9.6488      0.00000
    511       9.6757      0.00000
    512       9.6850      0.00000
    513       9.7145      0.00000
    514       9.7274      0.00000
    515       9.7362      0.00000
    516       9.7572      0.00000
    517       9.7619      0.00000
    518       9.7805      0.00000
    519       9.8093      0.00000
    520       9.8198      0.00000
    521       9.8399      0.00000
    522       9.8811      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.025   0.032  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.52345-16859.57241-15887.80109    29.08512    45.46298   -32.66530
  Hartree  5634.08993  5602.21277  6050.13006    13.95946    26.44756    -5.62877
  E(xc)   -4053.04416 -4053.30188 -4048.69635     0.10247     0.02432    -0.24707
  Local   -2091.63085 -2009.02576 -3352.06376   -41.39189   -71.66412    23.96302
  n-local -2179.83113 -2180.97315 -2195.74585    -0.15864     0.60008     1.01055
  augment  1163.50975  1164.39747  1164.63547    -0.02774    -0.09565     0.82661
  Kinetic 15118.07710 15134.06339 15064.89378    -0.89377    -0.97529    12.27717
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.39169   -43.23845   -45.68663     0.67501    -0.20014    -0.46377
  in kB     -46.34305   -42.28171   -44.67572     0.66007    -0.19571    -0.45351
  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
 -----------------------------------------------------------------------------------------------
   0.969E+02 0.546E+01 0.102E+03   -.116E+03 0.280E+01 -.128E+03   0.190E+02 -.826E+01 0.264E+02   0.346E-03 -.118E-03 -.142E-03
   0.812E+02 -.274E+01 0.949E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.389E-03 -.104E-03 0.413E-03
   0.929E+02 0.519E+01 0.107E+03   -.111E+03 0.401E+01 -.134E+03   0.178E+02 -.921E+01 0.269E+02   -.333E-03 -.345E-03 0.110E-03
   -.796E+02 0.472E+01 -.108E+03   0.977E+02 -.139E+02 0.134E+03   -.181E+02 0.914E+01 -.258E+02   -.295E-03 0.587E-04 0.544E-03
   -.854E+02 0.220E+01 -.957E+02   0.102E+03 -.132E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.187E-03 -.430E-03 -.589E-03
   -.897E+02 -.233E+00 -.999E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.192E-03 -.227E-03 -.280E-04
   -.521E+02 0.791E+02 0.102E+03   0.528E+02 -.987E+02 -.129E+03   -.683E+00 0.196E+02 0.269E+02   -.210E-04 0.125E-03 0.156E-03
   -.396E+02 0.697E+02 0.903E+02   0.383E+02 -.882E+02 -.118E+03   0.134E+01 0.185E+02 0.281E+02   -.432E-04 0.344E-04 -.271E-03
   -.505E+02 0.763E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.477E+00 0.195E+02 0.272E+02   0.559E-04 0.112E-03 -.159E-03
   0.408E+02 -.713E+02 -.110E+03   -.399E+02 0.899E+02 0.139E+03   -.904E+00 -.185E+02 -.282E+02   0.490E-04 0.424E-04 0.457E-03
   0.409E+02 -.727E+02 -.954E+02   -.390E+02 0.913E+02 0.123E+03   -.188E+01 -.187E+02 -.279E+02   0.168E-03 -.399E-03 -.274E-03
   0.441E+02 -.748E+02 -.101E+03   -.433E+02 0.939E+02 0.129E+03   -.834E+00 -.192E+02 -.276E+02   0.388E-03 -.492E-04 -.136E-03
   -.430E+02 -.883E+02 0.101E+03   0.602E+02 0.990E+02 -.128E+03   -.172E+02 -.107E+02 0.267E+02   0.126E-03 -.215E-03 0.498E-03
   -.421E+02 -.700E+02 0.872E+02   0.597E+02 0.777E+02 -.115E+03   -.175E+02 -.764E+01 0.275E+02   -.397E-03 0.881E-04 -.326E-03
   -.421E+02 -.823E+02 0.109E+03   0.590E+02 0.925E+02 -.136E+03   -.169E+02 -.102E+02 0.271E+02   -.202E-03 0.177E-03 -.251E-03
   0.411E+02 0.765E+02 -.110E+03   -.583E+02 -.857E+02 0.138E+03   0.172E+02 0.916E+01 -.278E+02   0.655E-04 0.225E-03 0.461E-03
   0.444E+02 0.720E+02 -.956E+02   -.620E+02 -.796E+02 0.123E+03   0.175E+02 0.757E+01 -.277E+02   -.503E-04 0.357E-03 -.149E-03
   0.431E+02 0.781E+02 -.101E+03   -.606E+02 -.869E+02 0.129E+03   0.174E+02 0.881E+01 -.274E+02   0.105E-03 0.355E-03 -.146E-03
   -.872E+02 -.136E+01 0.981E+02   0.102E+03 -.965E+01 -.126E+03   -.151E+02 0.110E+02 0.275E+02   -.257E-03 0.431E-04 0.115E-02
   -.100E+03 -.892E+01 0.103E+03   0.118E+03 -.235E+00 -.129E+03   -.176E+02 0.916E+01 0.268E+02   -.272E-04 -.249E-03 -.578E-03
   -.921E+02 -.509E+01 0.104E+03   0.109E+03 -.459E+01 -.131E+03   -.168E+02 0.967E+01 0.271E+02   -.226E-03 -.114E-03 -.622E-03
   0.837E+02 0.172E+01 -.107E+03   -.988E+02 0.894E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   0.177E-03 0.972E-04 0.134E-02
   0.985E+02 0.978E+01 -.108E+03   -.115E+03 0.654E-01 0.135E+03   0.167E+02 -.984E+01 -.271E+02   0.676E-04 -.349E-03 -.956E-03
   0.885E+02 0.268E+01 -.994E+02   -.105E+03 0.788E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   0.802E-04 -.150E-03 -.398E-03
   0.443E+02 -.832E+02 0.102E+03   -.459E+02 0.104E+03 -.129E+03   0.163E+01 -.207E+02 0.266E+02   0.895E-04 -.147E-04 0.125E-02
   0.587E+02 -.883E+02 0.995E+02   -.602E+02 0.109E+03 -.126E+03   0.152E+01 -.206E+02 0.261E+02   0.746E-04 0.374E-04 -.920E-03
   0.502E+02 -.812E+02 0.104E+03   -.509E+02 0.101E+03 -.130E+03   0.671E+00 -.202E+02 0.268E+02   0.303E-03 -.689E-04 -.337E-03
   -.438E+02 0.774E+02 -.972E+02   0.424E+02 -.973E+02 0.124E+03   0.137E+01 0.199E+02 -.269E+02   0.117E-03 0.882E-04 0.109E-02
   -.570E+02 0.863E+02 -.109E+03   0.589E+02 -.107E+03 0.135E+03   -.190E+01 0.207E+02 -.263E+02   -.637E-04 0.755E-04 -.618E-03
   -.456E+02 0.780E+02 -.977E+02   0.449E+02 -.978E+02 0.125E+03   0.702E+00 0.198E+02 -.270E+02   0.607E-04 -.164E-04 -.317E-03
   0.395E+02 0.833E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.869E-04 0.244E-03 0.124E-02
   0.463E+02 0.927E+02 0.100E+03   -.631E+02 -.104E+03 -.127E+03   0.167E+02 0.118E+02 0.263E+02   -.196E-03 0.702E-04 -.955E-03
   0.422E+02 0.831E+02 0.104E+03   -.589E+02 -.936E+02 -.131E+03   0.167E+02 0.106E+02 0.270E+02   -.145E-03 0.798E-04 -.746E-04
   -.415E+02 -.757E+02 -.918E+02   0.590E+02 0.843E+02 0.118E+03   -.175E+02 -.860E+01 -.267E+02   -.298E-03 0.715E-04 0.734E-03
   -.446E+02 -.906E+02 -.110E+03   0.610E+02 0.103E+03 0.136E+03   -.164E+02 -.122E+02 -.265E+02   -.337E-03 0.145E-04 -.727E-03
   -.430E+02 -.777E+02 -.979E+02   0.603E+02 0.870E+02 0.125E+03   -.173E+02 -.929E+01 -.272E+02   -.200E-03 -.334E-04 -.502E-04
   -.652E+02 -.280E+02 -.751E+01   0.913E+02 0.474E+02 0.854E+01   -.261E+02 -.194E+02 -.103E+01   0.357E-03 0.139E-03 0.638E-03
   -.636E+02 -.235E+02 -.121E+02   0.889E+02 0.428E+02 0.123E+02   -.253E+02 -.193E+02 -.269E+00   -.168E-04 -.150E-03 -.297E-03
   -.632E+02 -.261E+02 0.302E+01   0.889E+02 0.456E+02 -.280E+01   -.257E+02 -.196E+02 -.219E+00   0.150E-03 0.134E-03 -.604E-04
   0.553E+02 0.351E+02 -.226E+01   -.804E+02 -.556E+02 0.207E+01   0.251E+02 0.206E+02 0.186E+00   0.999E-04 0.610E-04 0.867E-03
   0.654E+02 0.231E+02 0.828E+01   -.913E+02 -.421E+02 -.839E+01   0.258E+02 0.190E+02 0.114E+00   0.963E-04 0.810E-04 -.659E-03
   0.630E+02 0.245E+02 0.651E+01   -.887E+02 -.437E+02 -.694E+01   0.256E+02 0.192E+02 0.423E+00   0.908E-04 -.899E-04 -.215E-03
   0.536E+02 -.417E+02 0.371E+01   -.832E+02 0.545E+02 -.370E+01   0.296E+02 -.128E+02 -.144E-01   -.394E-03 0.427E-03 0.569E-03
   0.551E+02 -.466E+02 -.194E+01   -.844E+02 0.593E+02 0.960E+00   0.293E+02 -.127E+02 0.972E+00   -.319E-04 0.895E-04 -.437E-03
   0.542E+02 -.419E+02 0.586E+01   -.840E+02 0.544E+02 -.606E+01   0.298E+02 -.125E+02 0.204E+00   0.485E-04 -.101E-03 0.644E-05
   -.554E+02 0.478E+02 -.524E+01   0.856E+02 -.597E+02 0.555E+01   -.302E+02 0.119E+02 -.311E+00   0.538E-04 0.357E-03 0.975E-03
   -.520E+02 0.421E+02 0.762E+00   0.813E+02 -.549E+02 -.117E-01   -.293E+02 0.128E+02 -.744E+00   -.286E-03 0.933E-05 -.398E-03
   -.536E+02 0.451E+02 0.315E+00   0.831E+02 -.578E+02 -.124E-01   -.295E+02 0.127E+02 -.297E+00   -.610E-04 0.126E-03 -.358E-03
   0.123E+02 0.683E+02 0.233E+01   -.821E+01 -.100E+03 -.250E+01   -.412E+01 0.318E+02 0.162E+00   0.169E-03 0.238E-03 0.686E-03
   0.104E+02 0.659E+02 -.489E+01   -.750E+01 -.980E+02 0.453E+01   -.292E+01 0.321E+02 0.358E+00   0.193E-03 -.849E-05 -.475E-03
   0.944E+01 0.678E+02 0.585E+01   -.541E+01 -.999E+02 -.588E+01   -.402E+01 0.320E+02 0.309E-01   0.178E-03 -.198E-03 -.106E-03
   -.192E+01 -.651E+02 -.584E+01   -.200E+01 0.973E+02 0.566E+01   0.391E+01 -.322E+02 0.185E+00   0.939E-04 -.484E-03 0.874E-03
   -.156E+02 -.681E+02 0.199E+01   0.123E+02 0.100E+03 -.149E+01   0.333E+01 -.318E+02 -.504E+00   0.186E-03 0.820E-04 -.600E-03
   -.926E+01 -.663E+02 0.914E+00   0.547E+01 0.982E+02 -.942E+00   0.379E+01 -.319E+02 0.274E-01   0.246E-04 -.238E-03 -.468E-03
   -.823E+02 0.112E+02 0.136E+02   0.110E+03 0.380E+01 -.160E+02   -.281E+02 -.150E+02 0.240E+01   0.287E-03 -.361E-03 0.878E-03
   -.922E+02 0.161E+02 -.357E+01   0.121E+03 -.188E+01 0.367E+01   -.290E+02 -.142E+02 -.996E-01   0.154E-03 -.903E-05 -.517E-03
   -.850E+02 0.123E+02 0.968E+01   0.113E+03 0.261E+01 -.106E+02   -.283E+02 -.149E+02 0.950E+00   0.926E-04 -.232E-03 -.278E-03
   0.901E+02 -.154E+02 -.175E+02   -.119E+03 0.115E+01 0.202E+02   0.288E+02 0.143E+02 -.267E+01   -.644E-05 0.834E-04 0.851E-03
   0.889E+02 -.117E+02 0.533E+01   -.118E+03 -.298E+01 -.629E+01   0.288E+02 0.146E+02 0.959E+00   0.523E-03 -.334E-03 -.699E-03
   0.861E+02 -.119E+02 -.702E+00   -.115E+03 -.309E+01 0.775E+00   0.284E+02 0.150E+02 -.724E-01   0.157E-03 0.186E-03 -.310E-03
   0.307E+02 -.813E+02 -.165E+00   -.579E+02 0.986E+02 -.226E+00   0.272E+02 -.174E+02 0.395E+00   -.393E-04 0.464E-04 0.779E-03
   0.364E+02 -.790E+02 -.202E+02   -.636E+02 0.960E+02 0.224E+02   0.273E+02 -.169E+02 -.220E+01   0.286E-03 0.248E-03 -.343E-03
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 -----------------------------------------------------------------------------------------------
   0.157E+02 -.127E+00 -.899E+02   -.140E-12 -.135E-12 0.469E-12   -.157E+02 0.117E+00 0.899E+02   0.834E-03 0.286E-03 0.325E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75494      0.63045      0.49374        -0.004591      0.004453      0.000289
      2.91548      0.73991      7.34800        -0.009729     -0.003729     -0.011701
      2.83072      0.67132     14.27996        -0.006361     -0.004840      0.001037
      2.05987      7.63611      6.32708         0.013326     -0.008278      0.004611
      1.86149      7.53485     13.32615         0.003769     -0.001972      0.010966
      1.90492      7.56192     20.21483         0.006334     -0.006086      0.001345
      7.54109      2.14282      0.44277        -0.001411     -0.001625     -0.004532
      7.46519      2.21164      7.30676        -0.003840      0.005029      0.009318
      7.53887      2.13573     14.26632        -0.000065      0.000132      0.001410
     -2.69925      6.10446      6.42180        -0.000950      0.002542      0.006822
     -2.64948      6.06958     13.33771         0.000623      0.009174      0.014393
     -2.70059      6.10887     20.22699         0.006352      0.004524      0.008395
      3.95516      5.44899      0.42206        -0.006196     -0.004764      0.000194
      3.95926      5.33233      7.29671        -0.002751      0.001333      0.001800
      3.95339      5.45514     14.25868         0.001917     -0.003477      0.003542
      0.83595      2.88539      6.42842        -0.001933      0.006601     -0.001387
      0.83266      2.94538     13.34833        -0.007579     -0.002454      0.015656
      0.81223      2.87346     20.23479         0.000257     -0.002086      0.008180
      1.82635      7.53008      3.83600         0.007235     -0.009753     -0.014083
      1.95312      7.59312     10.82667         0.001953      0.002430     -0.011999
      1.90538      7.57254     17.71254         0.004909     -0.002426     -0.003196
      2.95091      0.72854      2.99395         0.002190      0.006721     -0.003903
      2.90480      0.71685      9.85340        -0.002743     -0.002653     -0.000626
      2.91977      0.72741     16.78161        -0.005325     -0.003748      0.010823
     -2.81531      6.21574      3.92567         0.002359     -0.003681     -0.002714
     -2.80010      6.18955     10.84484         0.001718      0.004214      0.005868
     -2.76725      6.16917     17.72528         0.001393      0.009850     -0.006542
      7.45923      2.15055      2.94151         0.003158     -0.005644      0.007413
      7.60867      2.07024      9.80714        -0.003552      0.001907     -0.002989
      7.49311      2.13297     16.76873         0.000010     -0.003020      0.001789
      0.85148      2.76575      3.92914         0.002284      0.000288      0.003211
      0.84646      2.74313     10.85717        -0.009225     -0.003262     -0.002442
      0.83697      2.78721     17.73396        -0.003118     -0.003170     -0.005402
      3.94830      5.35426      2.91890        -0.004266      0.003506     -0.001381
      3.93941      5.55920      9.79015         0.000561     -0.006893      0.002025
      3.94988      5.41723     16.76144         0.000667      0.003967      0.004462
     -0.83881      4.03258      1.72075         0.006178      0.004999      0.000748
     -0.84519      4.04299      8.61303         0.007303     -0.001091     -0.000629
     -0.84827      4.03479     15.53290         0.007568      0.003777      0.001990
      5.63931      4.24246      5.12781        -0.007102     -0.007947      0.001368
      5.62194      4.24221     12.05160        -0.000366      0.005434      0.003445
      5.62674      4.24343     18.95157         0.001419     -0.005313     -0.002166
      1.71224      5.50235      1.66247         0.010488     -0.001750     -0.000526
      1.71430      5.54348      8.54398        -0.002398      0.003727     -0.006750
      1.71239      5.51499     15.50495        -0.015473      0.006257      0.005247
      3.08729      2.78869      5.17318        -0.003860      0.005243     -0.001518
      3.07556      2.74352     12.09786         0.005182     -0.003169      0.005569
      3.06344      2.73570     18.99443        -0.000551      0.001174      0.005427
     -0.85782      6.98963      1.71057         0.000854     -0.014356     -0.000751
     -0.87663      6.99016      8.59564         0.003772     -0.014327      0.002117
     -0.85201      6.99220     15.52348         0.006198     -0.010750      0.001712
      5.67427      1.29373      5.11850        -0.003379      0.011698      0.000551
      5.66000      1.28164     12.07069        -0.003332     -0.005460     -0.001102
      5.64280      1.28033     18.96834        -0.001137      0.000939     -0.001156
      5.00198      1.03664      1.59273         0.000249     -0.000441      0.002251
      5.06985      1.00352      8.60824         0.001530      0.004010     -0.005567
      5.02783      1.03355     15.46888         0.002073     -0.002017     -0.006198
     -0.21951      7.26728      5.25342        -0.001385     -0.005063      0.005224
     -0.24939      7.25015     12.00780        -0.015577     -0.003791      0.000916
     -0.25037      7.24316     18.96883        -0.007603     -0.002795      0.000386
      6.15174      3.85629      1.66015        -0.007028      0.004105      0.004280
      6.15329      3.82236      8.70619         0.005256     -0.004620     -0.000013
      6.14796      3.83116     15.50729         0.006874      0.001926      0.001445
     -1.36185      4.48767      5.05533         0.008151     -0.005972      0.001331
     -1.36955      4.42391     11.95549         0.002461     -0.000047     -0.003082
     -1.36947      4.44026     18.91651         0.011472     -0.009910      0.000956
      3.14874      3.37788      1.61737        -0.005629      0.011259      0.007293
      3.15382      3.41907      8.69125         0.005921     -0.000772      0.002543
      3.16646      3.40323     15.49157        -0.000897     -0.002131     -0.001185
      1.60118      4.86924      5.10622         0.001602      0.003959      0.003174
      1.64433      4.86902     11.97048        -0.003777      0.017447     -0.004621
      1.62154      4.85918     18.93862         0.004342      0.004924     -0.002539
      4.74780      8.26823      1.96865         0.004977     -0.000454     -0.004523
      0.05800      0.00038      8.32716         0.004139      0.002474      0.002882
      0.00494     -0.00057     15.73661         0.001699      0.000094     -0.001141
      4.67968      8.26723      5.28999        -0.004521     -0.006035     -0.007925
      0.01026      0.00244     12.44094        -0.002116     -0.000929     -0.004676
      4.77442      8.27029     19.18912        -0.003425      0.001616      0.002372
      1.17500      2.06009      1.69300         0.001417     -0.001225      0.004449
      1.20457      2.06254      8.63873         0.001597     -0.002101      0.004547
      1.20404      2.07772     15.50869        -0.000551      0.003175     -0.007631
      3.61004      6.06220      5.07952        -0.002712     -0.008895     -0.006118
      3.60516      6.23155     12.04065        -0.000412     -0.003929     -0.003627
      3.57693      6.19827     18.94298        -0.001777     -0.000104     -0.002318
      7.14454      0.01227      1.66539         0.001160      0.000542      0.002511
      2.46099      8.26192      8.61140        -0.009653      0.000084      0.002966
      2.38068      8.27047     15.49828         0.000234      0.002917     -0.004664
      2.34867      0.00882      5.17964         0.000915      0.001870      0.005227
     -2.40662      8.27155     12.05624        -0.003536      0.000620     -0.004152
      2.39141      0.00188     18.96637         0.000824      0.004083     -0.000259
     -3.59098      6.22121      1.67482         0.003834      0.002763      0.004530
     -3.57873      6.20040      8.62369        -0.002644      0.006596      0.005924
     -3.57092      6.19482     15.50038        -0.000554     -0.001896     -0.006958
     -1.20904      2.15617      5.10664         0.003024      0.009133     -0.005371
     -1.16721      2.04765     12.05167        -0.000033     -0.000923     -0.004045
     -1.19541      2.07573     18.95352        -0.003463      0.000549     -0.000093
     -0.03547      5.48046      6.87573         0.000794      0.005371      0.009841
     -0.00599      5.49989     13.77358         0.004121     -0.002533     -0.002493
     -0.01598      5.49524     20.69638        -0.001392      0.002882      0.002908
      4.80762      2.76266      6.88089         0.001736      0.004812      0.007149
      4.79714      2.77132     13.77532        -0.000718      0.003417     -0.010719
      4.80224      2.78774     20.66047         0.002297     -0.008211      0.002965
      4.76723      2.72877      3.40186        -0.000366      0.005866      0.003953
      4.75977      2.71021     10.36283        -0.005286     -0.004185     -0.000911
      4.76530      2.74153     17.23868         0.002364      0.000642      0.000309
      0.05002      5.58861      3.39848         0.001291      0.006748      0.002253
      0.02358      5.54106     10.29201         0.004575     -0.000739     -0.005323
      0.01625      5.52875     17.21798         0.001770      0.005021     -0.006678
      3.65753      0.24569      1.69666         0.002884      0.007038      0.001444
      3.69852      0.25399      8.59843        -0.003247      0.011143      0.010412
      3.67654      0.24880     15.51218        -0.003872      0.010376     -0.000685
      1.13662      8.03557      5.13552        -0.008887     -0.000460     -0.002402
      1.10875      8.01955     12.05992         0.000949      0.013068      0.005336
      1.10440      8.02116     18.96767         0.004794      0.012946      0.001821
      7.50024      3.06989      1.69054         0.002710     -0.004186     -0.006667
      7.51157      3.05482      8.61032        -0.008741      0.003321     -0.002607
      7.50472      3.05462     15.51954        -0.012764     -0.005661      0.001238
     -2.72878      5.24169      5.13171        -0.005775      0.002923     -0.012095
     -2.71707      5.20888     12.04751        -0.005162     -0.009336     -0.015008
     -2.72250      5.22077     18.95416        -0.007181      0.001010      0.004424
      3.15390      4.93864      1.65136         0.006254     -0.000500     -0.007581
      3.15945      4.97681      8.58060         0.002197     -0.007012      0.003686
      3.16070      4.96636     15.50315         0.017376     -0.006722     -0.002449
      1.62745      3.30621      5.16112         0.004858     -0.010839     -0.001506
      1.63347      3.31108     12.06935         0.010515     -0.007335      0.000165
      1.61777      3.29702     18.97660         0.008327     -0.006712     -0.000329
      3.95819      8.19905      5.95440        -0.002100     -0.001367     -0.013650
      0.00198     -0.00094     13.41927        -0.001550     -0.001029     -0.010067
      4.76046      8.26892     20.16721         0.001504      0.002287      0.005073
      4.69816      8.26355      2.94923         0.000261     -0.002472      0.001645
      0.21346      0.01888      7.35762        -0.008320     -0.001664     -0.003501
      4.77661      8.27053     16.71511        -0.001423     -0.000199     -0.002686
 -----------------------------------------------------------------------------------
    total drift:                                0.007082     -0.010162      0.003819


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61321869 eV

  energy  without entropy=     -934.61321869  energy(sigma->0) =     -934.61321869
 
 d Force = 0.1609591E-03[-0.139E-04, 0.336E-03]  d Energy = 0.1645469E-03-0.359E-05
 d Force =-0.1047634E-01[-0.122E-01,-0.872E-02]  d Ewald  =-0.1047836E-01 0.202E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.39169      0.67501     -0.46377
      0.67501    -43.23845     -0.20014
     -0.46377     -0.20014    -45.68663
  FORCES: max atom, RMS     0.018792    0.009522
  FORCE total and by dimension    0.109405    0.017447
  Stress total and by dimension   78.766903   47.391689


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


    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   :      61348.70 KBytes
  max/ min on nodes  :       5747.80       4786.66

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.77: real time   10.82


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.6573339E-04  (-0.3373314E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8622402 magnetization 

 Broyden mixing:
  rms(total) = 0.59981E-02    rms(broyden)= 0.59805E-02
  rms(prec ) = 0.60712E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.03911457
  -Hartree energ DENC   =    -17286.04726940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62829355
  PAW double counting   =    101773.66782137  -101769.94991193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52050582
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61328443 eV

  energy without entropy =     -934.61328443  energy(sigma->0) =     -934.61328443


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




----------------------------------------- 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    0.73: 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  :  4176
 total energy-change (2. order) :-0.8140720E-04  (-0.1000293E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8624900 magnetization 

 Broyden mixing:
  rms(total) = 0.20019E-02    rms(broyden)= 0.19951E-02
  rms(prec ) = 0.21029E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0688
  1.0688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.03911457
  -Hartree energ DENC   =    -17285.92490105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61987330
  PAW double counting   =    101763.63754376  -101759.91971843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.63445123
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61336583 eV

  energy without entropy =     -934.61336583  energy(sigma->0) =     -934.61336583


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




----------------------------------------- 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    0.89: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5086
 total energy-change (2. order) : 0.1079198E-04  (-0.3279836E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8622612 magnetization 

 Broyden mixing:
  rms(total) = 0.11433E-02    rms(broyden)= 0.11423E-02
  rms(prec ) = 0.12050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6191
  1.0214  2.2167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.03911457
  -Hartree energ DENC   =    -17285.92016713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62013748
  PAW double counting   =    101761.31640429  -101757.59648644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64153105
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61335504 eV

  energy without entropy =     -934.61335504  energy(sigma->0) =     -934.61335504


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




----------------------------------------- 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    0.71: 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  :  3938
 total energy-change (2. order) : 0.1826265E-05  (-0.2041950E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8618705 magnetization 

 Broyden mixing:
  rms(total) = 0.36012E-03    rms(broyden)= 0.35950E-03
  rms(prec ) = 0.38479E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4193
  2.2071  1.0255  1.0255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.03911457
  -Hartree energ DENC   =    -17285.91704820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62051501
  PAW double counting   =    101758.41474898  -101754.69143863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64841819
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61335321 eV

  energy without entropy =     -934.61335321  energy(sigma->0) =     -934.61335321


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




----------------------------------------- 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    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    0.97: real time    0.97

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.2605084E-06  (-0.1440874E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8618705 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.03911457
  -Hartree energ DENC   =    -17285.90786400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61975306
  PAW double counting   =    101757.92468604  -101754.20070467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.65751120
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61335295 eV

  energy without entropy =     -934.61335295  energy(sigma->0) =     -934.61335295


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




 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 -71.4944       2 -71.4878       3 -71.4774       4 -71.5810       5 -71.4629
       6 -71.4777       7 -71.5201       8 -71.4708       9 -71.4828      10 -71.5397
      11 -71.4579      12 -71.4707      13 -71.5365      14 -71.4765      15 -71.4830
      16 -71.5180      17 -71.4743      18 -71.4737      19 -71.5006      20 -71.5078
      21 -71.5130      22 -71.4829      23 -71.4937      24 -71.4626      25 -71.5701
      26 -71.4995      27 -71.4990      28 -71.5087      29 -71.5016      30 -71.4635
      31 -71.5424      32 -71.4990      33 -71.4915      34 -71.5413      35 -71.4730
      36 -71.4572      37 -71.7164      38 -71.7367      39 -71.6919      40 -71.7767
      41 -71.7162      42 -71.7298      43 -71.7407      44 -71.7311      45 -71.6914
      46 -71.7474      47 -71.7254      48 -71.7261      49 -71.7304      50 -71.7274
      51 -71.6933      52 -71.6883      53 -71.7421      54 -71.7255      55 -71.7119
      56 -71.6975      57 -71.6896      58 -71.6885      59 -71.7003      60 -71.7074
      61 -71.7073      62 -71.6993      63 -71.6877      64 -71.8128      65 -71.6848
      66 -71.7066      67 -71.7077      68 -71.6908      69 -71.6867      70 -71.7733
      71 -71.6926      72 -71.7032      73 -71.1074      74 -71.0106      75 -71.1923
      76 -71.2685      77 -71.0773      78 -71.2070      79 -44.6262      80 -44.5788
      81 -44.6027      82 -44.7304      83 -44.6090      84 -44.5996      85 -44.5984
      86 -44.6612      87 -44.6098      88 -44.8446      89 -44.6046      90 -44.6157
      91 -44.6416      92 -44.5519      93 -44.6008      94 -44.6359      95 -44.6029
      96 -44.5994      97 -44.8597      98 -44.9327      99 -44.9138     100 -44.9392
     101 -44.8031     102 -44.7999     103 -44.9253     104 -44.8655     105 -44.8871
     106 -44.8396     107 -44.8623     108 -44.8198     109 -86.5549     110 -86.5501
     111 -86.5269     112 -86.5706     113 -86.5477     114 -86.5518     115 -86.5555
     116 -86.5493     117 -86.5275     118 -86.6170     119 -86.5372     120 -86.5468
     121 -86.5739     122 -86.5420     123 -86.5252     124 -86.5873     125 -86.5421
     126 -86.5467     127 -36.1005     128 -35.7415     129 -35.9469     130 -35.6793
     131 -35.6302     132 -35.9147
 
 
 
 E-fermi :   2.0645     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0503      2.00000
      2     -36.0406      2.00000
      3     -36.0333      2.00000
      4     -36.0270      2.00000
      5     -36.0020      2.00000
      6     -35.9894      2.00000
      7     -35.9860      2.00000
      8     -35.9746      2.00000
      9     -35.9582      2.00000
     10     -35.9549      2.00000
     11     -35.9389      2.00000
     12     -35.9240      2.00000
     13     -35.9226      2.00000
     14     -35.8590      2.00000
     15     -35.7809      2.00000
     16     -35.7679      2.00000
     17     -35.7641      2.00000
     18     -35.7493      2.00000
     19     -35.7399      2.00000
     20     -35.7348      2.00000
     21     -35.7311      2.00000
     22     -35.7281      2.00000
     23     -35.7269      2.00000
     24     -35.7262      2.00000
     25     -35.7255      2.00000
     26     -35.7249      2.00000
     27     -35.7244      2.00000
     28     -35.7240      2.00000
     29     -35.7042      2.00000
     30     -35.6788      2.00000
     31     -18.3407      2.00000
     32     -18.3089      2.00000
     33     -18.3051      2.00000
     34     -18.2947      2.00000
     35     -18.2724      2.00000
     36     -18.2594      2.00000
     37     -18.2544      2.00000
     38     -18.2500      2.00000
     39     -18.2430      2.00000
     40     -18.2250      2.00000
     41     -18.2197      2.00000
     42     -18.1771      2.00000
     43     -18.1680      2.00000
     44     -18.1589      2.00000
     45     -18.1555      2.00000
     46     -18.1435      2.00000
     47     -18.0725      2.00000
     48     -18.0651      2.00000
     49     -17.5659      2.00000
     50     -17.4492      2.00000
     51     -17.4472      2.00000
     52     -17.3316      2.00000
     53     -17.2910      2.00000
     54     -17.2722      2.00000
     55     -17.2554      2.00000
     56     -17.2512      2.00000
     57     -17.2373      2.00000
     58     -17.2328      2.00000
     59     -17.2246      2.00000
     60     -17.2240      2.00000
     61     -17.2192      2.00000
     62     -17.2009      2.00000
     63     -17.1912      2.00000
     64     -17.1832      2.00000
     65     -17.1815      2.00000
     66     -17.1631      2.00000
     67     -17.1602      2.00000
     68     -17.1524      2.00000
     69     -17.1320      2.00000
     70     -17.1233      2.00000
     71     -17.1154      2.00000
     72     -17.1106      2.00000
     73     -17.0972      2.00000
     74     -17.0898      2.00000
     75     -17.0834      2.00000
     76     -17.0800      2.00000
     77     -17.0760      2.00000
     78     -17.0731      2.00000
     79     -17.0665      2.00000
     80     -17.0561      2.00000
     81     -17.0551      2.00000
     82     -17.0510      2.00000
     83     -17.0428      2.00000
     84     -17.0399      2.00000
     85     -17.0372      2.00000
     86     -17.0333      2.00000
     87     -17.0257      2.00000
     88     -17.0058      2.00000
     89     -16.9963      2.00000
     90     -16.9838      2.00000
     91     -16.9759      2.00000
     92     -16.9630      2.00000
     93     -16.9610      2.00000
     94     -16.9545      2.00000
     95     -16.9365      2.00000
     96     -16.9152      2.00000
     97     -16.9005      2.00000
     98     -16.8977      2.00000
     99     -16.8938      2.00000
    100     -16.8903      2.00000
    101     -16.8890      2.00000
    102     -16.8862      2.00000
    103     -16.8779      2.00000
    104     -16.8753      2.00000
    105     -16.8709      2.00000
    106     -16.8697      2.00000
    107     -16.8660      2.00000
    108     -16.8588      2.00000
    109     -16.8570      2.00000
    110     -16.8524      2.00000
    111     -16.8469      2.00000
    112     -16.8381      2.00000
    113     -16.8358      2.00000
    114     -16.8336      2.00000
    115     -16.8239      2.00000
    116     -16.8090      2.00000
    117     -16.8016      2.00000
    118     -16.7971      2.00000
    119     -16.7930      2.00000
    120     -16.7837      2.00000
    121     -16.7745      2.00000
    122     -16.7435      2.00000
    123     -16.7310      2.00000
    124     -16.7062      2.00000
    125     -16.6969      2.00000
    126     -16.6929      2.00000
    127     -16.6875      2.00000
    128     -16.6838      2.00000
    129     -16.6824      2.00000
    130     -16.6738      2.00000
    131     -16.6431      2.00000
    132     -16.6421      2.00000
    133     -16.6372      2.00000
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    353       0.2717      2.00000
    354       0.3107      2.00000
    355       0.3201      2.00000
    356       0.3358      2.00000
    357       0.3386      2.00000
    358       0.4248      2.00000
    359       0.4307      2.00000
    360       0.4523      2.00000
    361       0.4724      2.00000
    362       0.4867      2.00000
    363       0.5038      2.00000
    364       0.5116      2.00000
    365       0.5163      2.00000
    366       0.5618      2.00000
    367       0.8378      2.00000
    368       0.9010      2.00000
    369       0.9127      2.00000
    370       0.9211      2.00000
    371       0.9465      2.00000
    372       0.9839      2.00000
    373       1.0400      2.00000
    374       1.0458      2.00000
    375       1.0641      2.00000
    376       1.0823      2.00000
    377       1.0884      2.00000
    378       1.1020      2.00000
    379       1.1451      2.00000
    380       1.1493      2.00000
    381       1.1528      2.00000
    382       1.1598      2.00000
    383       1.1832      2.00000
    384       1.1886      2.00000
    385       1.1954      2.00000
    386       1.2083      2.00000
    387       1.2239      2.00000
    388       1.2279      2.00000
    389       1.2459      2.00000
    390       1.2555      2.00000
    391       1.2670      2.00000
    392       1.2743      2.00000
    393       1.2850      2.00000
    394       1.2992      2.00000
    395       1.3168      2.00000
    396       1.3290      2.00000
    397       1.3444      2.00000
    398       1.3482      2.00000
    399       1.3509      2.00000
    400       1.3636      2.00000
    401       1.3726      2.00000
    402       1.3913      2.00000
    403       1.4054      2.00000
    404       1.4074      2.00000
    405       1.4379      2.00000
    406       1.4408      2.00000
    407       1.4586      2.00000
    408       1.4728      2.00000
    409       1.4813      2.00000
    410       1.4943      2.00000
    411       1.5030      2.00000
    412       1.5167      2.00000
    413       1.5384      2.00000
    414       1.5484      2.00000
    415       1.5524      2.00000
    416       1.5641      2.00000
    417       1.5786      2.00000
    418       1.5819      2.00000
    419       1.5955      2.00000
    420       1.6100      2.00000
    421       1.6113      2.00000
    422       1.6275      2.00000
    423       1.6378      2.00000
    424       1.6525      2.00000
    425       1.6747      2.00000
    426       1.7305      2.00000
    427       1.7594      2.00000
    428       1.7713      2.00000
    429       1.7965      2.00000
    430       1.8010      2.00000
    431       1.8103      2.00000
    432       1.8203      2.00000
    433       7.6873      0.00000
    434       8.1012      0.00000
    435       8.1374      0.00000
    436       8.2079      0.00000
    437       8.2764      0.00000
    438       8.4204      0.00000
    439       8.4348      0.00000
    440       8.4489      0.00000
    441       8.4755      0.00000
    442       8.4886      0.00000
    443       8.5084      0.00000
    444       8.5507      0.00000
    445       8.5612      0.00000
    446       8.6077      0.00000
    447       8.6149      0.00000
    448       8.6500      0.00000
    449       8.6935      0.00000
    450       8.7549      0.00000
    451       8.7720      0.00000
    452       8.7954      0.00000
    453       8.8058      0.00000
    454       8.8313      0.00000
    455       8.8602      0.00000
    456       8.8798      0.00000
    457       8.8906      0.00000
    458       8.9116      0.00000
    459       8.9228      0.00000
    460       8.9286      0.00000
    461       8.9591      0.00000
    462       8.9662      0.00000
    463       8.9905      0.00000
    464       9.0026      0.00000
    465       9.0299      0.00000
    466       9.0557      0.00000
    467       9.0686      0.00000
    468       9.0805      0.00000
    469       9.1245      0.00000
    470       9.1329      0.00000
    471       9.1456      0.00000
    472       9.1537      0.00000
    473       9.1774      0.00000
    474       9.1853      0.00000
    475       9.2048      0.00000
    476       9.2344      0.00000
    477       9.2375      0.00000
    478       9.2527      0.00000
    479       9.2554      0.00000
    480       9.2776      0.00000
    481       9.3076      0.00000
    482       9.3248      0.00000
    483       9.3272      0.00000
    484       9.3367      0.00000
    485       9.3394      0.00000
    486       9.3520      0.00000
    487       9.3581      0.00000
    488       9.3810      0.00000
    489       9.3948      0.00000
    490       9.3995      0.00000
    491       9.4013      0.00000
    492       9.4200      0.00000
    493       9.4263      0.00000
    494       9.4296      0.00000
    495       9.4433      0.00000
    496       9.4535      0.00000
    497       9.4609      0.00000
    498       9.4746      0.00000
    499       9.4800      0.00000
    500       9.4943      0.00000
    501       9.5009      0.00000
    502       9.5035      0.00000
    503       9.5125      0.00000
    504       9.5397      0.00000
    505       9.5652      0.00000
    506       9.5746      0.00000
    507       9.5861      0.00000
    508       9.6153      0.00000
    509       9.6324      0.00000
    510       9.6491      0.00000
    511       9.6760      0.00000
    512       9.6849      0.00000
    513       9.7147      0.00000
    514       9.7278      0.00000
    515       9.7361      0.00000
    516       9.7573      0.00000
    517       9.7617      0.00000
    518       9.7802      0.00000
    519       9.8095      0.00000
    520       9.8199      0.00000
    521       9.8398      0.00000
    522       9.8796      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.353
 -0.025   0.032  10.300  -0.029  -0.027 -12.243   0.039   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.039 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.86142-16859.99721-15887.64840    28.83276    45.45243   -32.71712
  Hartree  5633.83706  5601.90382  6050.16474    13.84904    26.45807    -5.65216
  E(xc)   -4053.02470 -4053.28247 -4048.67691     0.10189     0.02433    -0.24737
  Local   -2091.02526 -2008.29022 -3352.24550   -41.03230   -71.66708    24.04031
  n-local -2179.83804 -2180.98630 -2195.74490    -0.16020     0.59809     1.00959
  augment  1163.49968  1164.38886  1164.62680    -0.02842    -0.09554     0.82620
  Kinetic 15117.97478 15133.98444 15064.80002    -0.88924    -0.97157    12.27573
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.47677   -43.31796   -45.76304     0.67353    -0.20129    -0.46480
  in kB     -46.42626   -42.35946   -44.75044     0.65863    -0.19683    -0.45452
  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
 -----------------------------------------------------------------------------------------------
   0.969E+02 0.544E+01 0.102E+03   -.116E+03 0.281E+01 -.128E+03   0.190E+02 -.825E+01 0.264E+02   0.106E-03 0.924E-04 -.214E-03
   0.812E+02 -.272E+01 0.949E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.115E-02 0.298E-03 0.180E-03
   0.929E+02 0.521E+01 0.107E+03   -.111E+03 0.398E+01 -.134E+03   0.178E+02 -.920E+01 0.269E+02   -.826E-03 0.248E-03 -.145E-02
   -.796E+02 0.469E+01 -.108E+03   0.977E+02 -.138E+02 0.134E+03   -.181E+02 0.914E+01 -.258E+02   0.528E-03 -.210E-03 0.189E-02
   -.854E+02 0.220E+01 -.956E+02   0.102E+03 -.132E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   0.425E-03 -.494E-03 -.518E-03
   -.896E+02 -.236E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.210E-03 0.658E-04 0.859E-03
   -.521E+02 0.791E+02 0.102E+03   0.527E+02 -.987E+02 -.129E+03   -.682E+00 0.196E+02 0.269E+02   -.311E-03 -.442E-03 -.369E-03
   -.396E+02 0.698E+02 0.903E+02   0.383E+02 -.883E+02 -.118E+03   0.134E+01 0.185E+02 0.281E+02   -.518E-03 0.562E-03 0.114E-02
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.480E+00 0.195E+02 0.272E+02   -.208E-03 0.131E-03 -.105E-02
   0.407E+02 -.713E+02 -.110E+03   -.398E+02 0.898E+02 0.139E+03   -.903E+00 -.185E+02 -.282E+02   -.813E-04 0.609E-03 0.146E-02
   0.408E+02 -.727E+02 -.953E+02   -.389E+02 0.913E+02 0.123E+03   -.189E+01 -.187E+02 -.279E+02   -.195E-03 0.140E-03 -.361E-03
   0.441E+02 -.747E+02 -.101E+03   -.433E+02 0.939E+02 0.129E+03   -.840E+00 -.192E+02 -.276E+02   0.404E-03 0.662E-03 0.140E-02
   -.430E+02 -.883E+02 0.101E+03   0.603E+02 0.990E+02 -.128E+03   -.172E+02 -.107E+02 0.267E+02   0.146E-05 -.638E-03 0.135E-02
   -.422E+02 -.701E+02 0.871E+02   0.597E+02 0.777E+02 -.115E+03   -.175E+02 -.765E+01 0.275E+02   -.129E-03 -.180E-03 0.248E-03
   -.421E+02 -.824E+02 0.109E+03   0.590E+02 0.925E+02 -.136E+03   -.169E+02 -.102E+02 0.271E+02   0.182E-03 -.226E-03 -.142E-02
   0.411E+02 0.766E+02 -.110E+03   -.584E+02 -.857E+02 0.138E+03   0.172E+02 0.915E+01 -.278E+02   0.347E-03 0.103E-03 0.639E-03
   0.444E+02 0.720E+02 -.955E+02   -.620E+02 -.796E+02 0.123E+03   0.175E+02 0.757E+01 -.277E+02   -.645E-03 -.456E-03 0.699E-03
   0.431E+02 0.781E+02 -.101E+03   -.606E+02 -.869E+02 0.128E+03   0.174E+02 0.880E+01 -.274E+02   -.124E-03 -.189E-03 0.899E-03
   -.871E+02 -.134E+01 0.980E+02   0.102E+03 -.967E+01 -.125E+03   -.151E+02 0.110E+02 0.275E+02   0.473E-03 -.248E-03 -.792E-03
   -.100E+03 -.895E+01 0.103E+03   0.118E+03 -.203E+00 -.129E+03   -.176E+02 0.916E+01 0.268E+02   0.391E-03 -.104E-03 -.101E-02
   -.921E+02 -.509E+01 0.104E+03   0.109E+03 -.458E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   0.362E-03 0.533E-04 -.111E-02
   0.836E+02 0.175E+01 -.107E+03   -.988E+02 0.890E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.853E-04 0.391E-03 0.154E-02
   0.985E+02 0.976E+01 -.108E+03   -.115E+03 0.811E-01 0.135E+03   0.167E+02 -.984E+01 -.271E+02   -.553E-03 0.163E-03 0.492E-03
   0.885E+02 0.266E+01 -.994E+02   -.105E+03 0.790E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   -.155E-03 0.246E-03 0.692E-04
   0.442E+02 -.832E+02 0.102E+03   -.459E+02 0.104E+03 -.129E+03   0.163E+01 -.207E+02 0.266E+02   0.127E-04 0.600E-03 0.357E-03
   0.587E+02 -.884E+02 0.995E+02   -.602E+02 0.109E+03 -.126E+03   0.151E+01 -.206E+02 0.261E+02   -.163E-03 0.574E-03 -.966E-03
   0.503E+02 -.811E+02 0.104E+03   -.509E+02 0.101E+03 -.130E+03   0.669E+00 -.202E+02 0.268E+02   -.547E-04 0.568E-03 -.106E-02
   -.438E+02 0.774E+02 -.971E+02   0.425E+02 -.973E+02 0.124E+03   0.136E+01 0.199E+02 -.269E+02   -.215E-04 -.532E-03 0.150E-02
   -.570E+02 0.864E+02 -.109E+03   0.589E+02 -.107E+03 0.135E+03   -.191E+01 0.207E+02 -.263E+02   -.451E-03 0.374E-03 -.275E-03
   -.456E+02 0.780E+02 -.977E+02   0.449E+02 -.978E+02 0.125E+03   0.698E+00 0.198E+02 -.270E+02   -.340E-03 -.276E-03 -.334E-03
   0.395E+02 0.833E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.381E-03 -.143E-03 0.135E-02
   0.463E+02 0.926E+02 0.100E+03   -.630E+02 -.104E+03 -.127E+03   0.167E+02 0.118E+02 0.263E+02   -.560E-03 -.910E-03 -.179E-02
   0.422E+02 0.831E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.270E+02   -.235E-03 -.383E-03 -.334E-03
   -.415E+02 -.757E+02 -.918E+02   0.590E+02 0.843E+02 0.118E+03   -.175E+02 -.860E+01 -.267E+02   -.382E-03 -.672E-04 -.192E-03
   -.446E+02 -.907E+02 -.110E+03   0.610E+02 0.103E+03 0.136E+03   -.164E+02 -.122E+02 -.265E+02   0.376E-04 -.471E-03 0.198E-03
   -.430E+02 -.777E+02 -.978E+02   0.603E+02 0.870E+02 0.125E+03   -.173E+02 -.930E+01 -.272E+02   0.450E-03 -.351E-04 0.324E-03
   -.651E+02 -.280E+02 -.747E+01   0.913E+02 0.473E+02 0.850E+01   -.261E+02 -.194E+02 -.103E+01   0.669E-03 0.501E-03 0.507E-03
   -.637E+02 -.234E+02 -.120E+02   0.890E+02 0.428E+02 0.123E+02   -.253E+02 -.193E+02 -.273E+00   -.235E-03 -.488E-03 0.544E-03
   -.631E+02 -.260E+02 0.299E+01   0.888E+02 0.456E+02 -.276E+01   -.257E+02 -.196E+02 -.221E+00   0.518E-03 0.177E-03 -.862E-03
   0.552E+02 0.350E+02 -.224E+01   -.803E+02 -.556E+02 0.205E+01   0.251E+02 0.206E+02 0.188E+00   -.597E-03 -.777E-03 0.851E-03
   0.654E+02 0.230E+02 0.826E+01   -.913E+02 -.421E+02 -.836E+01   0.258E+02 0.190E+02 0.110E+00   -.768E-03 -.558E-03 -.910E-03
   0.630E+02 0.245E+02 0.650E+01   -.886E+02 -.437E+02 -.693E+01   0.256E+02 0.193E+02 0.426E+00   -.449E-03 -.105E-02 -.654E-04
   0.536E+02 -.417E+02 0.372E+01   -.832E+02 0.545E+02 -.371E+01   0.296E+02 -.128E+02 -.135E-01   0.443E-03 0.340E-03 0.504E-03
   0.551E+02 -.466E+02 -.195E+01   -.844E+02 0.593E+02 0.974E+00   0.293E+02 -.127E+02 0.970E+00   0.607E-05 0.561E-04 0.258E-03
   0.541E+02 -.419E+02 0.589E+01   -.839E+02 0.543E+02 -.609E+01   0.298E+02 -.125E+02 0.203E+00   -.482E-03 0.887E-04 -.632E-03
   -.554E+02 0.478E+02 -.527E+01   0.857E+02 -.597E+02 0.558E+01   -.302E+02 0.119E+02 -.309E+00   0.828E-04 0.165E-03 0.904E-03
   -.519E+02 0.421E+02 0.766E+00   0.813E+02 -.549E+02 -.117E-01   -.293E+02 0.128E+02 -.750E+00   0.130E-02 -.650E-03 -.616E-03
   -.536E+02 0.450E+02 0.337E+00   0.831E+02 -.577E+02 -.388E-01   -.295E+02 0.127E+02 -.292E+00   0.669E-03 -.178E-03 0.496E-04
   0.123E+02 0.683E+02 0.232E+01   -.820E+01 -.100E+03 -.249E+01   -.412E+01 0.317E+02 0.166E+00   -.818E-04 -.382E-04 0.668E-03
   0.104E+02 0.658E+02 -.482E+01   -.748E+01 -.979E+02 0.446E+01   -.292E+01 0.321E+02 0.363E+00   0.568E-04 -.977E-03 0.369E-03
   0.944E+01 0.677E+02 0.586E+01   -.541E+01 -.997E+02 -.588E+01   -.403E+01 0.320E+02 0.262E-01   0.300E-03 -.927E-03 -.691E-03
   -.192E+01 -.651E+02 -.589E+01   -.199E+01 0.972E+02 0.571E+01   0.392E+01 -.322E+02 0.184E+00   -.450E-03 0.115E-02 0.694E-03
   -.157E+02 -.680E+02 0.198E+01   0.123E+02 0.999E+02 -.148E+01   0.332E+01 -.318E+02 -.503E+00   -.458E-03 0.134E-02 -.966E-03
   -.925E+01 -.663E+02 0.892E+00   0.545E+01 0.983E+02 -.919E+00   0.380E+01 -.319E+02 0.259E-01   -.167E-03 0.602E-03 -.220E-04
   -.823E+02 0.112E+02 0.137E+02   0.110E+03 0.379E+01 -.161E+02   -.281E+02 -.150E+02 0.240E+01   0.506E-03 -.653E-04 0.791E-03
   -.921E+02 0.161E+02 -.355E+01   0.121E+03 -.194E+01 0.364E+01   -.290E+02 -.142E+02 -.991E-01   0.600E-03 0.936E-03 0.333E-03
   -.849E+02 0.123E+02 0.970E+01   0.113E+03 0.263E+01 -.107E+02   -.283E+02 -.149E+02 0.958E+00   0.471E-03 0.351E-03 -.116E-02
   0.900E+02 -.154E+02 -.175E+02   -.119E+03 0.117E+01 0.202E+02   0.288E+02 0.143E+02 -.267E+01   -.113E-02 -.578E-04 0.868E-03
   0.889E+02 -.117E+02 0.530E+01   -.118E+03 -.296E+01 -.626E+01   0.288E+02 0.147E+02 0.963E+00   -.911E-03 -.528E-03 -.122E-02
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 -----------------------------------------------------------------------------------------------
   0.157E+02 -.129E+00 -.899E+02   0.325E-12 0.410E-12 0.213E-12   -.157E+02 0.119E+00 0.899E+02   -.320E-03 -.486E-03 0.159E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75503      0.63049      0.49361        -0.003281      0.005959      0.004742
      2.91496      0.73987      7.34812        -0.005314     -0.005229     -0.006855
      2.83030      0.67112     14.28008        -0.004519     -0.005226      0.001351
      2.06012      7.63610      6.32708         0.009053     -0.006580     -0.000783
      1.86141      7.53462     13.32623         0.000086      0.002101      0.005629
      1.90498      7.56191     20.21483         0.005193     -0.005097     -0.001231
      7.54093      2.14276      0.44269        -0.002190      0.000215     -0.002304
      7.46505      2.21188      7.30676        -0.004716      0.002570      0.007740
      7.53888      2.13589     14.26632        -0.000283     -0.001633     -0.000897
     -2.69934      6.10447      6.42189        -0.000874     -0.000462      0.002079
     -2.64949      6.06948     13.33792         0.000682      0.005291      0.006520
     -2.70033      6.10900     20.22713         0.005299      0.000206      0.003572
      3.95540      5.44888      0.42223        -0.005022     -0.003116     -0.006681
      3.95915      5.33236      7.29655        -0.002214     -0.000205      0.005060
      3.95339      5.45504     14.25871         0.003323     -0.003200      0.002842
      0.83604      2.88550      6.42850        -0.001360      0.005929     -0.000080
      0.83252      2.94545     13.34867        -0.003120      0.000442      0.005166
      0.81227      2.87344     20.23500         0.002793     -0.000975      0.005234
      1.82643      7.53005      3.83574         0.003188     -0.008153     -0.005638
      1.95307      7.59315     10.82671        -0.001752      0.005464     -0.008309
      1.90543      7.57252     17.71236         0.001962     -0.000381      0.002383
      2.95085      0.72874      2.99402         0.001918      0.007321     -0.003923
      2.90474      0.71669      9.85355        -0.002635     -0.001555     -0.000761
      2.91976      0.72732     16.78172        -0.003060     -0.003444      0.007549
     -2.81530      6.21582      3.92569         0.002947     -0.004761     -0.001752
     -2.80015      6.18969     10.84495         0.000582      0.003884      0.005076
     -2.76719      6.16931     17.72522         0.001154      0.005270     -0.000721
      7.45943      2.15047      2.94159         0.002653     -0.002432      0.002248
      7.60847      2.07038      9.80718        -0.004149     -0.001505     -0.001713
      7.49307      2.13287     16.76871        -0.000910     -0.002483      0.001534
      0.85158      2.76557      3.92935         0.002100      0.001054      0.001673
      0.84636      2.74309     10.85717        -0.005202     -0.001562      0.003780
      0.83680      2.78700     17.73408         0.000068     -0.002424     -0.002609
      3.94824      5.35446      2.91876        -0.003187      0.004588      0.002992
      3.93946      5.55889      9.79017         0.001900     -0.005896      0.001967
      3.95000      5.41725     16.76163         0.000908      0.001983      0.001372
     -0.83872      4.03261      1.72060         0.001677      0.001554      0.001115
     -0.84505      4.04278      8.61318         0.007046     -0.000514     -0.001422
     -0.84810      4.03483     15.53301         0.002232     -0.001164      0.001780
      5.63928      4.24235      5.12774        -0.004316     -0.005376      0.001545
      5.62182      4.24232     12.05163        -0.003531      0.002832      0.002219
      5.62693      4.24330     18.95157         0.002120     -0.003379     -0.001338
      1.71232      5.50258      1.66231         0.009797     -0.002533     -0.000420
      1.71437      5.54341      8.54398        -0.000726      0.002847     -0.006485
      1.71235      5.51495     15.50515        -0.005011      0.003005      0.004057
      3.08739      2.78898      5.17322        -0.000281      0.003416     -0.000443
      3.07553      2.74338     12.09813         0.004029     -0.002816      0.003868
      3.06350      2.73567     18.99439         0.000582      0.000254      0.005832
     -0.85798      6.98967      1.71064         0.000063     -0.011106      0.000602
     -0.87658      6.99002      8.59562         0.002858     -0.003857      0.002079
     -0.85188      6.99200     15.52356         0.004309     -0.000759      0.000181
      5.67425      1.29380      5.11846        -0.001956      0.006997      0.001528
      5.65985      1.28177     12.07078        -0.003528     -0.006502     -0.001171
      5.64282      1.28036     18.96830        -0.000518      0.003937     -0.000939
      5.00213      1.03650      1.59291        -0.002617      0.000972      0.002114
      5.06970      1.00378      8.60820        -0.001703      0.001451     -0.005877
      5.02776      1.03356     15.46855         0.000628     -0.001418     -0.005853
     -0.21964      7.26731      5.25344         0.005953     -0.002635      0.005272
     -0.24960      7.24998     12.00772        -0.009714      0.001959      0.001773
     -0.25049      7.24334     18.96884        -0.001262     -0.001313      0.000178
      6.15165      3.85635      1.66041        -0.003476      0.001304      0.003630
      6.15348      3.82259      8.70630        -0.000195     -0.002582      0.000044
      6.14809      3.83132     15.50728         0.005017      0.001147      0.001879
     -1.36175      4.48757      5.05536         0.002978     -0.001961      0.001595
     -1.36963      4.42382     11.95524        -0.001210      0.001863     -0.002337
     -1.36922      4.44014     18.91650         0.004820     -0.005027      0.001161
      3.14879      3.37807      1.61757        -0.007156      0.005791      0.006421
      3.15398      3.41900      8.69126         0.005298     -0.003985      0.001798
      3.16646      3.40315     15.49157         0.001263     -0.001547     -0.000443
      1.60110      4.86931      5.10625         0.001601      0.002153      0.002815
      1.64440      4.86919     11.97037        -0.004353      0.006569     -0.003420
      1.62167      4.85917     18.93848         0.003951     -0.000236     -0.001367
      4.74791      8.26818      1.96858         0.005021     -0.000082     -0.001868
      0.05790      0.00035      8.32740         0.004293      0.002839     -0.001693
      0.00485     -0.00060     15.73642         0.001717      0.000090     -0.001612
      4.67961      8.26722      5.28913        -0.006555     -0.006337     -0.004196
      0.01019      0.00246     12.44042        -0.002031     -0.000979     -0.005647
      4.77444      8.27031     19.18929        -0.003654      0.001548      0.002960
      1.17505      2.06006      1.69318         0.000843     -0.001062      0.003441
      1.20458      2.06247      8.63897         0.000239     -0.001238      0.002661
      1.20402      2.07774     15.50856        -0.001576      0.002963     -0.004901
      3.61001      6.06180      5.07956        -0.001962     -0.008175     -0.008254
      3.60510      6.23159     12.04040        -0.000905     -0.003530     -0.002167
      3.57697      6.19827     18.94294        -0.001805      0.000665     -0.001257
      7.14459      0.01218      1.66551         0.001954      0.000249      0.001359
      2.46070      8.26194      8.61137        -0.008215      0.000083      0.003080
      2.38053      8.27047     15.49815         0.001112      0.002101     -0.003366
      2.34852      0.00887      5.17979         0.000429      0.001234      0.003760
     -2.40660      8.27168     12.05616        -0.004129     -0.000799     -0.002207
      2.39151      0.00198     18.96644        -0.000115      0.003386     -0.000599
     -3.59083      6.22126      1.67500         0.003301      0.002820      0.003149
     -3.57870      6.20057      8.62384        -0.002520      0.006159      0.005179
     -3.57086      6.19484     15.50023         0.000317     -0.000699     -0.005187
     -1.20910      2.15630      5.10670         0.003847      0.008411     -0.006149
     -1.16723      2.04767     12.05150        -0.000050     -0.000734     -0.002862
     -1.19556      2.07574     18.95353        -0.002029      0.000468     -0.000274
     -0.03533      5.48039      6.87589         0.000182      0.004599      0.008177
     -0.00602      5.49972     13.77352         0.004176     -0.002146     -0.000718
     -0.01582      5.49539     20.69640        -0.001906      0.002992      0.001516
      4.80781      2.76268      6.88107         0.001745      0.005662      0.004900
      4.79720      2.77157     13.77511        -0.000478      0.003463     -0.007214
      4.80216      2.78792     20.66062         0.002612     -0.008692      0.002484
      4.76723      2.72841      3.40198        -0.000251      0.007348      0.002741
      4.75983      2.71047     10.36283        -0.005061     -0.003878     -0.000763
      4.76545      2.74153     17.23863         0.002040      0.000436      0.000932
      0.04999      5.58835      3.39847         0.001458      0.007880      0.000988
      0.02352      5.54118     10.29186         0.004949     -0.001573     -0.003629
      0.01641      5.52881     17.21781         0.001524      0.004850     -0.004798
      3.65745      0.24586      1.69675         0.005992      0.000468     -0.002306
      3.69838      0.25408      8.59852        -0.002645      0.003755      0.005397
      3.67646      0.24883     15.51216        -0.004357      0.000887      0.001188
      1.13669      8.03555      5.13542        -0.009821     -0.002687     -0.003557
      1.10856      8.01971     12.06003         0.003455      0.001416      0.003983
      1.10447      8.02129     18.96765         0.002609      0.004360     -0.000847
      7.50018      3.06987      1.69045         0.005359     -0.003235     -0.002134
      7.51148      3.05487      8.61036        -0.001872      0.005736     -0.002190
      7.50471      3.05461     15.51960        -0.005479      0.000031      0.001641
     -2.72880      5.24169      5.13163        -0.003665      0.001431     -0.006863
     -2.71723      5.20884     12.04746         0.003740     -0.003527     -0.008102
     -2.72240      5.22079     18.95422        -0.000774      0.003288      0.002438
      3.15393      4.93872      1.65129         0.005554      0.002053     -0.003634
      3.15956      4.97665      8.58055        -0.000670     -0.002220      0.001829
      3.16096      4.96627     15.50328         0.003396     -0.002331     -0.001370
      1.62757      3.30622      5.16119         0.000050     -0.007641     -0.000234
      1.63349      3.31102     12.06948         0.003213     -0.001522      0.001888
      1.61783      3.29688     18.97668         0.001982     -0.002095     -0.001926
      3.95786      8.19888      5.95334         0.000274     -0.001019     -0.014590
      0.00181     -0.00107     13.41871        -0.001333     -0.000837     -0.008106
      4.76047      8.26909     20.16738         0.001574      0.002051      0.004340
      4.69826      8.26339      2.94923         0.000064     -0.002332     -0.000716
      0.21348      0.01872      7.35778        -0.010054     -0.001473     -0.000000
      4.77676      8.27051     16.71491        -0.001798     -0.000176     -0.002321
 -----------------------------------------------------------------------------------
    total drift:                                0.007779     -0.009932      0.003700


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61335295 eV

  energy  without entropy=     -934.61335295  energy(sigma->0) =     -934.61335295
 
 d Force = 0.1315161E-03[ 0.944E-04, 0.169E-03]  d Energy = 0.1342619E-03-0.275E-05
 d Force = 0.6100068E+00[ 0.609E+00, 0.611E+00]  d Ewald  = 0.6100091E+00-0.235E-05


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -47.47677      0.67353     -0.46480
      0.67353    -43.31796     -0.20129
     -0.46480     -0.20129    -45.76304
  FORCES: max atom, RMS     0.014628    0.006544
  FORCE total and by dimension    0.075185    0.014590
  Stress total and by dimension   78.906053   47.476774
 Conjugate gradient step on ions:
 trial-energy change:   -0.000134  1 .order   -0.000132   -0.000169   -0.000094
  (g-gl).g = 0.271E-03      g.g   = 0.231E-03  gl.gl    = 0.490E-03
 g(Force)  = 0.231E-03   g(Stress)= 0.000E+00 ortho     =-0.134E-04
 gamma     =   0.55279
 trial     =   0.75428
 opt step  =   1.71406  (harmonic =   1.71406) maximal distance =0.00076704
 next E    =  -934.613410   (d E  =  -0.00019)


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


    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   :      61349.08 KBytes
  max/ min on nodes  :       5748.16       4786.99

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.08: real time    9.13


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.5338115E-04  (-0.5466164E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8610555 magnetization 

 Broyden mixing:
  rms(total) = 0.76613E-02    rms(broyden)= 0.76390E-02
  rms(prec ) = 0.77542E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.81380488
  -Hartree energ DENC   =    -17285.41384886
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60951077
  PAW double counting   =    101757.34171988  -101753.61699445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.36728469
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61329983 eV

  energy without entropy =     -934.61329983  energy(sigma->0) =     -934.61329983


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




----------------------------------------- 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    0.05
    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) :-0.1330966E-03  (-0.1626335E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8613632 magnetization 

 Broyden mixing:
  rms(total) = 0.25686E-02    rms(broyden)= 0.25600E-02
  rms(prec ) = 0.26996E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0647
  1.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.81380488
  -Hartree energ DENC   =    -17285.26211432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59905464
  PAW double counting   =    101744.54132704  -101740.81672477
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50857303
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61343293 eV

  energy without entropy =     -934.61343293  energy(sigma->0) =     -934.61343293


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




----------------------------------------- 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5060
 total energy-change (2. order) : 0.1753411E-04  (-0.5275933E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8610563 magnetization 

 Broyden mixing:
  rms(total) = 0.14633E-02    rms(broyden)= 0.14620E-02
  rms(prec ) = 0.15428E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6065
  1.0191  2.1938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.81380488
  -Hartree energ DENC   =    -17285.25805306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59952309
  PAW double counting   =    101741.66552736  -101737.93817460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51583571
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61341540 eV

  energy without entropy =     -934.61341540  energy(sigma->0) =     -934.61341540


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




----------------------------------------- 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    0.72: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4008
 total energy-change (2. order) : 0.3001187E-05  (-0.3321616E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8605510 magnetization 

 Broyden mixing:
  rms(total) = 0.46794E-03    rms(broyden)= 0.46715E-03
  rms(prec ) = 0.49979E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4251
  2.1857  1.0448  1.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.81380488
  -Hartree energ DENC   =    -17285.25429483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60000915
  PAW double counting   =    101738.07225201  -101734.34038343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52459280
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61341239 eV

  energy without entropy =     -934.61341239  energy(sigma->0) =     -934.61341239


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




----------------------------------------- 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    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  :  2781
 total energy-change (2. order) : 0.4811009E-06  (-0.2639739E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8605510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.81380488
  -Hartree energ DENC   =    -17285.24200913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59899153
  PAW double counting   =    101737.39836221  -101733.66554197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53681207
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61341191 eV

  energy without entropy =     -934.61341191  energy(sigma->0) =     -934.61341191


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




 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 -71.4938       2 -71.4901       3 -71.4776       4 -71.5826       5 -71.4636
       6 -71.4765       7 -71.5200       8 -71.4725       9 -71.4827      10 -71.5398
      11 -71.4574      12 -71.4692      13 -71.5353      14 -71.4780      15 -71.4835
      16 -71.5180      17 -71.4756      18 -71.4718      19 -71.5008      20 -71.5085
      21 -71.5113      22 -71.4838      23 -71.4973      24 -71.4616      25 -71.5711
      26 -71.5011      27 -71.4967      28 -71.5077      29 -71.5032      30 -71.4632
      31 -71.5425      32 -71.5010      33 -71.4891      34 -71.5390      35 -71.4750
      36 -71.4573      37 -71.7154      38 -71.7368      39 -71.6897      40 -71.7772
      41 -71.7193      42 -71.7293      43 -71.7395      44 -71.7321      45 -71.6883
      46 -71.7487      47 -71.7286      48 -71.7256      49 -71.7283      50 -71.7291
      51 -71.6909      52 -71.6895      53 -71.7458      54 -71.7252      55 -71.7114
      56 -71.7011      57 -71.6899      58 -71.6888      59 -71.7011      60 -71.7046
      61 -71.7070      62 -71.7015      63 -71.6877      64 -71.8131      65 -71.6851
      66 -71.7040      67 -71.7071      68 -71.6936      69 -71.6868      70 -71.7735
      71 -71.6932      72 -71.7006      73 -71.1057      74 -71.0123      75 -71.1907
      76 -71.2681      77 -71.0783      78 -71.2045      79 -44.6254      80 -44.5803
      81 -44.6013      82 -44.7300      83 -44.6097      84 -44.5982      85 -44.5969
      86 -44.6634      87 -44.6086      88 -44.8453      89 -44.6054      90 -44.6131
      91 -44.6399      92 -44.5535      93 -44.5994      94 -44.6357      95 -44.6037
      96 -44.5975      97 -44.8603      98 -44.9318      99 -44.9117     100 -44.9409
     101 -44.8040     102 -44.7999     103 -44.9247     104 -44.8686     105 -44.8871
     106 -44.8395     107 -44.8626     108 -44.8162     109 -86.5546     110 -86.5537
     111 -86.5268     112 -86.5726     113 -86.5502     114 -86.5508     115 -86.5557
     116 -86.5501     117 -86.5270     118 -86.6182     119 -86.5387     120 -86.5461
     121 -86.5720     122 -86.5437     123 -86.5251     124 -86.5875     125 -86.5452
     126 -86.5455     127 -36.0990     128 -35.7429     129 -35.9441     130 -35.6763
     131 -35.6304     132 -35.9132
 
 
 
 E-fermi :   2.0634     XC(G=0): -10.0059     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0517      2.00000
      2     -36.0397      2.00000
      3     -36.0331      2.00000
      4     -36.0249      2.00000
      5     -36.0020      2.00000
      6     -35.9898      2.00000
      7     -35.9890      2.00000
      8     -35.9749      2.00000
      9     -35.9582      2.00000
     10     -35.9555      2.00000
     11     -35.9354      2.00000
     12     -35.9247      2.00000
     13     -35.9228      2.00000
     14     -35.8587      2.00000
     15     -35.7830      2.00000
     16     -35.7677      2.00000
     17     -35.7624      2.00000
     18     -35.7484      2.00000
     19     -35.7374      2.00000
     20     -35.7339      2.00000
     21     -35.7316      2.00000
     22     -35.7282      2.00000
     23     -35.7259      2.00000
     24     -35.7258      2.00000
     25     -35.7251      2.00000
     26     -35.7238      2.00000
     27     -35.7229      2.00000
     28     -35.7225      2.00000
     29     -35.7056      2.00000
     30     -35.6804      2.00000
     31     -18.3406      2.00000
     32     -18.3077      2.00000
     33     -18.3053      2.00000
     34     -18.2947      2.00000
     35     -18.2716      2.00000
     36     -18.2586      2.00000
     37     -18.2535      2.00000
     38     -18.2498      2.00000
     39     -18.2425      2.00000
     40     -18.2246      2.00000
     41     -18.2191      2.00000
     42     -18.1766      2.00000
     43     -18.1677      2.00000
     44     -18.1584      2.00000
     45     -18.1551      2.00000
     46     -18.1427      2.00000
     47     -18.0720      2.00000
     48     -18.0645      2.00000
     49     -17.5661      2.00000
     50     -17.4489      2.00000
     51     -17.4474      2.00000
     52     -17.3315      2.00000
     53     -17.2914      2.00000
     54     -17.2715      2.00000
     55     -17.2558      2.00000
     56     -17.2515      2.00000
     57     -17.2377      2.00000
     58     -17.2323      2.00000
     59     -17.2242      2.00000
     60     -17.2239      2.00000
     61     -17.2188      2.00000
     62     -17.2011      2.00000
     63     -17.1912      2.00000
     64     -17.1834      2.00000
     65     -17.1813      2.00000
     66     -17.1629      2.00000
     67     -17.1598      2.00000
     68     -17.1520      2.00000
     69     -17.1315      2.00000
     70     -17.1233      2.00000
     71     -17.1153      2.00000
     72     -17.1102      2.00000
     73     -17.0974      2.00000
     74     -17.0899      2.00000
     75     -17.0831      2.00000
     76     -17.0798      2.00000
     77     -17.0755      2.00000
     78     -17.0730      2.00000
     79     -17.0667      2.00000
     80     -17.0558      2.00000
     81     -17.0552      2.00000
     82     -17.0510      2.00000
     83     -17.0432      2.00000
     84     -17.0398      2.00000
     85     -17.0367      2.00000
     86     -17.0330      2.00000
     87     -17.0252      2.00000
     88     -17.0051      2.00000
     89     -16.9962      2.00000
     90     -16.9838      2.00000
     91     -16.9762      2.00000
     92     -16.9632      2.00000
     93     -16.9608      2.00000
     94     -16.9543      2.00000
     95     -16.9362      2.00000
     96     -16.9150      2.00000
     97     -16.8997      2.00000
     98     -16.8971      2.00000
     99     -16.8938      2.00000
    100     -16.8908      2.00000
    101     -16.8881      2.00000
    102     -16.8855      2.00000
    103     -16.8780      2.00000
    104     -16.8751      2.00000
    105     -16.8704      2.00000
    106     -16.8698      2.00000
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    325      -0.2499      2.00000
    326      -0.2439      2.00000
    327      -0.2107      2.00000
    328      -0.2005      2.00000
    329      -0.1939      2.00000
    330      -0.1563      2.00000
    331      -0.1120      2.00000
    332      -0.0837      2.00000
    333      -0.0546      2.00000
    334      -0.0415      2.00000
    335      -0.0385      2.00000
    336      -0.0337      2.00000
    337       0.0254      2.00000
    338       0.0443      2.00000
    339       0.0642      2.00000
    340       0.1014      2.00000
    341       0.1062      2.00000
    342       0.1132      2.00000
    343       0.1501      2.00000
    344       0.1542      2.00000
    345       0.1575      2.00000
    346       0.1658      2.00000
    347       0.1692      2.00000
    348       0.1864      2.00000
    349       0.2051      2.00000
    350       0.2082      2.00000
    351       0.2245      2.00000
    352       0.2323      2.00000
    353       0.2718      2.00000
    354       0.3113      2.00000
    355       0.3197      2.00000
    356       0.3359      2.00000
    357       0.3386      2.00000
    358       0.4249      2.00000
    359       0.4309      2.00000
    360       0.4524      2.00000
    361       0.4724      2.00000
    362       0.4871      2.00000
    363       0.5035      2.00000
    364       0.5119      2.00000
    365       0.5167      2.00000
    366       0.5619      2.00000
    367       0.8374      2.00000
    368       0.9021      2.00000
    369       0.9139      2.00000
    370       0.9216      2.00000
    371       0.9457      2.00000
    372       0.9835      2.00000
    373       1.0417      2.00000
    374       1.0456      2.00000
    375       1.0647      2.00000
    376       1.0816      2.00000
    377       1.0883      2.00000
    378       1.1021      2.00000
    379       1.1454      2.00000
    380       1.1488      2.00000
    381       1.1526      2.00000
    382       1.1599      2.00000
    383       1.1837      2.00000
    384       1.1885      2.00000
    385       1.1956      2.00000
    386       1.2080      2.00000
    387       1.2238      2.00000
    388       1.2279      2.00000
    389       1.2462      2.00000
    390       1.2559      2.00000
    391       1.2666      2.00000
    392       1.2743      2.00000
    393       1.2848      2.00000
    394       1.2992      2.00000
    395       1.3165      2.00000
    396       1.3292      2.00000
    397       1.3443      2.00000
    398       1.3483      2.00000
    399       1.3505      2.00000
    400       1.3632      2.00000
    401       1.3721      2.00000
    402       1.3915      2.00000
    403       1.4049      2.00000
    404       1.4074      2.00000
    405       1.4377      2.00000
    406       1.4407      2.00000
    407       1.4582      2.00000
    408       1.4725      2.00000
    409       1.4814      2.00000
    410       1.4939      2.00000
    411       1.5030      2.00000
    412       1.5167      2.00000
    413       1.5381      2.00000
    414       1.5485      2.00000
    415       1.5530      2.00000
    416       1.5638      2.00000
    417       1.5785      2.00000
    418       1.5818      2.00000
    419       1.5952      2.00000
    420       1.6099      2.00000
    421       1.6116      2.00000
    422       1.6269      2.00000
    423       1.6376      2.00000
    424       1.6521      2.00000
    425       1.6748      2.00000
    426       1.7307      2.00000
    427       1.7588      2.00000
    428       1.7716      2.00000
    429       1.7960      2.00000
    430       1.8014      2.00000
    431       1.8096      2.00000
    432       1.8204      2.00000
    433       7.6884      0.00000
    434       8.1010      0.00000
    435       8.1370      0.00000
    436       8.2085      0.00000
    437       8.2762      0.00000
    438       8.4202      0.00000
    439       8.4343      0.00000
    440       8.4491      0.00000
    441       8.4757      0.00000
    442       8.4885      0.00000
    443       8.5082      0.00000
    444       8.5509      0.00000
    445       8.5609      0.00000
    446       8.6074      0.00000
    447       8.6153      0.00000
    448       8.6496      0.00000
    449       8.6932      0.00000
    450       8.7549      0.00000
    451       8.7723      0.00000
    452       8.7957      0.00000
    453       8.8055      0.00000
    454       8.8313      0.00000
    455       8.8607      0.00000
    456       8.8800      0.00000
    457       8.8911      0.00000
    458       8.9117      0.00000
    459       8.9228      0.00000
    460       8.9283      0.00000
    461       8.9593      0.00000
    462       8.9665      0.00000
    463       8.9912      0.00000
    464       9.0026      0.00000
    465       9.0298      0.00000
    466       9.0554      0.00000
    467       9.0688      0.00000
    468       9.0802      0.00000
    469       9.1245      0.00000
    470       9.1328      0.00000
    471       9.1456      0.00000
    472       9.1536      0.00000
    473       9.1773      0.00000
    474       9.1853      0.00000
    475       9.2050      0.00000
    476       9.2345      0.00000
    477       9.2379      0.00000
    478       9.2528      0.00000
    479       9.2555      0.00000
    480       9.2777      0.00000
    481       9.3075      0.00000
    482       9.3248      0.00000
    483       9.3270      0.00000
    484       9.3368      0.00000
    485       9.3393      0.00000
    486       9.3517      0.00000
    487       9.3582      0.00000
    488       9.3809      0.00000
    489       9.3948      0.00000
    490       9.3996      0.00000
    491       9.4015      0.00000
    492       9.4204      0.00000
    493       9.4255      0.00000
    494       9.4293      0.00000
    495       9.4437      0.00000
    496       9.4539      0.00000
    497       9.4605      0.00000
    498       9.4746      0.00000
    499       9.4805      0.00000
    500       9.4939      0.00000
    501       9.5014      0.00000
    502       9.5035      0.00000
    503       9.5125      0.00000
    504       9.5396      0.00000
    505       9.5651      0.00000
    506       9.5744      0.00000
    507       9.5861      0.00000
    508       9.6154      0.00000
    509       9.6318      0.00000
    510       9.6496      0.00000
    511       9.6764      0.00000
    512       9.6849      0.00000
    513       9.7149      0.00000
    514       9.7284      0.00000
    515       9.7360      0.00000
    516       9.7574      0.00000
    517       9.7617      0.00000
    518       9.7797      0.00000
    519       9.8098      0.00000
    520       9.8200      0.00000
    521       9.8397      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.353
 -0.025   0.032  10.300  -0.029  -0.027 -12.243   0.039   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.039 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.29118-16860.53683-15887.45367    28.51156    45.43933   -32.78310
  Hartree  5633.51583  5601.51202  6050.21291    13.70825    26.47114    -5.68220
  E(xc)   -4052.99999 -4053.25782 -4048.65223     0.10117     0.02432    -0.24774
  Local   -2090.25010 -2007.35111 -3352.47770   -40.57409   -71.67073    24.13940
  n-local -2179.85315 -2181.00788 -2195.74826    -0.16158     0.59558     1.00803
  augment  1163.48797  1164.37902  1164.61686    -0.02924    -0.09541     0.82571
  Kinetic 15117.84643 15133.88611 15064.68235    -0.88349    -0.96676    12.27427
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.58308   -43.41538   -45.85862     0.67259    -0.20253    -0.46565
  in kB     -46.53021   -42.45473   -44.84391     0.65770    -0.19805    -0.45535
  external pressure =      -44.61 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
 -----------------------------------------------------------------------------------------------
   0.968E+02 0.541E+01 0.102E+03   -.116E+03 0.284E+01 -.128E+03   0.190E+02 -.824E+01 0.264E+02   0.134E-03 0.101E-03 -.212E-03
   0.811E+02 -.269E+01 0.949E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.132E-02 0.367E-03 0.295E-03
   0.929E+02 0.524E+01 0.107E+03   -.111E+03 0.395E+01 -.134E+03   0.178E+02 -.919E+01 0.268E+02   -.957E-03 0.350E-03 -.191E-02
   -.796E+02 0.464E+01 -.108E+03   0.976E+02 -.138E+02 0.134E+03   -.181E+02 0.914E+01 -.258E+02   0.580E-03 -.213E-03 0.231E-02
   -.854E+02 0.220E+01 -.956E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   0.540E-03 -.590E-03 -.748E-03
   -.896E+02 -.239E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.234E-03 0.117E-03 0.111E-02
   -.520E+02 0.791E+02 0.102E+03   0.527E+02 -.987E+02 -.129E+03   -.681E+00 0.196E+02 0.269E+02   -.384E-03 -.550E-03 -.397E-03
   -.397E+02 0.699E+02 0.904E+02   0.383E+02 -.884E+02 -.118E+03   0.133E+01 0.185E+02 0.281E+02   -.626E-03 0.641E-03 0.144E-02
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.959E+02 -.136E+03   -.485E+00 0.195E+02 0.272E+02   -.252E-03 0.138E-03 -.140E-02
   0.407E+02 -.713E+02 -.110E+03   -.398E+02 0.898E+02 0.138E+03   -.903E+00 -.185E+02 -.282E+02   -.841E-04 0.733E-03 0.179E-02
   0.408E+02 -.727E+02 -.953E+02   -.389E+02 0.913E+02 0.123E+03   -.190E+01 -.186E+02 -.278E+02   -.256E-03 0.167E-03 -.597E-03
   0.441E+02 -.746E+02 -.101E+03   -.433E+02 0.938E+02 0.129E+03   -.848E+00 -.192E+02 -.276E+02   0.466E-03 0.792E-03 0.174E-02
   -.431E+02 -.883E+02 0.102E+03   0.603E+02 0.990E+02 -.128E+03   -.173E+02 -.107E+02 0.267E+02   0.757E-05 -.755E-03 0.164E-02
   -.422E+02 -.701E+02 0.870E+02   0.597E+02 0.778E+02 -.115E+03   -.175E+02 -.766E+01 0.275E+02   -.123E-03 -.235E-03 0.394E-03
   -.420E+02 -.824E+02 0.109E+03   0.589E+02 0.926E+02 -.136E+03   -.168E+02 -.102E+02 0.271E+02   0.216E-03 -.263E-03 -.187E-02
   0.412E+02 0.766E+02 -.110E+03   -.584E+02 -.858E+02 0.138E+03   0.172E+02 0.915E+01 -.278E+02   0.425E-03 0.956E-04 0.813E-03
   0.444E+02 0.719E+02 -.954E+02   -.619E+02 -.795E+02 0.123E+03   0.175E+02 0.756E+01 -.277E+02   -.755E-03 -.567E-03 0.698E-03
   0.431E+02 0.780E+02 -.101E+03   -.606E+02 -.868E+02 0.128E+03   0.174E+02 0.880E+01 -.274E+02   -.157E-03 -.237E-03 0.111E-02
   -.870E+02 -.131E+01 0.978E+02   0.102E+03 -.969E+01 -.125E+03   -.151E+02 0.110E+02 0.275E+02   0.551E-03 -.265E-03 -.977E-03
   -.100E+03 -.899E+01 0.103E+03   0.118E+03 -.163E+00 -.129E+03   -.176E+02 0.916E+01 0.267E+02   0.474E-03 -.128E-03 -.118E-02
   -.921E+02 -.510E+01 0.104E+03   0.109E+03 -.458E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   0.418E-03 0.873E-04 -.131E-02
   0.836E+02 0.180E+01 -.107E+03   -.988E+02 0.886E+01 0.135E+03   0.151E+02 -.106E+02 -.280E+02   -.843E-04 0.430E-03 0.183E-02
   0.984E+02 0.973E+01 -.108E+03   -.115E+03 0.101E+00 0.135E+03   0.167E+02 -.983E+01 -.271E+02   -.686E-03 0.244E-03 0.685E-03
   0.884E+02 0.263E+01 -.994E+02   -.105E+03 0.792E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   -.180E-03 0.332E-03 0.350E-04
   0.442E+02 -.832E+02 0.102E+03   -.458E+02 0.104E+03 -.129E+03   0.163E+01 -.207E+02 0.266E+02   0.264E-04 0.752E-03 0.380E-03
   0.586E+02 -.884E+02 0.995E+02   -.602E+02 0.109E+03 -.126E+03   0.151E+01 -.206E+02 0.261E+02   -.204E-03 0.697E-03 -.117E-02
   0.503E+02 -.811E+02 0.104E+03   -.509E+02 0.101E+03 -.130E+03   0.667E+00 -.202E+02 0.268E+02   -.699E-04 0.660E-03 -.126E-02
   -.438E+02 0.773E+02 -.970E+02   0.425E+02 -.972E+02 0.124E+03   0.135E+01 0.199E+02 -.269E+02   -.618E-04 -.630E-03 0.175E-02
   -.569E+02 0.865E+02 -.108E+03   0.588E+02 -.107E+03 0.135E+03   -.191E+01 0.207E+02 -.263E+02   -.524E-03 0.435E-03 -.255E-03
   -.457E+02 0.780E+02 -.977E+02   0.450E+02 -.978E+02 0.125E+03   0.692E+00 0.198E+02 -.270E+02   -.423E-03 -.324E-03 -.434E-03
   0.396E+02 0.833E+02 0.102E+03   -.559E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.432E-03 -.176E-03 0.156E-02
   0.462E+02 0.926E+02 0.100E+03   -.630E+02 -.104E+03 -.126E+03   0.167E+02 0.117E+02 0.263E+02   -.642E-03 -.112E-02 -.215E-02
   0.422E+02 0.831E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.270E+02   -.256E-03 -.449E-03 -.404E-03
   -.416E+02 -.757E+02 -.918E+02   0.590E+02 0.843E+02 0.118E+03   -.175E+02 -.860E+01 -.266E+02   -.428E-03 -.103E-03 -.256E-03
   -.445E+02 -.907E+02 -.110E+03   0.609E+02 0.103E+03 0.136E+03   -.164E+02 -.121E+02 -.265E+02   0.547E-04 -.543E-03 0.342E-03
   -.431E+02 -.777E+02 -.978E+02   0.603E+02 0.870E+02 0.125E+03   -.173E+02 -.931E+01 -.272E+02   0.545E-03 -.650E-04 0.332E-03
   -.651E+02 -.279E+02 -.742E+01   0.912E+02 0.473E+02 0.844E+01   -.261E+02 -.193E+02 -.102E+01   0.772E-03 0.594E-03 0.633E-03
   -.637E+02 -.234E+02 -.120E+02   0.890E+02 0.427E+02 0.123E+02   -.253E+02 -.193E+02 -.277E+00   -.317E-03 -.572E-03 0.756E-03
   -.631E+02 -.259E+02 0.294E+01   0.888E+02 0.455E+02 -.271E+01   -.257E+02 -.196E+02 -.224E+00   0.596E-03 0.193E-03 -.116E-02
   0.552E+02 0.350E+02 -.222E+01   -.803E+02 -.555E+02 0.203E+01   0.251E+02 0.206E+02 0.190E+00   -.703E-03 -.933E-03 0.103E-02
   0.654E+02 0.230E+02 0.823E+01   -.913E+02 -.421E+02 -.833E+01   0.258E+02 0.190E+02 0.104E+00   -.942E-03 -.699E-03 -.116E-02
   0.630E+02 0.244E+02 0.649E+01   -.886E+02 -.437E+02 -.692E+01   0.256E+02 0.193E+02 0.431E+00   -.569E-03 -.128E-02 -.254E-04
   0.536E+02 -.417E+02 0.374E+01   -.833E+02 0.545E+02 -.372E+01   0.296E+02 -.128E+02 -.124E-01   0.510E-03 0.405E-03 0.627E-03
   0.551E+02 -.466E+02 -.197E+01   -.843E+02 0.594E+02 0.992E+00   0.293E+02 -.127E+02 0.968E+00   0.690E-05 0.705E-04 0.433E-03
   0.540E+02 -.418E+02 0.592E+01   -.838E+02 0.543E+02 -.612E+01   0.298E+02 -.125E+02 0.201E+00   -.548E-03 0.971E-04 -.901E-03
   -.555E+02 0.478E+02 -.531E+01   0.857E+02 -.597E+02 0.561E+01   -.302E+02 0.119E+02 -.307E+00   0.115E-03 0.143E-03 0.110E-02
   -.519E+02 0.421E+02 0.771E+00   0.812E+02 -.549E+02 -.117E-01   -.293E+02 0.128E+02 -.757E+00   0.158E-02 -.778E-03 -.831E-03
   -.536E+02 0.450E+02 0.365E+00   0.831E+02 -.577E+02 -.724E-01   -.295E+02 0.127E+02 -.287E+00   0.834E-03 -.227E-03 0.104E-03
   0.123E+02 0.683E+02 0.231E+01   -.819E+01 -.100E+03 -.248E+01   -.412E+01 0.317E+02 0.171E+00   -.918E-04 -.164E-04 0.818E-03
   0.104E+02 0.657E+02 -.474E+01   -.746E+01 -.977E+02 0.438E+01   -.292E+01 0.320E+02 0.369E+00   0.474E-04 -.114E-02 0.545E-03
   0.945E+01 0.676E+02 0.587E+01   -.542E+01 -.996E+02 -.589E+01   -.403E+01 0.320E+02 0.201E-01   0.346E-03 -.108E-02 -.943E-03
   -.193E+01 -.649E+02 -.596E+01   -.199E+01 0.971E+02 0.578E+01   0.392E+01 -.322E+02 0.183E+00   -.548E-03 0.138E-02 0.840E-03
   -.157E+02 -.680E+02 0.197E+01   0.124E+02 0.998E+02 -.147E+01   0.332E+01 -.318E+02 -.501E+00   -.563E-03 0.165E-02 -.123E-02
   -.922E+01 -.663E+02 0.865E+00   0.542E+01 0.983E+02 -.889E+00   0.381E+01 -.319E+02 0.241E-01   -.214E-03 0.746E-03 0.415E-04
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 -----------------------------------------------------------------------------------------------
   0.157E+02 -.132E+00 -.900E+02   -.372E-13 -.890E-12 0.185E-12   -.157E+02 0.122E+00 0.900E+02   -.434E-03 -.689E-03 0.180E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75516      0.63055      0.49344        -0.001529      0.008049      0.010399
      2.91430      0.73982      7.34827         0.000303     -0.007046     -0.000672
      2.82976      0.67087     14.28022        -0.002258     -0.005640      0.001492
      2.06045      7.63610      6.32707         0.003783     -0.004443     -0.007369
      1.86132      7.53434     13.32634        -0.004467      0.007393     -0.001207
      1.90506      7.56190     20.21483         0.003887     -0.003768     -0.004281
      7.54073      2.14269      0.44259        -0.003303      0.002435      0.000424
      7.46487      2.21219      7.30677        -0.005958     -0.000510      0.006033
      7.53889      2.13610     14.26633        -0.000682     -0.004133     -0.004347
     -2.69946      6.10447      6.42202        -0.000864     -0.004076     -0.003810
     -2.64951      6.06935     13.33820         0.000558      0.000210     -0.003555
     -2.69999      6.10915     20.22731         0.003872     -0.005291     -0.002349
      3.95570      5.44874      0.42245        -0.003508     -0.001149     -0.015462
      3.95901      5.33239      7.29634        -0.001597     -0.002311      0.009707
      3.95340      5.45491     14.25874         0.005328     -0.002878      0.001590
      0.83614      2.88565      6.42860        -0.000663      0.004883      0.001723
      0.83234      2.94554     13.34910         0.002758      0.004026     -0.008501
      0.81233      2.87342     20.23527         0.006001      0.000299      0.001772
      1.82652      7.53000      3.83541        -0.001897     -0.006051      0.004830
      1.95302      7.59319     10.82675        -0.006189      0.009282     -0.004010
      1.90549      7.57249     17.71212        -0.001802      0.002365      0.009687
      2.95078      0.72899      2.99412         0.001717      0.008075     -0.004320
      2.90466      0.71649      9.85374        -0.002457     -0.000115     -0.000747
      2.91976      0.72720     16.78187        -0.000251     -0.002856      0.003607
     -2.81529      6.21591      3.92571         0.003640     -0.006071     -0.000592
     -2.80022      6.18987     10.84510        -0.000900      0.003426      0.004169
     -2.76711      6.16948     17.72515         0.000707     -0.000475      0.006559
      7.45969      2.15038      2.94170         0.001955      0.001522     -0.004299
      7.60822      2.07055      9.80722        -0.005110     -0.005695      0.000037
      7.49303      2.13275     16.76868        -0.002247     -0.001845      0.001237
      0.85171      2.76533      3.92963         0.001916      0.001846     -0.000443
      0.84622      2.74303     10.85716        -0.000011      0.000460      0.011703
      0.83659      2.78673     17.73424         0.004121     -0.001618      0.000787
      3.94816      5.35470      2.91859        -0.001738      0.005963      0.008470
      3.93952      5.55848      9.79019         0.003688     -0.004703      0.002089
      3.95017      5.41729     16.76187         0.001111     -0.000670     -0.002919
     -0.83860      4.03264      1.72042        -0.004073     -0.002734      0.001623
     -0.84487      4.04251      8.61337         0.006741      0.000270     -0.002354
     -0.84788      4.03489     15.53315        -0.004692     -0.007669      0.001359
      5.63923      4.24222      5.12764        -0.000969     -0.002320      0.001731
      5.62167      4.24246     12.05166        -0.007623     -0.000584      0.000582
      5.62717      4.24313     18.95155         0.002628     -0.001304     -0.000243
      1.71241      5.50288      1.66210         0.009290     -0.003686     -0.000278
      1.71446      5.54332      8.54399         0.001357      0.001822     -0.005999
      1.71231      5.51489     15.50540         0.008143     -0.001001      0.002561
      3.08751      2.78935      5.17326         0.004329      0.001160      0.000946
      3.07549      2.74320     12.09846         0.003037     -0.002477      0.001641
      3.06358      2.73564     18.99435         0.002321     -0.001017      0.006365
     -0.85819      6.98973      1.71073        -0.001083     -0.007276      0.002410
     -0.87651      6.98983      8.59558         0.001631      0.009521      0.002175
     -0.85172      6.99174     15.52365         0.001821      0.012349     -0.001870
      5.67423      1.29388      5.11841        -0.000250      0.001440      0.002799
      5.65966      1.28195     12.07089        -0.003852     -0.007807     -0.001213
      5.64284      1.28040     18.96824         0.000214      0.008110     -0.000607
      5.00232      1.03632      1.59314        -0.006225      0.002877      0.001944
      5.06951      1.00412      8.60814        -0.005636     -0.001463     -0.006136
      5.02767      1.03357     15.46813        -0.001047     -0.000375     -0.005558
     -0.21982      7.26735      5.25347         0.015053      0.000489      0.005325
     -0.24986      7.24975     12.00761        -0.002328      0.009508      0.002863
     -0.25065      7.24356     18.96885         0.006706      0.000746      0.000050
      6.15153      3.85643      1.66074         0.000999     -0.002345      0.002725
      6.15372      3.82288      8.70645        -0.007184     -0.000197      0.000262
      6.14825      3.83151     15.50727         0.002448      0.000150      0.002345
     -1.36162      4.48743      5.05539        -0.003630      0.003129      0.001859
     -1.36974      4.42371     11.95493        -0.005868      0.004125     -0.001588
     -1.36890      4.43999     18.91649        -0.003873      0.001198      0.001616
      3.14886      3.37830      1.61783        -0.009167     -0.001279      0.005251
      3.15418      3.41892      8.69127         0.004706     -0.008148      0.001077
      3.16645      3.40304     15.49158         0.004211     -0.000998      0.000325
      1.60100      4.86941      5.10629         0.001625     -0.000383      0.002374
      1.64449      4.86941     11.97022        -0.004983     -0.007148     -0.001843
      1.62183      4.85917     18.93829         0.003662     -0.006699      0.000195
      4.74806      8.26811      1.96849         0.005139      0.000420      0.001501
      0.05777      0.00030      8.32771         0.004512      0.003271     -0.007392
      0.00473     -0.00063     15.73617         0.001744      0.000149     -0.002245
      4.67952      8.26720      5.28803        -0.009329     -0.006775      0.000825
      0.01010      0.00248     12.43975        -0.002041     -0.001019     -0.006831
      4.77447      8.27033     19.18949        -0.003954      0.001500      0.003744
      1.17511      2.06003      1.69341         0.000072     -0.000795      0.002108
      1.20460      2.06238      8.63929        -0.001365     -0.000112      0.000206
      1.20401      2.07777     15.50840        -0.002770      0.002626     -0.001345
      3.60998      6.06128      5.07961        -0.000963     -0.007078     -0.010984
      3.60502      6.23163     12.04008        -0.001513     -0.003070     -0.000207
      3.57701      6.19828     18.94290        -0.001823      0.001560      0.000136
      7.14466      0.01206      1.66566         0.002902      0.000033     -0.000211
      2.46034      8.26195      8.61134        -0.006347      0.000051      0.003214
      2.38033      8.27046     15.49799         0.002324      0.001196     -0.001734
      2.34832      0.00893      5.17998        -0.000052      0.000392      0.001969
     -2.40658      8.27185     12.05606        -0.004865     -0.002531      0.000274
      2.39164      0.00210     18.96653        -0.001349      0.002498     -0.001113
     -3.59063      6.22132      1.67523         0.002609      0.002839      0.001292
     -3.57866      6.20080      8.62403        -0.002422      0.005557      0.004179
     -3.57078      6.19485     15.50003         0.001300      0.000748     -0.002796
     -1.20917      2.15645      5.10678         0.004959      0.007440     -0.007110
     -1.16725      2.04768     12.05127        -0.000144     -0.000519     -0.001207
     -1.19575      2.07574     18.95355        -0.000248      0.000320     -0.000487
     -0.03515      5.48030      6.87610        -0.000665      0.003802      0.006026
     -0.00605      5.49950     13.77344         0.004365     -0.001589      0.001447
     -0.01562      5.49559     20.69643        -0.002738      0.003060     -0.000242
      4.80805      2.76269      6.88130         0.001648      0.006760      0.002001
      4.79726      2.77190     13.77485        -0.000192      0.003418     -0.002679
      4.80205      2.78816     20.66081         0.003092     -0.009495      0.001773
      4.76723      2.72796      3.40213        -0.000124      0.009458      0.001315
      4.75989      2.71080     10.36283        -0.004931     -0.003716     -0.000533
      4.76564      2.74153     17.23856         0.001628      0.000157      0.001703
      0.04995      5.58803      3.39846         0.001642      0.009583     -0.000523
      0.02345      5.54133     10.29167         0.005547     -0.002713     -0.001578
      0.01661      5.52888     17.21758         0.001152      0.004662     -0.002253
      3.65735      0.24607      1.69687         0.009936     -0.008127     -0.007301
      3.69820      0.25418      8.59864        -0.001776     -0.005655     -0.001140
      3.67637      0.24886     15.51213        -0.004878     -0.011197      0.003672
      1.13678      8.03552      5.13529        -0.011035     -0.005549     -0.004971
      1.10831      8.01992     12.06018         0.006876     -0.013456      0.002197
      1.10456      8.02147     18.96762        -0.000134     -0.006612     -0.004267
      7.50012      3.06983      1.69035         0.008811     -0.002012      0.003656
      7.51136      3.05492      8.61042         0.006939      0.008878     -0.001705
      7.50469      3.05459     15.51969         0.003771      0.007248      0.002258
     -2.72882      5.24169      5.13152        -0.000953     -0.000529     -0.000196
     -2.71743      5.20879     12.04740         0.015162      0.003924      0.000727
     -2.72228      5.22081     18.95429         0.007334      0.006207     -0.000234
      3.15396      4.93881      1.65120         0.004655      0.005292      0.001443
      3.15968      4.97645      8.58049        -0.004397      0.003946     -0.000561
      3.16129      4.96615     15.50346        -0.014464      0.003303      0.000096
      1.62773      3.30623      5.16126        -0.006046     -0.003467      0.001368
      1.63351      3.31095     12.06964        -0.006102      0.005974      0.004024
      1.61792      3.29669     18.97678        -0.006116      0.003838     -0.004211
      3.95744      8.19866      5.95200         0.003354     -0.000610     -0.015859
      0.00160     -0.00123     13.41801        -0.001051     -0.000599     -0.005681
      4.76047      8.26932     20.16761         0.001663      0.001743      0.003435
      4.69839      8.26320      2.94922        -0.000196     -0.002147     -0.003733
      0.21350      0.01851      7.35799        -0.012261     -0.001222      0.004467
      4.77696      8.27049     16.71465        -0.002250     -0.000134     -0.001876
 -----------------------------------------------------------------------------------
    total drift:                                0.007740     -0.010007      0.002758


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61341191 eV

  energy  without entropy=     -934.61341191  energy(sigma->0) =     -934.61341191
 
 d Force = 0.5934218E-04[-0.145E-05, 0.120E-03]  d Energy = 0.5895960E-04 0.383E-06
 d Force = 0.7746913E+00[ 0.774E+00, 0.776E+00]  d Ewald  = 0.7746903E+00 0.991E-06


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -47.58308      0.67259     -0.46565
      0.67259    -43.41538     -0.20254
     -0.46565     -0.20253    -45.85862
  FORCES: max atom, RMS     0.016221    0.007943
  FORCE total and by dimension    0.091255    0.015859
  Stress total and by dimension   79.078937   47.583080


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


    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   :      61349.39 KBytes
  max/ min on nodes  :       5748.23       4787.02

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.17: real time    9.22


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


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.5179498E-04  (-0.3094770E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8607838 magnetization 

 Broyden mixing:
  rms(total) = 0.49935E-02    rms(broyden)= 0.49746E-02
  rms(prec ) = 0.50682E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.90307684
  -Hartree energ DENC   =    -17285.17060959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59864233
  PAW double counting   =    101736.68049890  -101732.94671990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51960148
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61346419 eV

  energy without entropy =     -934.61346419  energy(sigma->0) =     -934.61346419


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




----------------------------------------- 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    0.73: 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  :  4176
 total energy-change (2. order) :-0.7679765E-04  (-0.9126096E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8608324 magnetization 

 Broyden mixing:
  rms(total) = 0.18367E-02    rms(broyden)= 0.18303E-02
  rms(prec ) = 0.19308E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0339
  1.0339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.90307684
  -Hartree energ DENC   =    -17285.15471625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59756828
  PAW double counting   =    101734.79468224  -101731.06134912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53405168
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61354099 eV

  energy without entropy =     -934.61354099  energy(sigma->0) =     -934.61354099


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




----------------------------------------- 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    0.92: 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    1.45: real time    1.46

 eigenvalue-minimisations  :  5128
 total energy-change (2. order) : 0.8631061E-05  (-0.2977236E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8607245 magnetization 

 Broyden mixing:
  rms(total) = 0.10679E-02    rms(broyden)= 0.10669E-02
  rms(prec ) = 0.11290E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5748
  1.0370  2.1126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.90307684
  -Hartree energ DENC   =    -17285.16164340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59818551
  PAW double counting   =    101734.49382510  -101730.76003800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52818711
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61353236 eV

  energy without entropy =     -934.61353236  energy(sigma->0) =     -934.61353236


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




----------------------------------------- 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    0.71: real time    0.72
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) : 0.1772336E-05  (-0.1599882E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8606076 magnetization 

 Broyden mixing:
  rms(total) = 0.30171E-03    rms(broyden)= 0.30112E-03
  rms(prec ) = 0.32213E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3767
  2.1555  0.9873  0.9873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.90307684
  -Hartree energ DENC   =    -17285.16116897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59827801
  PAW double counting   =    101734.07307951  -101730.33811120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52993348
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61353058 eV

  energy without entropy =     -934.61353058  energy(sigma->0) =     -934.61353058


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




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

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.2731540E-06  (-0.1167186E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8606076 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.90307684
  -Hartree energ DENC   =    -17285.15870424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59808610
  PAW double counting   =    101733.96756139  -101730.23232377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53247534
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61353031 eV

  energy without entropy =     -934.61353031  energy(sigma->0) =     -934.61353031


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




 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 -71.4933       2 -71.4907       3 -71.4766       4 -71.5809       5 -71.4658
       6 -71.4758       7 -71.5195       8 -71.4729       9 -71.4817      10 -71.5400
      11 -71.4578      12 -71.4687      13 -71.5344      14 -71.4786      15 -71.4831
      16 -71.5187      17 -71.4776      18 -71.4702      19 -71.5006      20 -71.5099
      21 -71.5117      22 -71.4823      23 -71.4984      24 -71.4610      25 -71.5719
      26 -71.5021      27 -71.4962      28 -71.5076      29 -71.5031      30 -71.4627
      31 -71.5434      32 -71.5023      33 -71.4887      34 -71.5384      35 -71.4759
      36 -71.4565      37 -71.7156      38 -71.7391      39 -71.6909      40 -71.7772
      41 -71.7186      42 -71.7269      43 -71.7390      44 -71.7342      45 -71.6902
      46 -71.7483      47 -71.7287      48 -71.7233      49 -71.7290      50 -71.7312
      51 -71.6920      52 -71.6888      53 -71.7449      54 -71.7236      55 -71.7118
      56 -71.7020      57 -71.6882      58 -71.6906      59 -71.7013      60 -71.7045
      61 -71.7053      62 -71.7020      63 -71.6875      64 -71.8133      65 -71.6875
      66 -71.7028      67 -71.7055      68 -71.6938      69 -71.6862      70 -71.7728
      71 -71.6954      72 -71.6999      73 -71.1049      74 -71.0130      75 -71.1901
      76 -71.2671      77 -71.0793      78 -71.2031      79 -44.6241      80 -44.5812
      81 -44.6012      82 -44.7288      83 -44.6109      84 -44.5970      85 -44.5967
      86 -44.6644      87 -44.6086      88 -44.8461      89 -44.6053      90 -44.6122
      91 -44.6394      92 -44.5546      93 -44.5990      94 -44.6357      95 -44.6043
      96 -44.5964      97 -44.8613      98 -44.9340      99 -44.9115     100 -44.9407
     101 -44.8028     102 -44.7988     103 -44.9235     104 -44.8686     105 -44.8858
     106 -44.8402     107 -44.8644     108 -44.8166     109 -86.5545     110 -86.5549
     111 -86.5263     112 -86.5725     113 -86.5509     114 -86.5503     115 -86.5552
     116 -86.5509     117 -86.5269     118 -86.6186     119 -86.5395     120 -86.5449
     121 -86.5710     122 -86.5447     123 -86.5251     124 -86.5876     125 -86.5465
     126 -86.5442     127 -36.1011     128 -35.7439     129 -35.9425     130 -35.6755
     131 -35.6330     132 -35.9126
 
 
 
 E-fermi :   2.0625     XC(G=0): -10.0059     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0514      2.00000
      2     -36.0417      2.00000
      3     -36.0320      2.00000
      4     -36.0247      2.00000
      5     -36.0007      2.00000
      6     -35.9913      2.00000
      7     -35.9890      2.00000
      8     -35.9763      2.00000
      9     -35.9590      2.00000
     10     -35.9563      2.00000
     11     -35.9357      2.00000
     12     -35.9236      2.00000
     13     -35.9217      2.00000
     14     -35.8576      2.00000
     15     -35.7839      2.00000
     16     -35.7677      2.00000
     17     -35.7619      2.00000
     18     -35.7471      2.00000
     19     -35.7364      2.00000
     20     -35.7342      2.00000
     21     -35.7323      2.00000
     22     -35.7284      2.00000
     23     -35.7263      2.00000
     24     -35.7256      2.00000
     25     -35.7244      2.00000
     26     -35.7233      2.00000
     27     -35.7224      2.00000
     28     -35.7216      2.00000
     29     -35.7065      2.00000
     30     -35.6814      2.00000
     31     -18.3407      2.00000
     32     -18.3073      2.00000
     33     -18.3051      2.00000
     34     -18.2950      2.00000
     35     -18.2712      2.00000
     36     -18.2588      2.00000
     37     -18.2532      2.00000
     38     -18.2501      2.00000
     39     -18.2424      2.00000
     40     -18.2247      2.00000
     41     -18.2189      2.00000
     42     -18.1767      2.00000
     43     -18.1676      2.00000
     44     -18.1585      2.00000
     45     -18.1550      2.00000
     46     -18.1423      2.00000
     47     -18.0719      2.00000
     48     -18.0644      2.00000
     49     -17.5662      2.00000
     50     -17.4490      2.00000
     51     -17.4475      2.00000
     52     -17.3314      2.00000
     53     -17.2917      2.00000
     54     -17.2714      2.00000
     55     -17.2560      2.00000
     56     -17.2517      2.00000
     57     -17.2380      2.00000
     58     -17.2323      2.00000
     59     -17.2244      2.00000
     60     -17.2241      2.00000
     61     -17.2188      2.00000
     62     -17.2012      2.00000
     63     -17.1912      2.00000
     64     -17.1835      2.00000
     65     -17.1813      2.00000
     66     -17.1627      2.00000
     67     -17.1596      2.00000
     68     -17.1521      2.00000
     69     -17.1312      2.00000
     70     -17.1234      2.00000
     71     -17.1154      2.00000
     72     -17.1100      2.00000
     73     -17.0976      2.00000
     74     -17.0900      2.00000
     75     -17.0832      2.00000
     76     -17.0798      2.00000
     77     -17.0755      2.00000
     78     -17.0731      2.00000
     79     -17.0670      2.00000
     80     -17.0558      2.00000
     81     -17.0552      2.00000
     82     -17.0511      2.00000
     83     -17.0433      2.00000
     84     -17.0398      2.00000
     85     -17.0364      2.00000
     86     -17.0327      2.00000
     87     -17.0250      2.00000
     88     -17.0052      2.00000
     89     -16.9965      2.00000
     90     -16.9840      2.00000
     91     -16.9761      2.00000
     92     -16.9632      2.00000
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    309      -0.4645      2.00000
    310      -0.4464      2.00000
    311      -0.4293      2.00000
    312      -0.4279      2.00000
    313      -0.4139      2.00000
    314      -0.4013      2.00000
    315      -0.3922      2.00000
    316      -0.3589      2.00000
    317      -0.3422      2.00000
    318      -0.3280      2.00000
    319      -0.3267      2.00000
    320      -0.3235      2.00000
    321      -0.3071      2.00000
    322      -0.2996      2.00000
    323      -0.2879      2.00000
    324      -0.2527      2.00000
    325      -0.2499      2.00000
    326      -0.2440      2.00000
    327      -0.2107      2.00000
    328      -0.2005      2.00000
    329      -0.1937      2.00000
    330      -0.1563      2.00000
    331      -0.1121      2.00000
    332      -0.0836      2.00000
    333      -0.0546      2.00000
    334      -0.0415      2.00000
    335      -0.0384      2.00000
    336      -0.0338      2.00000
    337       0.0254      2.00000
    338       0.0444      2.00000
    339       0.0643      2.00000
    340       0.1015      2.00000
    341       0.1062      2.00000
    342       0.1132      2.00000
    343       0.1499      2.00000
    344       0.1544      2.00000
    345       0.1578      2.00000
    346       0.1658      2.00000
    347       0.1691      2.00000
    348       0.1861      2.00000
    349       0.2049      2.00000
    350       0.2085      2.00000
    351       0.2245      2.00000
    352       0.2323      2.00000
    353       0.2718      2.00000
    354       0.3116      2.00000
    355       0.3195      2.00000
    356       0.3358      2.00000
    357       0.3385      2.00000
    358       0.4249      2.00000
    359       0.4308      2.00000
    360       0.4524      2.00000
    361       0.4724      2.00000
    362       0.4872      2.00000
    363       0.5033      2.00000
    364       0.5118      2.00000
    365       0.5169      2.00000
    366       0.5619      2.00000
    367       0.8375      2.00000
    368       0.9029      2.00000
    369       0.9143      2.00000
    370       0.9217      2.00000
    371       0.9453      2.00000
    372       0.9831      2.00000
    373       1.0425      2.00000
    374       1.0459      2.00000
    375       1.0647      2.00000
    376       1.0811      2.00000
    377       1.0884      2.00000
    378       1.1022      2.00000
    379       1.1455      2.00000
    380       1.1485      2.00000
    381       1.1526      2.00000
    382       1.1600      2.00000
    383       1.1839      2.00000
    384       1.1886      2.00000
    385       1.1958      2.00000
    386       1.2078      2.00000
    387       1.2238      2.00000
    388       1.2279      2.00000
    389       1.2465      2.00000
    390       1.2562      2.00000
    391       1.2663      2.00000
    392       1.2744      2.00000
    393       1.2848      2.00000
    394       1.2992      2.00000
    395       1.3162      2.00000
    396       1.3292      2.00000
    397       1.3443      2.00000
    398       1.3481      2.00000
    399       1.3504      2.00000
    400       1.3631      2.00000
    401       1.3719      2.00000
    402       1.3915      2.00000
    403       1.4045      2.00000
    404       1.4074      2.00000
    405       1.4376      2.00000
    406       1.4409      2.00000
    407       1.4584      2.00000
    408       1.4722      2.00000
    409       1.4815      2.00000
    410       1.4936      2.00000
    411       1.5031      2.00000
    412       1.5171      2.00000
    413       1.5379      2.00000
    414       1.5487      2.00000
    415       1.5534      2.00000
    416       1.5638      2.00000
    417       1.5782      2.00000
    418       1.5817      2.00000
    419       1.5951      2.00000
    420       1.6097      2.00000
    421       1.6119      2.00000
    422       1.6265      2.00000
    423       1.6374      2.00000
    424       1.6522      2.00000
    425       1.6748      2.00000
    426       1.7308      2.00000
    427       1.7586      2.00000
    428       1.7721      2.00000
    429       1.7955      2.00000
    430       1.8017      2.00000
    431       1.8092      2.00000
    432       1.8207      2.00000
    433       7.6890      0.00000
    434       8.1007      0.00000
    435       8.1372      0.00000
    436       8.2088      0.00000
    437       8.2763      0.00000
    438       8.4201      0.00000
    439       8.4343      0.00000
    440       8.4490      0.00000
    441       8.4758      0.00000
    442       8.4885      0.00000
    443       8.5080      0.00000
    444       8.5511      0.00000
    445       8.5607      0.00000
    446       8.6073      0.00000
    447       8.6154      0.00000
    448       8.6494      0.00000
    449       8.6931      0.00000
    450       8.7549      0.00000
    451       8.7724      0.00000
    452       8.7958      0.00000
    453       8.8054      0.00000
    454       8.8314      0.00000
    455       8.8607      0.00000
    456       8.8800      0.00000
    457       8.8913      0.00000
    458       8.9119      0.00000
    459       8.9227      0.00000
    460       8.9282      0.00000
    461       8.9596      0.00000
    462       8.9668      0.00000
    463       8.9915      0.00000
    464       9.0027      0.00000
    465       9.0296      0.00000
    466       9.0553      0.00000
    467       9.0688      0.00000
    468       9.0801      0.00000
    469       9.1249      0.00000
    470       9.1327      0.00000
    471       9.1454      0.00000
    472       9.1537      0.00000
    473       9.1773      0.00000
    474       9.1853      0.00000
    475       9.2053      0.00000
    476       9.2344      0.00000
    477       9.2382      0.00000
    478       9.2528      0.00000
    479       9.2554      0.00000
    480       9.2779      0.00000
    481       9.3073      0.00000
    482       9.3247      0.00000
    483       9.3271      0.00000
    484       9.3367      0.00000
    485       9.3391      0.00000
    486       9.3516      0.00000
    487       9.3580      0.00000
    488       9.3809      0.00000
    489       9.3948      0.00000
    490       9.3998      0.00000
    491       9.4013      0.00000
    492       9.4207      0.00000
    493       9.4254      0.00000
    494       9.4291      0.00000
    495       9.4439      0.00000
    496       9.4539      0.00000
    497       9.4604      0.00000
    498       9.4744      0.00000
    499       9.4808      0.00000
    500       9.4938      0.00000
    501       9.5014      0.00000
    502       9.5036      0.00000
    503       9.5126      0.00000
    504       9.5396      0.00000
    505       9.5650      0.00000
    506       9.5743      0.00000
    507       9.5861      0.00000
    508       9.6152      0.00000
    509       9.6320      0.00000
    510       9.6495      0.00000
    511       9.6766      0.00000
    512       9.6849      0.00000
    513       9.7150      0.00000
    514       9.7287      0.00000
    515       9.7358      0.00000
    516       9.7573      0.00000
    517       9.7617      0.00000
    518       9.7795      0.00000
    519       9.8099      0.00000
    520       9.8200      0.00000
    521       9.8396      0.00000
    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
 12.374 -15.071   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.032  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.353
 -0.025   0.032  10.300  -0.029  -0.027 -12.242   0.039   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.039 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.075   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.075  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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    1.36: 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  -16798.34415-16860.61450-15887.41232    28.33034    45.41450   -32.83617
  Hartree  5633.41351  5601.49259  6050.25037    13.59651    26.48032    -5.68022
  E(xc)   -4052.99899 -4053.25602 -4048.65147     0.10070     0.02426    -0.24778
  Local   -2090.06555 -2007.26200 -3352.54323   -40.27840   -71.65797    24.18096
  n-local -2179.85590 -2181.02972 -2195.75973    -0.15936     0.59319     1.00524
  augment  1163.48623  1164.37981  1164.61674    -0.02966    -0.09528     0.82553
  Kinetic 15117.82158 15133.88951 15064.69000    -0.88245    -0.96216    12.27018
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.58216   -43.43920   -45.84852     0.67768    -0.20314    -0.48225
  in kB     -46.52931   -42.47802   -44.83403     0.66269    -0.19864    -0.47158
  external pressure =      -44.61 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
 -----------------------------------------------------------------------------------------------
   0.968E+02 0.542E+01 0.102E+03   -.116E+03 0.283E+01 -.128E+03   0.190E+02 -.825E+01 0.264E+02   0.127E-03 0.146E-03 0.503E-03
   0.811E+02 -.269E+01 0.949E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.741E-03 -.420E-03 0.329E-03
   0.929E+02 0.522E+01 0.107E+03   -.111E+03 0.396E+01 -.134E+03   0.178E+02 -.919E+01 0.268E+02   -.602E-03 -.533E-03 -.648E-03
   -.796E+02 0.457E+01 -.108E+03   0.976E+02 -.137E+02 0.134E+03   -.181E+02 0.913E+01 -.258E+02   0.142E-04 -.464E-03 0.551E-03
   -.854E+02 0.223E+01 -.956E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.235E-03 -.317E-03 -.339E-03
   -.896E+02 -.266E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.866E-04 -.326E-03 -.169E-04
   -.520E+02 0.791E+02 0.102E+03   0.527E+02 -.987E+02 -.129E+03   -.673E+00 0.196E+02 0.269E+02   -.128E-03 0.447E-05 0.612E-04
   -.397E+02 0.699E+02 0.904E+02   0.384E+02 -.885E+02 -.119E+03   0.134E+01 0.185E+02 0.281E+02   -.307E-03 0.700E-03 0.103E-02
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.959E+02 -.136E+03   -.481E+00 0.194E+02 0.272E+02   0.379E-03 0.256E-04 -.839E-03
   0.407E+02 -.713E+02 -.110E+03   -.398E+02 0.898E+02 0.138E+03   -.900E+00 -.185E+02 -.282E+02   0.208E-03 0.125E-04 0.569E-03
   0.407E+02 -.726E+02 -.953E+02   -.388E+02 0.913E+02 0.123E+03   -.189E+01 -.186E+02 -.278E+02   0.247E-03 0.907E-04 -.228E-03
   0.442E+02 -.746E+02 -.101E+03   -.433E+02 0.938E+02 0.129E+03   -.849E+00 -.192E+02 -.276E+02   0.842E-03 0.541E-04 0.418E-03
   -.431E+02 -.883E+02 0.102E+03   0.604E+02 0.990E+02 -.128E+03   -.173E+02 -.107E+02 0.267E+02   -.164E-03 0.709E-04 -.180E-03
   -.422E+02 -.702E+02 0.871E+02   0.598E+02 0.778E+02 -.115E+03   -.175E+02 -.766E+01 0.275E+02   -.287E-03 -.179E-03 0.718E-03
   -.420E+02 -.825E+02 0.109E+03   0.588E+02 0.926E+02 -.136E+03   -.168E+02 -.102E+02 0.271E+02   -.144E-03 -.487E-04 -.628E-03
   0.412E+02 0.767E+02 -.110E+03   -.584E+02 -.858E+02 0.138E+03   0.172E+02 0.914E+01 -.278E+02   -.813E-04 0.513E-03 0.619E-03
   0.444E+02 0.719E+02 -.954E+02   -.619E+02 -.795E+02 0.123E+03   0.175E+02 0.757E+01 -.277E+02   -.417E-03 0.362E-03 -.133E-03
   0.432E+02 0.780E+02 -.101E+03   -.606E+02 -.868E+02 0.128E+03   0.174E+02 0.880E+01 -.274E+02   0.583E-04 0.136E-03 0.456E-03
   -.870E+02 -.135E+01 0.978E+02   0.102E+03 -.966E+01 -.125E+03   -.152E+02 0.110E+02 0.275E+02   -.265E-04 -.535E-03 0.789E-04
   -.100E+03 -.898E+01 0.103E+03   0.118E+03 -.159E+00 -.129E+03   -.176E+02 0.915E+01 0.268E+02   -.196E-03 0.149E-03 -.331E-03
   -.921E+02 -.511E+01 0.104E+03   0.109E+03 -.457E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   -.173E-03 -.245E-03 -.443E-03
   0.836E+02 0.186E+01 -.107E+03   -.987E+02 0.880E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.397E-04 0.388E-03 0.655E-03
   0.984E+02 0.971E+01 -.108E+03   -.115E+03 0.124E+00 0.135E+03   0.167E+02 -.983E+01 -.272E+02   -.526E-03 -.273E-03 0.238E-03
   0.884E+02 0.258E+01 -.993E+02   -.105E+03 0.797E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   -.104E-03 -.493E-03 -.180E-03
   0.441E+02 -.832E+02 0.102E+03   -.458E+02 0.104E+03 -.129E+03   0.163E+01 -.207E+02 0.266E+02   0.427E-03 -.347E-04 0.503E-03
   0.586E+02 -.883E+02 0.995E+02   -.602E+02 0.109E+03 -.126E+03   0.151E+01 -.206E+02 0.261E+02   0.131E-03 0.563E-03 -.276E-03
   0.503E+02 -.811E+02 0.104E+03   -.510E+02 0.101E+03 -.130E+03   0.673E+00 -.202E+02 0.268E+02   0.405E-03 0.111E-03 -.500E-03
   -.438E+02 0.773E+02 -.970E+02   0.425E+02 -.972E+02 0.124E+03   0.135E+01 0.199E+02 -.269E+02   0.334E-03 0.122E-03 0.775E-03
   -.569E+02 0.865E+02 -.108E+03   0.588E+02 -.107E+03 0.135E+03   -.189E+01 0.207E+02 -.263E+02   -.131E-03 -.875E-04 0.359E-04
   -.457E+02 0.780E+02 -.976E+02   0.450E+02 -.979E+02 0.125E+03   0.695E+00 0.198E+02 -.270E+02   0.518E-04 -.130E-03 -.375E-03
   0.396E+02 0.833E+02 0.102E+03   -.559E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   -.264E-04 0.676E-04 0.922E-03
   0.462E+02 0.926E+02 0.100E+03   -.629E+02 -.104E+03 -.126E+03   0.167E+02 0.117E+02 0.263E+02   -.434E-03 -.368E-04 -.261E-05
   0.422E+02 0.831E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.270E+02   -.187E-03 0.738E-04 -.460E-03
   -.416E+02 -.757E+02 -.917E+02   0.590E+02 0.843E+02 0.118E+03   -.175E+02 -.861E+01 -.266E+02   -.332E-03 0.497E-03 0.108E-02
   -.445E+02 -.907E+02 -.110E+03   0.609E+02 0.103E+03 0.136E+03   -.164E+02 -.121E+02 -.265E+02   0.152E-03 -.241E-03 0.291E-03
   -.431E+02 -.777E+02 -.978E+02   0.603E+02 0.870E+02 0.125E+03   -.173E+02 -.931E+01 -.272E+02   -.825E-04 0.190E-03 -.382E-03
   -.651E+02 -.279E+02 -.739E+01   0.912E+02 0.473E+02 0.840E+01   -.261E+02 -.194E+02 -.101E+01   -.112E-04 0.213E-03 0.538E-03
   -.637E+02 -.234E+02 -.120E+02   0.890E+02 0.427E+02 0.122E+02   -.253E+02 -.193E+02 -.277E+00   0.687E-03 0.153E-03 0.259E-03
   -.631E+02 -.259E+02 0.291E+01   0.888E+02 0.455E+02 -.268E+01   -.257E+02 -.196E+02 -.227E+00   0.342E-03 0.108E-03 -.678E-03
   0.551E+02 0.350E+02 -.222E+01   -.802E+02 -.555E+02 0.203E+01   0.251E+02 0.206E+02 0.188E+00   -.926E-04 -.396E-03 0.599E-03
   0.654E+02 0.229E+02 0.822E+01   -.912E+02 -.420E+02 -.832E+01   0.258E+02 0.190E+02 0.101E+00   -.727E-03 -.687E-04 -.349E-03
   0.630E+02 0.244E+02 0.648E+01   -.886E+02 -.436E+02 -.691E+01   0.256E+02 0.193E+02 0.432E+00   0.501E-03 -.289E-03 -.278E-03
   0.537E+02 -.417E+02 0.376E+01   -.833E+02 0.545E+02 -.375E+01   0.296E+02 -.128E+02 -.995E-02   0.375E-03 0.825E-04 0.366E-03
   0.550E+02 -.466E+02 -.199E+01   -.843E+02 0.594E+02 0.101E+01   0.293E+02 -.127E+02 0.974E+00   -.485E-03 0.131E-03 0.103E-04
   0.540E+02 -.418E+02 0.594E+01   -.838E+02 0.543E+02 -.613E+01   0.298E+02 -.125E+02 0.196E+00   -.168E-03 -.403E-04 -.449E-03
   -.555E+02 0.478E+02 -.534E+01   0.857E+02 -.597E+02 0.564E+01   -.302E+02 0.119E+02 -.305E+00   0.216E-03 0.314E-03 0.624E-03
   -.518E+02 0.421E+02 0.768E+00   0.811E+02 -.549E+02 -.802E-02   -.293E+02 0.128E+02 -.759E+00   0.206E-03 -.281E-03 -.100E-03
   -.536E+02 0.450E+02 0.391E+00   0.831E+02 -.577E+02 -.945E-01   -.295E+02 0.127E+02 -.291E+00   0.513E-04 -.421E-04 0.282E-04
   0.123E+02 0.683E+02 0.231E+01   -.820E+01 -.100E+03 -.248E+01   -.411E+01 0.317E+02 0.167E+00   -.874E-04 -.787E-03 0.621E-03
   0.104E+02 0.657E+02 -.471E+01   -.745E+01 -.977E+02 0.434E+01   -.293E+01 0.320E+02 0.371E+00   0.141E-03 -.313E-03 0.231E-03
   0.942E+01 0.676E+02 0.587E+01   -.538E+01 -.996E+02 -.589E+01   -.404E+01 0.320E+02 0.216E-01   0.431E-03 -.991E-04 -.631E-03
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 -----------------------------------------------------------------------------------------------
   0.157E+02 -.111E+00 -.900E+02   -.734E-12 0.584E-14 -.171E-12   -.157E+02 0.102E+00 0.900E+02   -.355E-04 -.134E-02 0.246E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75521      0.63073      0.49352        -0.000304      0.006450      0.008992
      2.91389      0.73966      7.34835         0.001956     -0.007992      0.001912
      2.82938      0.67060     14.28034        -0.002233     -0.006499      0.002703
      2.06072      7.63602      6.32694        -0.001739     -0.002191     -0.011935
      1.86117      7.53429     13.32638        -0.002065      0.004799      0.000636
      1.90518      7.56182     20.21476         0.002055     -0.002532     -0.005169
      7.54055      2.14269      0.44253        -0.002753      0.002756      0.001591
      7.46465      2.21237      7.30689        -0.004819     -0.001409      0.002622
      7.53888      2.13615     14.26626        -0.000268     -0.001111     -0.000820
     -2.69956      6.10440      6.42202        -0.000884     -0.003804     -0.004065
     -2.64951      6.06927     13.33831         0.002218     -0.001097     -0.005760
     -2.69971      6.10916     20.22739         0.003663     -0.004263     -0.001073
      3.95583      5.44863      0.42231        -0.003088     -0.001395     -0.013023
      3.95890      5.33237      7.29639         0.000808     -0.001744      0.007153
      3.95350      5.45478     14.25880         0.002682     -0.002479      0.002135
      0.83619      2.88583      6.42869        -0.001877      0.002606      0.004353
      0.83227      2.94566     13.34922         0.001500      0.004994     -0.007065
      0.81248      2.87342     20.23547         0.005783      0.001315     -0.000924
      1.82654      7.52986      3.83529        -0.005002     -0.005014      0.005746
      1.95287      7.59338     10.82671        -0.005415      0.006587     -0.003091
      1.90549      7.57251     17.71215        -0.000057      0.001294      0.004987
      2.95077      0.72929      2.99411         0.004202      0.004246     -0.006587
      2.90456      0.71635      9.85384        -0.002350     -0.000020     -0.001391
      2.91975      0.72708     16.78202         0.001168     -0.003293      0.000835
     -2.81521      6.21587      3.92572         0.003631     -0.004691     -0.001738
     -2.80028      6.19004     10.84527        -0.000589      0.003766      0.001660
     -2.76704      6.16958     17.72522         0.001143      0.000095      0.005451
      7.45988      2.15035      2.94169         0.002513      0.000423     -0.003689
      7.60797      2.07056      9.80726        -0.004175     -0.003048     -0.002035
      7.49296      2.13263     16.76869        -0.002111      0.000194     -0.000913
      0.85183      2.76521      3.92980        -0.000037      0.001028     -0.002463
      0.84613      2.74300     10.85738         0.000473      0.000283      0.010644
      0.83653      2.78654     17.73435         0.003676     -0.001843     -0.000635
      3.94807      5.35496      2.91863        -0.000113      0.005936      0.006238
      3.93962      5.55814      9.79025         0.002185     -0.003284      0.001683
      3.95029      5.41730     16.76197        -0.001004     -0.001757     -0.005901
     -0.83859      4.03261      1.72034        -0.001627     -0.001301      0.002062
     -0.84463      4.04234      8.61344         0.007903      0.002640     -0.001996
     -0.84783      4.03478     15.53327        -0.000262     -0.003863      0.001090
      5.63919      4.24209      5.12762         0.001636      0.000627      0.001451
      5.62143      4.24254     12.05169         0.000169      0.004639     -0.000609
      5.62737      4.24299     18.95154         0.006484      0.003294      0.000400
      1.71265      5.50300      1.66196         0.003258     -0.000815      0.000121
      1.71455      5.54329      8.54389        -0.000783      0.001857     -0.004016
      1.71243      5.51483     15.50560         0.002259      0.001091      0.000950
      3.08767      2.78961      5.17331         0.001584      0.000780      0.002050
      3.07551      2.74304     12.09870        -0.004537      0.001020      0.000451
      3.06367      2.73560     18.99445        -0.001688     -0.000330      0.005144
     -0.85833      6.98963      1.71083        -0.000909     -0.004956      0.002150
     -0.87644      6.98988      8.59561         0.002107      0.006839      0.002427
     -0.85159      6.99181     15.52368         0.002499      0.004277     -0.002136
      5.67421      1.29396      5.11843         0.000442     -0.005179      0.002230
      5.65947      1.28191     12.07094        -0.002476     -0.010644     -0.000856
      5.64286      1.28057     18.96819         0.002024      0.000744     -0.000256
      5.00233      1.03625      1.59332        -0.001819      0.003174      0.000422
      5.06929      1.00431      8.60800        -0.006790     -0.003023     -0.005639
      5.02759      1.03356     15.46776        -0.005549     -0.002246     -0.004024
     -0.21966      7.26738      5.25358         0.005780     -0.003796      0.005406
     -0.25007      7.24978     12.00759         0.001807      0.008475      0.003329
     -0.25062      7.24371     18.96886         0.005851     -0.000722     -0.000257
      6.15147      3.85643      1.66100         0.005808     -0.005002      0.002540
      6.15375      3.82306      8.70655        -0.005136      0.001490      0.000362
      6.14840      3.83163     15.50731         0.000990      0.000923      0.002408
     -1.36160      4.48740      5.05545        -0.004455      0.004552      0.001690
     -1.36991      4.42372     11.95470         0.000660      0.000927     -0.001602
     -1.36877      4.43992     18.91651        -0.003288      0.003467      0.000855
      3.14873      3.37843      1.61809        -0.007239     -0.000336      0.004796
      3.15439      3.41872      8.69129         0.002028     -0.003524      0.000136
      3.16652      3.40296     15.49160         0.003040      0.001581      0.000783
      1.60096      4.86946      5.10636         0.000294     -0.003506      0.001746
      1.64445      4.86942     11.97010        -0.004829     -0.006036     -0.000864
      1.62200      4.85905     18.93818         0.001729     -0.003878     -0.000306
      4.74825      8.26808      1.96847         0.004552      0.000414     -0.000477
      0.05777      0.00033      8.32776         0.001984      0.003045      0.000907
      0.00469     -0.00065     15.73598         0.001600      0.000270     -0.002298
      4.67930      8.26707      5.28735         0.002543     -0.005100     -0.008035
      0.01000      0.00247     12.43921        -0.002419     -0.001130     -0.006457
      4.77441      8.27037     19.18969        -0.003507      0.001382      0.003701
      1.17515      2.05999      1.69360         0.001067     -0.000760      0.001186
      1.20458      2.06232      8.63949        -0.001176      0.000024     -0.000726
      1.20395      2.07783     15.50827        -0.002111      0.001240      0.000535
      3.60994      6.06083      5.07944        -0.000974     -0.005082     -0.009404
      3.60494      6.23160     12.03987         0.000204     -0.003883      0.000932
      3.57701      6.19831     18.94287        -0.000684      0.001200      0.000799
      7.14476      0.01198      1.66576         0.003407      0.000240     -0.001339
      2.45999      8.26197      8.61137        -0.004816      0.001335      0.001270
      2.38025      8.27048     15.49785         0.002668      0.002824     -0.000538
      2.34820      0.00898      5.18014        -0.000568      0.000297      0.000117
     -2.40666      8.27191     12.05601        -0.004183     -0.002014      0.001562
      2.39170      0.00222     18.96656        -0.002168      0.003123     -0.000625
     -3.59046      6.22141      1.67540         0.002239      0.001884     -0.000263
     -3.57868      6.20105      8.62422        -0.002956      0.004499      0.003261
     -3.57071      6.19488     15.49986         0.000034      0.000962     -0.001059
     -1.20912      2.15669      5.10670         0.004003      0.005196     -0.006162
     -1.16727      2.04768     12.05111        -0.001624     -0.001020     -0.000562
     -1.19587      2.07575     18.95355        -0.000161      0.000132      0.000030
     -0.03505      5.48031      6.87633        -0.000559      0.003415      0.002845
     -0.00599      5.49933     13.77342         0.003564     -0.000522      0.001660
     -0.01554      5.49576     20.69644        -0.002447      0.001902     -0.001039
      4.80824      2.76283      6.88148         0.001520      0.006465      0.000579
      4.79730      2.77217     13.77463         0.000338      0.002492     -0.000378
      4.80204      2.78814     20.66096         0.003127     -0.008344      0.000520
      4.76723      2.72785      3.40224        -0.000771      0.009520      0.000515
      4.75985      2.71094     10.36282        -0.004163     -0.003935      0.000505
      4.76579      2.74153     17.23855         0.001230      0.000169      0.002278
      0.04995      5.58801      3.39845         0.002523      0.009134     -0.000618
      0.02350      5.54138     10.29152         0.005506     -0.002207     -0.000095
      0.01676      5.52902     17.21740         0.000339      0.004044      0.000927
      3.65747      0.24605      1.69682         0.001973     -0.005829     -0.000245
      3.69805      0.25415      8.59869        -0.002251     -0.000693     -0.003730
      3.67622      0.24867     15.51218        -0.002060      0.001370      0.001860
      1.13664      8.03540      5.13512         0.005063      0.002666      0.001294
      1.10828      8.01981     12.06032        -0.001471     -0.005365     -0.002845
      1.10462      8.02146     18.96752        -0.001086      0.001524      0.001648
      7.50023      3.06977      1.69035         0.000235      0.000507      0.002516
      7.51141      3.05512      8.61042         0.001606      0.002518      0.003070
      7.50474      3.05471     15.51978         0.000272     -0.003061     -0.000951
     -2.72886      5.24168      5.13145        -0.001118     -0.004203      0.003698
     -2.71728      5.20883     12.04738        -0.000966      0.002528      0.004372
     -2.72206      5.22094     18.95433         0.002236     -0.002186     -0.000682
      3.15406      4.93897      1.65117         0.006932      0.000848      0.000831
      3.15969      4.97639      8.58044        -0.001076     -0.002155      0.002238
      3.16124      4.96614     15.50357        -0.002513     -0.000389      0.000731
      1.62771      3.30617      5.16134        -0.000011      0.003081      0.001824
      1.63341      3.31102     12.06981         0.002243      0.000906      0.000963
      1.61786      3.29665     18.97677         0.000103     -0.000184      0.000701
      3.95724      8.19851      5.95086        -0.007137     -0.001724     -0.005540
      0.00144     -0.00134     13.41746        -0.000909     -0.000469     -0.005009
      4.76051      8.26949     20.16781         0.001571      0.001563      0.003119
      4.69847      8.26304      2.94915        -0.000395     -0.002001     -0.001503
      0.21330      0.01835      7.35821        -0.011707     -0.000872     -0.003995
      4.77704      8.27047     16.71446        -0.002433     -0.000137     -0.001919
 -----------------------------------------------------------------------------------
    total drift:                                0.007244     -0.010066      0.002286


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61353031 eV

  energy  without entropy=     -934.61353031  energy(sigma->0) =     -934.61353031
 
 d Force = 0.1167384E-03[ 0.823E-04, 0.151E-03]  d Energy = 0.1183972E-03-0.166E-05
 d Force = 0.8927167E-01[ 0.888E-01, 0.897E-01]  d Ewald  = 0.8927197E-01-0.293E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -47.58216      0.67768     -0.48225
      0.67768    -43.43920     -0.20314
     -0.48226     -0.20314    -45.84852
  FORCES: max atom, RMS     0.013456    0.005946
  FORCE total and by dimension    0.068310    0.013023
  Stress total and by dimension   79.085890   47.582156
 Conjugate gradient step on ions:
 trial-energy change:   -0.000118  1 .order   -0.000117   -0.000151   -0.000082
  (g-gl).g = 0.148E-03      g.g   = 0.161E-03  gl.gl    = 0.231E-03
 g(Force)  = 0.161E-03   g(Stress)= 0.000E+00 ortho     =-0.151E-05
 gamma     =   0.64176
 trial     =   0.94624
 opt step  =   2.07869  (harmonic =   2.07869) maximal distance =0.00067164
 next E    =  -934.613578   (d E  =  -0.00017)


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


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

 real space projection operators:
  total allocation   :      61349.52 KBytes
  max/ min on nodes  :       5748.34       4787.02

    ORTHCH:  cpu time    0.48: real time    0.50
     LOOP+:  cpu time    9.39: real time    9.47


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


    POTLOK:  cpu time    0.07: real time    0.07
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    2.14: real time    2.14
       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    2.28: real time    2.29

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.4577811E-04  (-0.4432542E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8607002 magnetization 

 Broyden mixing:
  rms(total) = 0.59945E-02    rms(broyden)= 0.59719E-02
  rms(prec ) = 0.60834E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.00877776
  -Hartree energ DENC   =    -17285.07631719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59794604
  PAW double counting   =    101733.84578008  -101730.11022959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50928878
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61348481 eV

  energy without entropy =     -934.61348481  energy(sigma->0) =     -934.61348481


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




----------------------------------------- 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    0.05: 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) :-0.1100107E-03  (-0.1306387E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8607748 magnetization 

 Broyden mixing:
  rms(total) = 0.22091E-02    rms(broyden)= 0.22015E-02
  rms(prec ) = 0.23210E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0352
  1.0352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.00877776
  -Hartree energ DENC   =    -17285.05247729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59633733
  PAW double counting   =    101731.69337305  -101727.95841659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53103594
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61359482 eV

  energy without entropy =     -934.61359482  energy(sigma->0) =     -934.61359482


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




----------------------------------------- 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    0.91
    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  :  5148
 total energy-change (2. order) : 0.1230283E-04  (-0.4239763E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8606618 magnetization 

 Broyden mixing:
  rms(total) = 0.12829E-02    rms(broyden)= 0.12817E-02
  rms(prec ) = 0.13553E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5759
  1.0358  2.1159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.00877776
  -Hartree energ DENC   =    -17285.05913109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59695564
  PAW double counting   =    101731.28115060  -101727.54579473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52538756
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61358251 eV

  energy without entropy =     -934.61358251  energy(sigma->0) =     -934.61358251


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




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

 eigenvalue-minimisations  :  3964
 total energy-change (2. order) : 0.2520814E-05  (-0.2300880E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8605292 magnetization 

 Broyden mixing:
  rms(total) = 0.36385E-03    rms(broyden)= 0.36315E-03
  rms(prec ) = 0.38817E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3755
  2.1544  0.9861  0.9861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.00877776
  -Hartree energ DENC   =    -17285.05862193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59706303
  PAW double counting   =    101730.70279172  -101726.96630978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52712766
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61357999 eV

  energy without entropy =     -934.61357999  energy(sigma->0) =     -934.61357999


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




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

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.4140020E-06  (-0.1741963E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8605292 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49546.00877776
  -Hartree energ DENC   =    -17285.05569940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59683588
  PAW double counting   =    101730.57365345  -101726.83689706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53009708
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61357958 eV

  energy without entropy =     -934.61357958  energy(sigma->0) =     -934.61357958


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




 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 -71.4928       2 -71.4912       3 -71.4757       4 -71.5787       5 -71.4683
       6 -71.4750       7 -71.5190       8 -71.4733       9 -71.4805      10 -71.5403
      11 -71.4583      12 -71.4682      13 -71.5334      14 -71.4792      15 -71.4827
      16 -71.5196      17 -71.4800      18 -71.4683      19 -71.5004      20 -71.5114
      21 -71.5124      22 -71.4805      23 -71.4996      24 -71.4604      25 -71.5729
      26 -71.5033      27 -71.4956      28 -71.5075      29 -71.5029      30 -71.4621
      31 -71.5443      32 -71.5038      33 -71.4883      34 -71.5377      35 -71.4768
      36 -71.4556      37 -71.7159      38 -71.7417      39 -71.6925      40 -71.7772
      41 -71.7176      42 -71.7241      43 -71.7384      44 -71.7366      45 -71.6926
      46 -71.7479      47 -71.7287      48 -71.7206      49 -71.7298      50 -71.7335
      51 -71.6934      52 -71.6879      53 -71.7437      54 -71.7220      55 -71.7122
      56 -71.7029      57 -71.6863      58 -71.6928      59 -71.7016      60 -71.7045
      61 -71.7034      62 -71.7023      63 -71.6875      64 -71.8136      65 -71.6904
      66 -71.7015      67 -71.7035      68 -71.6940      69 -71.6855      70 -71.7720
      71 -71.6980      72 -71.6992      73 -71.1040      74 -71.0137      75 -71.1894
      76 -71.2659      77 -71.0804      78 -71.2016      79 -44.6226      80 -44.5821
      81 -44.6013      82 -44.7274      83 -44.6122      84 -44.5956      85 -44.5966
      86 -44.6653      87 -44.6086      88 -44.8470      89 -44.6051      90 -44.6111
      91 -44.6388      92 -44.5557      93 -44.5986      94 -44.6357      95 -44.6048
      96 -44.5952      97 -44.8625      98 -44.9366      99 -44.9114     100 -44.9402
     101 -44.8014     102 -44.7974     103 -44.9220     104 -44.8684     105 -44.8844
     106 -44.8411     107 -44.8665     108 -44.8172     109 -86.5544     110 -86.5563
     111 -86.5259     112 -86.5725     113 -86.5517     114 -86.5500     115 -86.5548
     116 -86.5516     117 -86.5269     118 -86.6191     119 -86.5405     120 -86.5438
     121 -86.5698     122 -86.5457     123 -86.5254     124 -86.5876     125 -86.5483
     126 -86.5429     127 -36.1038     128 -35.7452     129 -35.9408     130 -35.6748
     131 -35.6360     132 -35.9119
 
 
 
 E-fermi :   2.0620     XC(G=0): -10.0059     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0509      2.00000
      2     -36.0443      2.00000
      3     -36.0307      2.00000
      4     -36.0246      2.00000
      5     -35.9993      2.00000
      6     -35.9931      2.00000
      7     -35.9888      2.00000
      8     -35.9778      2.00000
      9     -35.9598      2.00000
     10     -35.9571      2.00000
     11     -35.9364      2.00000
     12     -35.9222      2.00000
     13     -35.9204      2.00000
     14     -35.8563      2.00000
     15     -35.7849      2.00000
     16     -35.7677      2.00000
     17     -35.7613      2.00000
     18     -35.7457      2.00000
     19     -35.7355      2.00000
     20     -35.7348      2.00000
     21     -35.7328      2.00000
     22     -35.7286      2.00000
     23     -35.7265      2.00000
     24     -35.7256      2.00000
     25     -35.7238      2.00000
     26     -35.7229      2.00000
     27     -35.7216      2.00000
     28     -35.7205      2.00000
     29     -35.7074      2.00000
     30     -35.6826      2.00000
     31     -18.3408      2.00000
     32     -18.3071      2.00000
     33     -18.3047      2.00000
     34     -18.2955      2.00000
     35     -18.2707      2.00000
     36     -18.2591      2.00000
     37     -18.2528      2.00000
     38     -18.2504      2.00000
     39     -18.2422      2.00000
     40     -18.2248      2.00000
     41     -18.2186      2.00000
     42     -18.1768      2.00000
     43     -18.1675      2.00000
     44     -18.1586      2.00000
     45     -18.1549      2.00000
     46     -18.1419      2.00000
     47     -18.0719      2.00000
     48     -18.0643      2.00000
     49     -17.5664      2.00000
     50     -17.4491      2.00000
     51     -17.4475      2.00000
     52     -17.3312      2.00000
     53     -17.2921      2.00000
     54     -17.2713      2.00000
     55     -17.2561      2.00000
     56     -17.2518      2.00000
     57     -17.2384      2.00000
     58     -17.2324      2.00000
     59     -17.2247      2.00000
     60     -17.2242      2.00000
     61     -17.2188      2.00000
     62     -17.2013      2.00000
     63     -17.1912      2.00000
     64     -17.1836      2.00000
     65     -17.1813      2.00000
     66     -17.1625      2.00000
     67     -17.1594      2.00000
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    285      -0.8370      2.00000
    286      -0.8267      2.00000
    287      -0.7965      2.00000
    288      -0.7947      2.00000
    289      -0.7846      2.00000
    290      -0.7746      2.00000
    291      -0.7517      2.00000
    292      -0.6983      2.00000
    293      -0.6745      2.00000
    294      -0.6277      2.00000
    295      -0.6171      2.00000
    296      -0.5926      2.00000
    297      -0.5823      2.00000
    298      -0.5722      2.00000
    299      -0.5645      2.00000
    300      -0.5585      2.00000
    301      -0.5546      2.00000
    302      -0.5389      2.00000
    303      -0.5177      2.00000
    304      -0.4989      2.00000
    305      -0.4881      2.00000
    306      -0.4844      2.00000
    307      -0.4697      2.00000
    308      -0.4669      2.00000
    309      -0.4644      2.00000
    310      -0.4467      2.00000
    311      -0.4292      2.00000
    312      -0.4278      2.00000
    313      -0.4138      2.00000
    314      -0.4014      2.00000
    315      -0.3923      2.00000
    316      -0.3588      2.00000
    317      -0.3423      2.00000
    318      -0.3281      2.00000
    319      -0.3266      2.00000
    320      -0.3234      2.00000
    321      -0.3071      2.00000
    322      -0.2995      2.00000
    323      -0.2879      2.00000
    324      -0.2527      2.00000
    325      -0.2500      2.00000
    326      -0.2442      2.00000
    327      -0.2107      2.00000
    328      -0.2006      2.00000
    329      -0.1935      2.00000
    330      -0.1563      2.00000
    331      -0.1122      2.00000
    332      -0.0835      2.00000
    333      -0.0546      2.00000
    334      -0.0415      2.00000
    335      -0.0383      2.00000
    336      -0.0339      2.00000
    337       0.0254      2.00000
    338       0.0445      2.00000
    339       0.0644      2.00000
    340       0.1016      2.00000
    341       0.1061      2.00000
    342       0.1132      2.00000
    343       0.1497      2.00000
    344       0.1545      2.00000
    345       0.1582      2.00000
    346       0.1657      2.00000
    347       0.1692      2.00000
    348       0.1858      2.00000
    349       0.2046      2.00000
    350       0.2087      2.00000
    351       0.2245      2.00000
    352       0.2323      2.00000
    353       0.2717      2.00000
    354       0.3119      2.00000
    355       0.3193      2.00000
    356       0.3358      2.00000
    357       0.3384      2.00000
    358       0.4249      2.00000
    359       0.4307      2.00000
    360       0.4523      2.00000
    361       0.4725      2.00000
    362       0.4872      2.00000
    363       0.5031      2.00000
    364       0.5118      2.00000
    365       0.5170      2.00000
    366       0.5619      2.00000
    367       0.8376      2.00000
    368       0.9038      2.00000
    369       0.9147      2.00000
    370       0.9217      2.00000
    371       0.9448      2.00000
    372       0.9828      2.00000
    373       1.0433      2.00000
    374       1.0463      2.00000
    375       1.0647      2.00000
    376       1.0807      2.00000
    377       1.0885      2.00000
    378       1.1023      2.00000
    379       1.1456      2.00000
    380       1.1482      2.00000
    381       1.1526      2.00000
    382       1.1601      2.00000
    383       1.1841      2.00000
    384       1.1886      2.00000
    385       1.1960      2.00000
    386       1.2075      2.00000
    387       1.2237      2.00000
    388       1.2279      2.00000
    389       1.2468      2.00000
    390       1.2564      2.00000
    391       1.2660      2.00000
    392       1.2744      2.00000
    393       1.2847      2.00000
    394       1.2991      2.00000
    395       1.3159      2.00000
    396       1.3292      2.00000
    397       1.3443      2.00000
    398       1.3480      2.00000
    399       1.3502      2.00000
    400       1.3630      2.00000
    401       1.3717      2.00000
    402       1.3915      2.00000
    403       1.4042      2.00000
    404       1.4075      2.00000
    405       1.4375      2.00000
    406       1.4410      2.00000
    407       1.4585      2.00000
    408       1.4719      2.00000
    409       1.4815      2.00000
    410       1.4933      2.00000
    411       1.5032      2.00000
    412       1.5175      2.00000
    413       1.5378      2.00000
    414       1.5489      2.00000
    415       1.5539      2.00000
    416       1.5637      2.00000
    417       1.5780      2.00000
    418       1.5817      2.00000
    419       1.5949      2.00000
    420       1.6095      2.00000
    421       1.6121      2.00000
    422       1.6262      2.00000
    423       1.6372      2.00000
    424       1.6524      2.00000
    425       1.6748      2.00000
    426       1.7309      2.00000
    427       1.7583      2.00000
    428       1.7726      2.00000
    429       1.7948      2.00000
    430       1.8020      2.00000
    431       1.8088      2.00000
    432       1.8210      2.00000
    433       7.6898      0.00000
    434       8.1004      0.00000
    435       8.1374      0.00000
    436       8.2092      0.00000
    437       8.2764      0.00000
    438       8.4200      0.00000
    439       8.4344      0.00000
    440       8.4489      0.00000
    441       8.4759      0.00000
    442       8.4885      0.00000
    443       8.5077      0.00000
    444       8.5513      0.00000
    445       8.5606      0.00000
    446       8.6072      0.00000
    447       8.6155      0.00000
    448       8.6491      0.00000
    449       8.6931      0.00000
    450       8.7549      0.00000
    451       8.7726      0.00000
    452       8.7959      0.00000
    453       8.8051      0.00000
    454       8.8315      0.00000
    455       8.8607      0.00000
    456       8.8799      0.00000
    457       8.8915      0.00000
    458       8.9122      0.00000
    459       8.9227      0.00000
    460       8.9281      0.00000
    461       8.9599      0.00000
    462       8.9670      0.00000
    463       8.9918      0.00000
    464       9.0028      0.00000
    465       9.0294      0.00000
    466       9.0552      0.00000
    467       9.0687      0.00000
    468       9.0800      0.00000
    469       9.1252      0.00000
    470       9.1327      0.00000
    471       9.1451      0.00000
    472       9.1539      0.00000
    473       9.1772      0.00000
    474       9.1853      0.00000
    475       9.2056      0.00000
    476       9.2342      0.00000
    477       9.2385      0.00000
    478       9.2529      0.00000
    479       9.2554      0.00000
    480       9.2780      0.00000
    481       9.3071      0.00000
    482       9.3245      0.00000
    483       9.3273      0.00000
    484       9.3366      0.00000
    485       9.3389      0.00000
    486       9.3516      0.00000
    487       9.3577      0.00000
    488       9.3809      0.00000
    489       9.3948      0.00000
    490       9.4000      0.00000
    491       9.4011      0.00000
    492       9.4210      0.00000
    493       9.4252      0.00000
    494       9.4288      0.00000
    495       9.4441      0.00000
    496       9.4539      0.00000
    497       9.4603      0.00000
    498       9.4741      0.00000
    499       9.4812      0.00000
    500       9.4938      0.00000
    501       9.5014      0.00000
    502       9.5036      0.00000
    503       9.5127      0.00000
    504       9.5396      0.00000
    505       9.5649      0.00000
    506       9.5741      0.00000
    507       9.5861      0.00000
    508       9.6149      0.00000
    509       9.6322      0.00000
    510       9.6494      0.00000
    511       9.6768      0.00000
    512       9.6849      0.00000
    513       9.7152      0.00000
    514       9.7290      0.00000
    515       9.7356      0.00000
    516       9.7571      0.00000
    517       9.7618      0.00000
    518       9.7793      0.00000
    519       9.8101      0.00000
    520       9.8201      0.00000
    521       9.8394      0.00000
    522       9.8766      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.353
 -0.025   0.033  10.300  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.40704-16860.70708-15887.36253    28.11330    45.38460   -32.89977
  Hartree  5633.29197  5601.46978  6050.29145    13.46358    26.49126    -5.67776
  E(xc)   -4052.99757 -4053.25363 -4048.65037     0.10016     0.02419    -0.24781
  Local   -2089.85146 -2007.16140 -3352.62171   -39.92530   -71.64246    24.23069
  n-local -2179.85472 -2181.05212 -2195.76894    -0.15715     0.58938     1.00210
  augment  1163.48322  1164.37984  1164.61574    -0.03014    -0.09514     0.82534
  Kinetic 15117.79124 15133.89322 15064.69843    -0.88110    -0.95664    12.26542
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.58324   -43.47029   -45.83680     0.68335    -0.20481    -0.50178
  in kB     -46.53037   -42.50842   -44.82257     0.66823    -0.20028    -0.49068
  external pressure =      -44.62 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
 -----------------------------------------------------------------------------------------------
   0.968E+02 0.543E+01 0.102E+03   -.116E+03 0.283E+01 -.128E+03   0.190E+02 -.826E+01 0.264E+02   0.143E-03 0.143E-03 0.573E-03
   0.811E+02 -.270E+01 0.949E+02   -.975E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.905E-03 -.505E-03 0.330E-03
   0.929E+02 0.521E+01 0.107E+03   -.111E+03 0.398E+01 -.134E+03   0.178E+02 -.919E+01 0.268E+02   -.734E-03 -.644E-03 -.666E-03
   -.796E+02 0.449E+01 -.108E+03   0.977E+02 -.136E+02 0.134E+03   -.181E+02 0.912E+01 -.258E+02   0.244E-04 -.556E-03 0.580E-03
   -.855E+02 0.226E+01 -.956E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.270E-03 -.402E-03 -.296E-03
   -.896E+02 -.299E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.105E-03 -.383E-03 -.564E-04
   -.520E+02 0.791E+02 0.102E+03   0.527E+02 -.986E+02 -.129E+03   -.662E+00 0.196E+02 0.270E+02   -.143E-03 -.534E-05 0.519E-04
   -.398E+02 0.700E+02 0.905E+02   0.384E+02 -.886E+02 -.119E+03   0.135E+01 0.185E+02 0.281E+02   -.344E-03 0.865E-03 0.117E-02
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.476E+00 0.194E+02 0.272E+02   0.473E-03 0.495E-04 -.899E-03
   0.407E+02 -.713E+02 -.110E+03   -.398E+02 0.898E+02 0.138E+03   -.898E+00 -.185E+02 -.282E+02   0.248E-03 0.197E-05 0.603E-03
   0.407E+02 -.726E+02 -.953E+02   -.388E+02 0.913E+02 0.123E+03   -.188E+01 -.186E+02 -.278E+02   0.287E-03 0.110E-03 -.161E-03
   0.442E+02 -.746E+02 -.101E+03   -.434E+02 0.938E+02 0.129E+03   -.849E+00 -.192E+02 -.276E+02   0.102E-02 0.868E-04 0.468E-03
   -.432E+02 -.883E+02 0.102E+03   0.604E+02 0.989E+02 -.128E+03   -.173E+02 -.107E+02 0.267E+02   -.186E-03 0.112E-03 -.238E-03
   -.423E+02 -.703E+02 0.871E+02   0.598E+02 0.779E+02 -.115E+03   -.175E+02 -.767E+01 0.275E+02   -.344E-03 -.214E-03 0.801E-03
   -.419E+02 -.825E+02 0.109E+03   0.588E+02 0.926E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   -.184E-03 -.598E-04 -.650E-03
   0.412E+02 0.767E+02 -.110E+03   -.584E+02 -.859E+02 0.138E+03   0.172E+02 0.914E+01 -.278E+02   -.109E-03 0.616E-03 0.673E-03
   0.444E+02 0.719E+02 -.954E+02   -.620E+02 -.795E+02 0.123E+03   0.175E+02 0.757E+01 -.277E+02   -.509E-03 0.437E-03 -.497E-04
   0.432E+02 0.780E+02 -.101E+03   -.606E+02 -.868E+02 0.128E+03   0.174E+02 0.879E+01 -.274E+02   0.531E-04 0.151E-03 0.502E-03
   -.870E+02 -.139E+01 0.977E+02   0.102E+03 -.962E+01 -.125E+03   -.152E+02 0.110E+02 0.275E+02   -.150E-04 -.632E-03 0.443E-04
   -.100E+03 -.897E+01 0.103E+03   0.118E+03 -.153E+00 -.129E+03   -.176E+02 0.913E+01 0.268E+02   -.231E-03 0.157E-03 -.327E-03
   -.922E+02 -.512E+01 0.104E+03   0.109E+03 -.456E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   -.195E-03 -.299E-03 -.556E-03
   0.836E+02 0.193E+01 -.107E+03   -.987E+02 0.874E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   -.512E-04 0.444E-03 0.746E-03
   0.983E+02 0.968E+01 -.108E+03   -.115E+03 0.151E+00 0.135E+03   0.167E+02 -.983E+01 -.272E+02   -.634E-03 -.337E-03 0.288E-03
   0.884E+02 0.252E+01 -.993E+02   -.105E+03 0.803E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   -.139E-03 -.605E-03 -.207E-03
   0.441E+02 -.832E+02 0.102E+03   -.457E+02 0.104E+03 -.129E+03   0.162E+01 -.207E+02 0.266E+02   0.503E-03 -.324E-04 0.568E-03
   0.587E+02 -.883E+02 0.995E+02   -.602E+02 0.109E+03 -.126E+03   0.152E+01 -.206E+02 0.261E+02   0.156E-03 0.653E-03 -.263E-03
   0.504E+02 -.811E+02 0.104E+03   -.510E+02 0.101E+03 -.130E+03   0.681E+00 -.202E+02 0.268E+02   0.487E-03 0.151E-03 -.626E-03
   -.438E+02 0.773E+02 -.970E+02   0.425E+02 -.973E+02 0.124E+03   0.135E+01 0.199E+02 -.269E+02   0.413E-03 0.147E-03 0.900E-03
   -.569E+02 0.865E+02 -.108E+03   0.588E+02 -.107E+03 0.135E+03   -.188E+01 0.207E+02 -.263E+02   -.136E-03 -.693E-04 0.474E-04
   -.457E+02 0.780E+02 -.976E+02   0.450E+02 -.979E+02 0.125E+03   0.699E+00 0.198E+02 -.270E+02   0.840E-04 -.166E-03 -.441E-03
   0.396E+02 0.833E+02 0.102E+03   -.559E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   -.517E-04 0.589E-04 0.107E-02
   0.462E+02 0.925E+02 0.100E+03   -.629E+02 -.104E+03 -.126E+03   0.167E+02 0.118E+02 0.263E+02   -.527E-03 -.182E-04 0.656E-04
   0.422E+02 0.832E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.270E+02   -.242E-03 0.776E-04 -.582E-03
   -.416E+02 -.756E+02 -.916E+02   0.591E+02 0.843E+02 0.118E+03   -.174E+02 -.861E+01 -.266E+02   -.386E-03 0.614E-03 0.127E-02
   -.445E+02 -.907E+02 -.110E+03   0.608E+02 0.103E+03 0.136E+03   -.164E+02 -.121E+02 -.265E+02   0.170E-03 -.298E-03 0.357E-03
   -.431E+02 -.777E+02 -.978E+02   0.604E+02 0.870E+02 0.125E+03   -.173E+02 -.931E+01 -.272E+02   -.103E-03 0.247E-03 -.458E-03
   -.651E+02 -.280E+02 -.734E+01   0.913E+02 0.473E+02 0.835E+01   -.261E+02 -.194E+02 -.101E+01   -.198E-04 0.255E-03 0.622E-03
   -.637E+02 -.233E+02 -.120E+02   0.891E+02 0.426E+02 0.122E+02   -.253E+02 -.193E+02 -.278E+00   0.825E-03 0.183E-03 0.285E-03
   -.631E+02 -.260E+02 0.287E+01   0.888E+02 0.455E+02 -.264E+01   -.257E+02 -.196E+02 -.229E+00   0.421E-03 0.142E-03 -.759E-03
   0.550E+02 0.349E+02 -.221E+01   -.801E+02 -.555E+02 0.203E+01   0.251E+02 0.206E+02 0.187E+00   -.957E-04 -.459E-03 0.657E-03
   0.653E+02 0.229E+02 0.821E+01   -.911E+02 -.419E+02 -.831E+01   0.258E+02 0.190E+02 0.988E-01   -.841E-03 -.468E-04 -.321E-03
   0.629E+02 0.243E+02 0.647E+01   -.885E+02 -.436E+02 -.690E+01   0.256E+02 0.193E+02 0.434E+00   0.626E-03 -.325E-03 -.374E-03
   0.538E+02 -.417E+02 0.380E+01   -.834E+02 0.545E+02 -.379E+01   0.296E+02 -.128E+02 -.721E-02   0.439E-03 0.115E-03 0.412E-03
   0.550E+02 -.467E+02 -.202E+01   -.843E+02 0.594E+02 0.103E+01   0.293E+02 -.127E+02 0.981E+00   -.581E-03 0.139E-03 -.985E-05
   0.540E+02 -.419E+02 0.596E+01   -.838E+02 0.543E+02 -.615E+01   0.298E+02 -.125E+02 0.192E+00   -.217E-03 -.483E-04 -.481E-03
   -.554E+02 0.479E+02 -.538E+01   0.857E+02 -.598E+02 0.568E+01   -.302E+02 0.119E+02 -.302E+00   0.239E-03 0.387E-03 0.687E-03
   -.517E+02 0.421E+02 0.765E+00   0.810E+02 -.549E+02 -.366E-02   -.293E+02 0.128E+02 -.762E+00   0.204E-03 -.313E-03 -.170E-04
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 -----------------------------------------------------------------------------------------------
   0.157E+02 -.847E-01 -.901E+02   0.165E-12 0.825E-13 0.497E-12   -.157E+02 0.760E-01 0.901E+02   -.700E-04 -.162E-02 0.290E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75527      0.63094      0.49362         0.001154      0.004388      0.007304
      2.91340      0.73946      7.34845         0.004263     -0.009206      0.004850
      2.82892      0.67028     14.28048        -0.001969     -0.007509      0.004467
      2.06105      7.63592      6.32677        -0.008376      0.000433     -0.017723
      1.86100      7.53423     13.32644         0.000845      0.001577      0.003075
      1.90532      7.56173     20.21467        -0.000221     -0.001148     -0.006384
      7.54033      2.14270      0.44247        -0.002052      0.003125      0.003106
      7.46438      2.21259      7.30703        -0.003292     -0.002432     -0.001530
      7.53888      2.13622     14.26617         0.000384      0.002633      0.003592
     -2.69967      6.10432      6.42203        -0.000873     -0.003632     -0.004569
     -2.64951      6.06917     13.33844         0.004328     -0.002626     -0.008339
     -2.69938      6.10916     20.22747         0.003534     -0.003111      0.000240
      3.95598      5.44850      0.42214        -0.002700     -0.001508     -0.010421
      3.95876      5.33235      7.29645         0.003678     -0.001011      0.004178
      3.95362      5.45462     14.25886        -0.000725     -0.001857      0.003015
      0.83626      2.88604      6.42880        -0.003456     -0.000166      0.007446
      0.83220      2.94582     13.34936        -0.000140      0.006243     -0.005348
      0.81265      2.87341     20.23570         0.005487      0.002579     -0.004364
      1.82657      7.52970      3.83514        -0.008841     -0.003730      0.006856
      1.95269      7.59361     10.82666        -0.004515      0.003353     -0.001874
      1.90550      7.57254     17.71219         0.001854     -0.000076     -0.000533
      2.95075      0.72966      2.99409         0.007330     -0.000501     -0.009657
      2.90445      0.71620      9.85397        -0.002208      0.000022     -0.002336
      2.91974      0.72693     16.78221         0.002808     -0.004033     -0.002281
     -2.81512      6.21581      3.92572         0.003670     -0.003066     -0.003201
     -2.80034      6.19025     10.84547        -0.000059      0.004183     -0.001062
     -2.76697      6.16970     17.72531         0.001828      0.000828      0.004186
      7.46011      2.15031      2.94167         0.003245     -0.000863     -0.003154
      7.60767      2.07057      9.80729        -0.002895      0.000142     -0.004506
      7.49288      2.13250     16.76869        -0.001747      0.002689     -0.003502
      0.85197      2.76507      3.93000        -0.002542      0.000029     -0.005101
      0.84603      2.74297     10.85763         0.001025      0.000365      0.009774
      0.83646      2.78630     17.73449         0.003059     -0.002012     -0.002474
      3.94797      5.35528      2.91868         0.001896      0.006083      0.003718
      3.93974      5.55773      9.79032         0.000383     -0.001578      0.001354
      3.95044      5.41731     16.76209        -0.003799     -0.002972     -0.009631
     -0.83859      4.03258      1.72024         0.001249      0.000438      0.002634
     -0.84435      4.04214      8.61353         0.009532      0.005740     -0.001631
     -0.84777      4.03465     15.53341         0.005271      0.000827      0.000841
      5.63914      4.24194      5.12758         0.004912      0.004323      0.000995
      5.62115      4.24264     12.05172         0.009763      0.011166     -0.001933
      5.62761      4.24283     18.95153         0.011351      0.009097      0.001131
      1.71292      5.50315      1.66180        -0.004195      0.002536      0.000508
      1.71465      5.54326      8.54376        -0.003545      0.001991     -0.001656
      1.71258      5.51476     15.50585        -0.005048      0.003730     -0.000992
      3.08786      2.78991      5.17336        -0.001907      0.000294      0.003298
      3.07555      2.74285     12.09899        -0.013969      0.005368     -0.000852
      3.06378      2.73555     18.99455        -0.006797      0.000622      0.003644
     -0.85851      6.98951      1.71095        -0.000620     -0.002421      0.001725
     -0.87635      6.98995      8.59563         0.002671      0.003533      0.002725
     -0.85142      6.99188     15.52371         0.003326     -0.005505     -0.002310
      5.67419      1.29406      5.11845         0.001306     -0.013276      0.001443
      5.65924      1.28187     12.07099        -0.000618     -0.014684     -0.000282
      5.64289      1.28078     18.96813         0.004250     -0.008223      0.000108
      5.00234      1.03618      1.59354         0.003327      0.003382     -0.001416
      5.06902      1.00453      8.60782        -0.008302     -0.005114     -0.005175
      5.02750      1.03356     15.46732        -0.011049     -0.004900     -0.001937
     -0.21946      7.26742      5.25372        -0.005034     -0.008900      0.005375
     -0.25032      7.24981     12.00757         0.006901      0.007079      0.004024
     -0.25059      7.24389     18.96887         0.004797     -0.002746     -0.000655
      6.15140      3.85644      1.66131         0.011842     -0.008223      0.002271
      6.15377      3.82328      8.70667        -0.002675      0.003510      0.000306
      6.14858      3.83178     15.50736        -0.000498      0.001995      0.002594
     -1.36158      4.48737      5.05551        -0.005531      0.006355      0.001445
     -1.37012      4.42373     11.95442         0.008715     -0.002789     -0.001475
     -1.36862      4.43983     18.91653        -0.002615      0.006408     -0.000134
      3.14858      3.37857      1.61839        -0.005025      0.000721      0.004164
      3.15465      3.41848      8.69133        -0.001288      0.002255     -0.000999
      3.16661      3.40286     15.49161         0.001410      0.004949      0.001354
      1.60092      4.86953      5.10645        -0.001398     -0.007235      0.000955
      1.64441      4.86943     11.96995        -0.004889     -0.004764      0.000395
      1.62220      4.85890     18.93804        -0.000768     -0.000460     -0.000919
      4.74847      8.26803      1.96843         0.003811      0.000373     -0.002788
      0.05777      0.00037      8.32783        -0.000987      0.002796      0.010668
      0.00464     -0.00067     15.73574         0.001458      0.000402     -0.002219
      4.67902      8.26691      5.28654         0.016572     -0.003111     -0.018341
      0.00989      0.00247     12.43856        -0.002950     -0.001275     -0.005845
      4.77435      8.27042     19.18992        -0.002907      0.001267      0.003618
      1.17520      2.05995      1.69382         0.002180     -0.000672      0.000134
      1.20456      2.06224      8.63974        -0.001070      0.000227     -0.001834
      1.20387      2.07791     15.50812        -0.001435     -0.000338      0.002715
      3.60989      6.06028      5.07924        -0.000978     -0.002736     -0.007493
      3.60484      6.23157     12.03962         0.002006     -0.004762      0.002135
      3.57700      6.19835     18.94284         0.000593      0.000812      0.001583
      7.14487      0.01189      1.66587         0.003947      0.000405     -0.002530
      2.45957      8.26198      8.61142        -0.002970      0.002800     -0.000979
      2.38016      8.27050     15.49769         0.003050      0.004552      0.000863
      2.34806      0.00904      5.18032        -0.001213      0.000110     -0.002033
     -2.40675      8.27198     12.05594        -0.003418     -0.001465      0.002975
      2.39177      0.00237     18.96660        -0.003123      0.003817      0.000009
     -3.59025      6.22151      1.67561         0.001732      0.000809     -0.002090
     -3.57870      6.20134      8.62445        -0.003536      0.003235      0.002195
     -3.57063      6.19491     15.49965        -0.001324      0.001256      0.000971
     -1.20906      2.15697      5.10660         0.002905      0.002542     -0.005047
     -1.16730      2.04768     12.05091        -0.003328     -0.001522      0.000149
     -1.19602      2.07576     18.95355         0.000060     -0.000073      0.000682
     -0.03493      5.48033      6.87662        -0.000479      0.002904     -0.000768
     -0.00592      5.49912     13.77339         0.002630      0.000709      0.001984
     -0.01545      5.49597     20.69645        -0.002099      0.000546     -0.001945
      4.80846      2.76299      6.88170         0.001341      0.006187     -0.001083
      4.79735      2.77249     13.77437         0.000934      0.001430      0.002354
      4.80203      2.78811     20.66114         0.003104     -0.007005     -0.000746
      4.76723      2.72771      3.40238        -0.001548      0.009768     -0.000466
      4.75979      2.71111     10.36281        -0.003253     -0.004225      0.001628
      4.76597      2.74153     17.23854         0.000754      0.000197      0.002918
      0.04996      5.58797      3.39843         0.003511      0.008664     -0.000723
      0.02357      5.54144     10.29134         0.005426     -0.001660      0.001573
      0.01694      5.52917     17.21718        -0.000578      0.003316      0.004562
      3.65762      0.24603      1.69675        -0.007521     -0.003088      0.008412
      3.69787      0.25411      8.59875        -0.002803      0.005319     -0.006780
      3.67605      0.24845     15.51224         0.001309      0.016593     -0.000403
      1.13646      8.03526      5.13492         0.024596      0.012779      0.008830
      1.10824      8.01967     12.06048        -0.011343      0.004302     -0.009106
      1.10468      8.02144     18.96741        -0.002153      0.011450      0.008702
      7.50038      3.06970      1.69036        -0.010051      0.003509      0.001191
      7.51147      3.05535      8.61043        -0.004714     -0.005161      0.008929
      7.50481      3.05485     15.51989        -0.004013     -0.015850     -0.005109
     -2.72890      5.24167      5.13136        -0.001397     -0.008609      0.008441
     -2.71710      5.20887     12.04735        -0.020384      0.000817      0.008534
     -2.72181      5.22109     18.95439        -0.004058     -0.012275     -0.001214
      3.15419      4.93915      1.65113         0.009791     -0.004563      0.000114
      3.15969      4.97633      8.58038         0.002817     -0.009521      0.005710
      3.16117      4.96612     15.50371         0.011809     -0.004863      0.001208
      1.62770      3.30611      5.16143         0.007396      0.010872      0.002664
      1.63330      3.31110     12.07002         0.012361     -0.005118     -0.002757
      1.61779      3.29659     18.97675         0.007629     -0.005135      0.006625
      3.95700      8.19833      5.94950        -0.019701     -0.003058      0.006841
      0.00126     -0.00148     13.41680        -0.000728     -0.000337     -0.004185
      4.76055      8.26969     20.16805         0.001439      0.001339      0.002745
      4.69857      8.26285      2.94907        -0.000633     -0.001840      0.001154
      0.21305      0.01817      7.35846        -0.011025     -0.000419     -0.014092
      4.77713      8.27046     16.71423        -0.002656     -0.000136     -0.001975
 -----------------------------------------------------------------------------------
    total drift:                                0.007824     -0.010362      0.001860


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61357958 eV

  energy  without entropy=     -934.61357958  energy(sigma->0) =     -934.61357958
 
 d Force = 0.4848499E-04[-0.157E-05, 0.985E-04]  d Energy = 0.4926811E-04-0.783E-06
 d Force = 0.1057014E+00[ 0.105E+00, 0.106E+00]  d Ewald  = 0.1057009E+00 0.495E-06


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


    POTLOK:  cpu time    0.05: real time    0.05


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


 stress matrix after NEB project (eV)
    -47.58324      0.68335     -0.50178
      0.68335    -43.47029     -0.20481
     -0.50178     -0.20481    -45.83680
  FORCES: max atom, RMS     0.029090    0.009283
  FORCE total and by dimension    0.106652    0.024596
  Stress total and by dimension   79.097182   47.583239


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


    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   :      61349.14 KBytes
  max/ min on nodes  :       5748.45       4787.02

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.52: real time    9.57


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.92

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.4915337E-04  (-0.2132863E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8608111 magnetization 

 Broyden mixing:
  rms(total) = 0.37438E-02    rms(broyden)= 0.37259E-02
  rms(prec ) = 0.38045E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.85137916
  -Hartree energ DENC   =    -17285.15309580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59966692
  PAW double counting   =    101730.42833112  -101726.69125262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.59330200
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61362915 eV

  energy without entropy =     -934.61362915  energy(sigma->0) =     -934.61362915


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




----------------------------------------- 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    0.73: 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) :-0.5223346E-04  (-0.6090142E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8607516 magnetization 

 Broyden mixing:
  rms(total) = 0.14557E-02    rms(broyden)= 0.14501E-02
  rms(prec ) = 0.15268E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9990
  0.9990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.85137916
  -Hartree energ DENC   =    -17285.17763947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60131770
  PAW double counting   =    101734.04341397  -101730.30659164
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.57020517
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61368138 eV

  energy without entropy =     -934.61368138  energy(sigma->0) =     -934.61368138


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




----------------------------------------- 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    0.90: 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    0.08: real time    0.08
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5089
 total energy-change (2. order) : 0.5441092E-05  (-0.1922528E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8607708 magnetization 

 Broyden mixing:
  rms(total) = 0.87704E-03    rms(broyden)= 0.87629E-03
  rms(prec ) = 0.92262E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6117
  1.0419  2.1814

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.85137916
  -Hartree energ DENC   =    -17285.18500159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60162843
  PAW double counting   =    101734.82762929  -101731.09129062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.56266469
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61367594 eV

  energy without entropy =     -934.61367594  energy(sigma->0) =     -934.61367594


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




----------------------------------------- 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    0.69: real time    0.69
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.25

 eigenvalue-minimisations  :  3858
 total energy-change (2. order) : 0.7885101E-06  (-0.1241570E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8608463 magnetization 

 Broyden mixing:
  rms(total) = 0.27458E-03    rms(broyden)= 0.27411E-03
  rms(prec ) = 0.29170E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3665
  2.1457  0.9769  0.9769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.85137916
  -Hartree energ DENC   =    -17285.18643963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60151042
  PAW double counting   =    101735.91608473  -101732.18034429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.56050960
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61367515 eV

  energy without entropy =     -934.61367515  energy(sigma->0) =     -934.61367515


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




----------------------------------------- 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    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  :  2448
 total energy-change (2. order) : 0.3396854E-06  (-0.8077533E-07)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8608463 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.85137916
  -Hartree energ DENC   =    -17285.18685294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60157988
  PAW double counting   =    101736.04999306  -101732.31430616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.56011188
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61367481 eV

  energy without entropy =     -934.61367481  energy(sigma->0) =     -934.61367481


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




 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 -71.4924       2 -71.4920       3 -71.4753       4 -71.5792       5 -71.4683
       6 -71.4745       7 -71.5186       8 -71.4736       9 -71.4810      10 -71.5401
      11 -71.4590      12 -71.4670      13 -71.5334      14 -71.4797      15 -71.4826
      16 -71.5196      17 -71.4802      18 -71.4674      19 -71.5002      20 -71.5120
      21 -71.5115      22 -71.4801      23 -71.5001      24 -71.4602      25 -71.5723
      26 -71.5033      27 -71.4945      28 -71.5072      29 -71.5039      30 -71.4624
      31 -71.5442      32 -71.5040      33 -71.4873      34 -71.5383      35 -71.4777
      36 -71.4555      37 -71.7151      38 -71.7425      39 -71.6919      40 -71.7780
      41 -71.7188      42 -71.7235      43 -71.7373      44 -71.7375      45 -71.6921
      46 -71.7484      47 -71.7302      48 -71.7199      49 -71.7301      50 -71.7339
      51 -71.6922      52 -71.6882      53 -71.7440      54 -71.7223      55 -71.7118
      56 -71.7038      57 -71.6861      58 -71.6915      59 -71.7018      60 -71.7039
      61 -71.7033      62 -71.7030      63 -71.6874      64 -71.8136      65 -71.6901
      66 -71.7005      67 -71.7032      68 -71.6951      69 -71.6856      70 -71.7725
      71 -71.6986      72 -71.6980      73 -71.1035      74 -71.0144      75 -71.1892
      76 -71.2656      77 -71.0812      78 -71.2007      79 -44.6216      80 -44.5826
      81 -44.6012      82 -44.7273      83 -44.6131      84 -44.5947      85 -44.5965
      86 -44.6665      87 -44.6085      88 -44.8473      89 -44.6051      90 -44.6106
      91 -44.6386      92 -44.5562      93 -44.5984      94 -44.6358      95 -44.6052
      96 -44.5948      97 -44.8626      98 -44.9368      99 -44.9108     100 -44.9406
     101 -44.8019     102 -44.7976     103 -44.9220     104 -44.8696     105 -44.8846
     106 -44.8410     107 -44.8670     108 -44.8163     109 -86.5540     110 -86.5566
     111 -86.5252     112 -86.5719     113 -86.5516     114 -86.5494     115 -86.5541
     116 -86.5525     117 -86.5268     118 -86.6188     119 -86.5407     120 -86.5426
     121 -86.5697     122 -86.5466     123 -86.5251     124 -86.5879     125 -86.5485
     126 -86.5418     127 -36.1014     128 -35.7459     129 -35.9399     130 -35.6739
     131 -35.6357     132 -35.9117
 
 
 
 E-fermi :   2.0612     XC(G=0): -10.0059     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0513      2.00000
      2     -36.0445      2.00000
      3     -36.0307      2.00000
      4     -36.0240      2.00000
      5     -35.9995      2.00000
      6     -35.9934      2.00000
      7     -35.9899      2.00000
      8     -35.9780      2.00000
      9     -35.9597      2.00000
     10     -35.9574      2.00000
     11     -35.9355      2.00000
     12     -35.9226      2.00000
     13     -35.9205      2.00000
     14     -35.8562      2.00000
     15     -35.7860      2.00000
     16     -35.7679      2.00000
     17     -35.7610      2.00000
     18     -35.7447      2.00000
     19     -35.7356      2.00000
     20     -35.7348      2.00000
     21     -35.7329      2.00000
     22     -35.7288      2.00000
     23     -35.7268      2.00000
     24     -35.7255      2.00000
     25     -35.7235      2.00000
     26     -35.7227      2.00000
     27     -35.7211      2.00000
     28     -35.7199      2.00000
     29     -35.7080      2.00000
     30     -35.6831      2.00000
     31     -18.3411      2.00000
     32     -18.3073      2.00000
     33     -18.3046      2.00000
     34     -18.2959      2.00000
     35     -18.2705      2.00000
     36     -18.2597      2.00000
     37     -18.2526      2.00000
     38     -18.2507      2.00000
     39     -18.2423      2.00000
     40     -18.2250      2.00000
     41     -18.2187      2.00000
     42     -18.1771      2.00000
     43     -18.1677      2.00000
     44     -18.1588      2.00000
     45     -18.1551      2.00000
     46     -18.1419      2.00000
     47     -18.0720      2.00000
     48     -18.0644      2.00000
     49     -17.5665      2.00000
     50     -17.4492      2.00000
     51     -17.4477      2.00000
     52     -17.3312      2.00000
     53     -17.2924      2.00000
     54     -17.2712      2.00000
     55     -17.2564      2.00000
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    273      -2.1925      2.00000
    274      -2.0844      2.00000
    275      -1.9835      2.00000
    276      -1.7748      2.00000
    277      -1.0701      2.00000
    278      -1.0078      2.00000
    279      -0.9902      2.00000
    280      -0.9861      2.00000
    281      -0.9793      2.00000
    282      -0.9666      2.00000
    283      -0.9584      2.00000
    284      -0.8482      2.00000
    285      -0.8371      2.00000
    286      -0.8265      2.00000
    287      -0.7966      2.00000
    288      -0.7949      2.00000
    289      -0.7846      2.00000
    290      -0.7746      2.00000
    291      -0.7517      2.00000
    292      -0.6985      2.00000
    293      -0.6745      2.00000
    294      -0.6278      2.00000
    295      -0.6172      2.00000
    296      -0.5926      2.00000
    297      -0.5825      2.00000
    298      -0.5722      2.00000
    299      -0.5646      2.00000
    300      -0.5586      2.00000
    301      -0.5547      2.00000
    302      -0.5389      2.00000
    303      -0.5177      2.00000
    304      -0.4990      2.00000
    305      -0.4882      2.00000
    306      -0.4844      2.00000
    307      -0.4698      2.00000
    308      -0.4670      2.00000
    309      -0.4643      2.00000
    310      -0.4469      2.00000
    311      -0.4292      2.00000
    312      -0.4278      2.00000
    313      -0.4137      2.00000
    314      -0.4015      2.00000
    315      -0.3924      2.00000
    316      -0.3588      2.00000
    317      -0.3423      2.00000
    318      -0.3283      2.00000
    319      -0.3266      2.00000
    320      -0.3235      2.00000
    321      -0.3072      2.00000
    322      -0.2996      2.00000
    323      -0.2879      2.00000
    324      -0.2528      2.00000
    325      -0.2500      2.00000
    326      -0.2444      2.00000
    327      -0.2107      2.00000
    328      -0.2008      2.00000
    329      -0.1935      2.00000
    330      -0.1564      2.00000
    331      -0.1124      2.00000
    332      -0.0835      2.00000
    333      -0.0548      2.00000
    334      -0.0415      2.00000
    335      -0.0384      2.00000
    336      -0.0340      2.00000
    337       0.0255      2.00000
    338       0.0444      2.00000
    339       0.0644      2.00000
    340       0.1017      2.00000
    341       0.1061      2.00000
    342       0.1131      2.00000
    343       0.1496      2.00000
    344       0.1545      2.00000
    345       0.1582      2.00000
    346       0.1657      2.00000
    347       0.1690      2.00000
    348       0.1857      2.00000
    349       0.2046      2.00000
    350       0.2088      2.00000
    351       0.2244      2.00000
    352       0.2322      2.00000
    353       0.2717      2.00000
    354       0.3120      2.00000
    355       0.3191      2.00000
    356       0.3358      2.00000
    357       0.3382      2.00000
    358       0.4249      2.00000
    359       0.4306      2.00000
    360       0.4522      2.00000
    361       0.4725      2.00000
    362       0.4872      2.00000
    363       0.5029      2.00000
    364       0.5117      2.00000
    365       0.5171      2.00000
    366       0.5618      2.00000
    367       0.8375      2.00000
    368       0.9042      2.00000
    369       0.9151      2.00000
    370       0.9218      2.00000
    371       0.9445      2.00000
    372       0.9827      2.00000
    373       1.0437      2.00000
    374       1.0466      2.00000
    375       1.0648      2.00000
    376       1.0805      2.00000
    377       1.0886      2.00000
    378       1.1024      2.00000
    379       1.1456      2.00000
    380       1.1481      2.00000
    381       1.1526      2.00000
    382       1.1603      2.00000
    383       1.1842      2.00000
    384       1.1888      2.00000
    385       1.1963      2.00000
    386       1.2073      2.00000
    387       1.2236      2.00000
    388       1.2280      2.00000
    389       1.2470      2.00000
    390       1.2566      2.00000
    391       1.2660      2.00000
    392       1.2745      2.00000
    393       1.2847      2.00000
    394       1.2990      2.00000
    395       1.3157      2.00000
    396       1.3292      2.00000
    397       1.3443      2.00000
    398       1.3479      2.00000
    399       1.3502      2.00000
    400       1.3629      2.00000
    401       1.3716      2.00000
    402       1.3915      2.00000
    403       1.4040      2.00000
    404       1.4076      2.00000
    405       1.4375      2.00000
    406       1.4411      2.00000
    407       1.4585      2.00000
    408       1.4718      2.00000
    409       1.4817      2.00000
    410       1.4932      2.00000
    411       1.5033      2.00000
    412       1.5176      2.00000
    413       1.5377      2.00000
    414       1.5490      2.00000
    415       1.5541      2.00000
    416       1.5638      2.00000
    417       1.5779      2.00000
    418       1.5817      2.00000
    419       1.5948      2.00000
    420       1.6095      2.00000
    421       1.6121      2.00000
    422       1.6261      2.00000
    423       1.6372      2.00000
    424       1.6524      2.00000
    425       1.6749      2.00000
    426       1.7311      2.00000
    427       1.7582      2.00000
    428       1.7728      2.00000
    429       1.7945      2.00000
    430       1.8020      2.00000
    431       1.8088      2.00000
    432       1.8211      2.00000
    433       7.6900      0.00000
    434       8.1003      0.00000
    435       8.1372      0.00000
    436       8.2093      0.00000
    437       8.2762      0.00000
    438       8.4199      0.00000
    439       8.4342      0.00000
    440       8.4489      0.00000
    441       8.4759      0.00000
    442       8.4885      0.00000
    443       8.5075      0.00000
    444       8.5512      0.00000
    445       8.5605      0.00000
    446       8.6070      0.00000
    447       8.6155      0.00000
    448       8.6490      0.00000
    449       8.6930      0.00000
    450       8.7549      0.00000
    451       8.7727      0.00000
    452       8.7959      0.00000
    453       8.8051      0.00000
    454       8.8315      0.00000
    455       8.8606      0.00000
    456       8.8799      0.00000
    457       8.8916      0.00000
    458       8.9122      0.00000
    459       8.9227      0.00000
    460       8.9280      0.00000
    461       8.9600      0.00000
    462       8.9672      0.00000
    463       8.9919      0.00000
    464       9.0028      0.00000
    465       9.0292      0.00000
    466       9.0552      0.00000
    467       9.0687      0.00000
    468       9.0800      0.00000
    469       9.1253      0.00000
    470       9.1326      0.00000
    471       9.1450      0.00000
    472       9.1540      0.00000
    473       9.1771      0.00000
    474       9.1853      0.00000
    475       9.2057      0.00000
    476       9.2342      0.00000
    477       9.2387      0.00000
    478       9.2528      0.00000
    479       9.2553      0.00000
    480       9.2781      0.00000
    481       9.3070      0.00000
    482       9.3245      0.00000
    483       9.3272      0.00000
    484       9.3366      0.00000
    485       9.3387      0.00000
    486       9.3515      0.00000
    487       9.3577      0.00000
    488       9.3808      0.00000
    489       9.3948      0.00000
    490       9.4001      0.00000
    491       9.4010      0.00000
    492       9.4212      0.00000
    493       9.4249      0.00000
    494       9.4287      0.00000
    495       9.4442      0.00000
    496       9.4540      0.00000
    497       9.4601      0.00000
    498       9.4740      0.00000
    499       9.4814      0.00000
    500       9.4937      0.00000
    501       9.5014      0.00000
    502       9.5035      0.00000
    503       9.5126      0.00000
    504       9.5396      0.00000
    505       9.5649      0.00000
    506       9.5740      0.00000
    507       9.5861      0.00000
    508       9.6148      0.00000
    509       9.6320      0.00000
    510       9.6495      0.00000
    511       9.6768      0.00000
    512       9.6849      0.00000
    513       9.7152      0.00000
    514       9.7292      0.00000
    515       9.7354      0.00000
    516       9.7570      0.00000
    517       9.7618      0.00000
    518       9.7791      0.00000
    519       9.8100      0.00000
    520       9.8201      0.00000
    521       9.8394      0.00000
    522       9.8757      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.025   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.353
 -0.025   0.033  10.299  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.381  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.071   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.071   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.36293-16860.40474-15887.55159    27.94137    45.39943   -32.79186
  Hartree  5633.32340  5601.62016  6050.24203    13.37584    26.50385    -5.64993
  E(xc)   -4053.00318 -4053.25896 -4048.65690     0.09988     0.02406    -0.24782
  Local   -2089.92460 -2007.60852 -3352.40182   -39.66755   -71.66656    24.11129
  n-local -2179.85264 -2181.04935 -2195.76422    -0.15839     0.58987     1.00351
  augment  1163.48494  1164.38296  1164.61813    -0.03048    -0.09535     0.82476
  Kinetic 15117.81146 15133.91849 15064.73965    -0.87901    -0.95676    12.25481
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.56243   -43.43885   -45.81360     0.68166    -0.20146    -0.49524
  in kB     -46.51002   -42.47768   -44.79988     0.66658    -0.19701    -0.48428
  external pressure =      -44.60 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
 -----------------------------------------------------------------------------------------------
   0.968E+02 0.545E+01 0.102E+03   -.116E+03 0.282E+01 -.128E+03   0.190E+02 -.827E+01 0.264E+02   0.219E-03 0.466E-03 0.711E-03
   0.811E+02 -.271E+01 0.950E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.542E-04 -.274E-03 0.775E-03
   0.929E+02 0.519E+01 0.107E+03   -.111E+03 0.398E+01 -.134E+03   0.178E+02 -.918E+01 0.268E+02   -.158E-03 -.321E-03 -.193E-03
   -.797E+02 0.446E+01 -.108E+03   0.978E+02 -.136E+02 0.134E+03   -.181E+02 0.913E+01 -.258E+02   -.722E-03 -.536E-04 -.449E-03
   -.855E+02 0.228E+01 -.956E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.250E-03 0.308E-03 -.551E-03
   -.896E+02 -.306E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.598E-04 0.185E-05 -.309E-03
   -.520E+02 0.791E+02 0.102E+03   0.527E+02 -.986E+02 -.129E+03   -.659E+00 0.196E+02 0.270E+02   -.381E-03 0.253E-03 0.358E-03
   -.398E+02 0.701E+02 0.906E+02   0.385E+02 -.886E+02 -.119E+03   0.135E+01 0.185E+02 0.281E+02   -.532E-03 0.255E-03 0.659E-03
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.476E+00 0.194E+02 0.272E+02   0.163E-04 0.519E-04 -.433E-03
   0.407E+02 -.713E+02 -.110E+03   -.398E+02 0.898E+02 0.138E+03   -.898E+00 -.185E+02 -.282E+02   -.108E-03 -.384E-03 -.174E-04
   0.407E+02 -.726E+02 -.953E+02   -.388E+02 0.913E+02 0.123E+03   -.189E+01 -.186E+02 -.279E+02   -.225E-03 -.206E-03 -.584E-03
   0.442E+02 -.746E+02 -.101E+03   -.434E+02 0.938E+02 0.129E+03   -.852E+00 -.192E+02 -.276E+02   0.343E-03 -.405E-03 0.147E-04
   -.432E+02 -.882E+02 0.102E+03   0.605E+02 0.989E+02 -.128E+03   -.172E+02 -.107E+02 0.267E+02   0.724E-04 0.208E-04 -.626E-03
   -.423E+02 -.703E+02 0.871E+02   0.598E+02 0.780E+02 -.115E+03   -.175E+02 -.768E+01 0.275E+02   -.157E-03 -.431E-03 0.646E-03
   -.419E+02 -.825E+02 0.109E+03   0.587E+02 0.927E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   0.102E-03 -.377E-03 -.178E-03
   0.412E+02 0.768E+02 -.110E+03   -.585E+02 -.859E+02 0.138E+03   0.172E+02 0.913E+01 -.278E+02   0.623E-05 0.302E-03 0.713E-03
   0.445E+02 0.720E+02 -.954E+02   -.620E+02 -.795E+02 0.123E+03   0.175E+02 0.757E+01 -.277E+02   0.132E-03 0.217E-03 -.818E-03
   0.432E+02 0.779E+02 -.101E+03   -.606E+02 -.867E+02 0.128E+03   0.174E+02 0.879E+01 -.274E+02   0.512E-03 0.455E-04 0.981E-04
   -.869E+02 -.141E+01 0.977E+02   0.102E+03 -.960E+01 -.125E+03   -.152E+02 0.110E+02 0.275E+02   -.135E-03 -.195E-03 0.780E-03
   -.100E+03 -.895E+01 0.103E+03   0.118E+03 -.166E+00 -.129E+03   -.176E+02 0.912E+01 0.268E+02   -.331E-03 0.651E-03 -.215E-03
   -.922E+02 -.513E+01 0.104E+03   0.109E+03 -.456E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   -.742E-04 0.164E-03 0.630E-04
   0.835E+02 0.195E+01 -.107E+03   -.987E+02 0.872E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   0.231E-03 0.472E-03 -.119E-03
   0.983E+02 0.966E+01 -.108E+03   -.115E+03 0.161E+00 0.135E+03   0.167E+02 -.982E+01 -.272E+02   -.997E-04 -.844E-05 -.222E-03
   0.884E+02 0.249E+01 -.993E+02   -.105E+03 0.806E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   0.187E-03 -.192E-03 -.289E-03
   0.441E+02 -.832E+02 0.102E+03   -.457E+02 0.104E+03 -.129E+03   0.162E+01 -.207E+02 0.266E+02   0.825E-04 -.297E-03 0.519E-03
   0.586E+02 -.883E+02 0.995E+02   -.601E+02 0.109E+03 -.126E+03   0.152E+01 -.206E+02 0.261E+02   -.353E-03 0.304E-03 -.157E-03
   0.504E+02 -.811E+02 0.104E+03   -.511E+02 0.101E+03 -.130E+03   0.682E+00 -.202E+02 0.268E+02   0.332E-04 -.312E-03 0.172E-03
   -.438E+02 0.774E+02 -.969E+02   0.425E+02 -.973E+02 0.124E+03   0.135E+01 0.199E+02 -.269E+02   0.102E-03 0.222E-03 0.223E-03
   -.569E+02 0.865E+02 -.108E+03   0.588E+02 -.107E+03 0.135E+03   -.187E+01 0.207E+02 -.263E+02   -.385E-03 -.305E-03 -.547E-04
   -.457E+02 0.780E+02 -.976E+02   0.450E+02 -.979E+02 0.125E+03   0.699E+00 0.198E+02 -.270E+02   -.222E-03 0.764E-05 -.298E-03
   0.396E+02 0.833E+02 0.102E+03   -.559E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.311E-04 -.902E-04 0.413E-03
   0.462E+02 0.925E+02 0.100E+03   -.629E+02 -.104E+03 -.127E+03   0.167E+02 0.118E+02 0.263E+02   0.184E-03 0.599E-04 0.559E-03
   0.422E+02 0.832E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.270E+02   0.142E-03 -.151E-03 -.291E-04
   -.417E+02 -.756E+02 -.915E+02   0.591E+02 0.843E+02 0.118E+03   -.174E+02 -.861E+01 -.267E+02   -.108E-03 0.404E-03 0.132E-02
   -.444E+02 -.907E+02 -.110E+03   0.608E+02 0.103E+03 0.136E+03   -.164E+02 -.121E+02 -.265E+02   0.315E-03 -.410E-03 0.553E-04
   -.431E+02 -.777E+02 -.978E+02   0.604E+02 0.870E+02 0.125E+03   -.173E+02 -.931E+01 -.272E+02   -.189E-04 -.254E-03 -.612E-03
   -.652E+02 -.280E+02 -.731E+01   0.913E+02 0.473E+02 0.832E+01   -.261E+02 -.194E+02 -.101E+01   -.352E-03 -.210E-03 0.368E-03
   -.637E+02 -.233E+02 -.119E+02   0.890E+02 0.426E+02 0.122E+02   -.253E+02 -.193E+02 -.274E+00   0.815E-03 0.158E-03 0.569E-04
   -.631E+02 -.259E+02 0.284E+01   0.888E+02 0.455E+02 -.261E+01   -.257E+02 -.196E+02 -.233E+00   0.859E-05 -.217E-03 -.361E-03
   0.550E+02 0.349E+02 -.221E+01   -.801E+02 -.555E+02 0.202E+01   0.251E+02 0.206E+02 0.188E+00   -.237E-04 -.146E-03 0.432E-03
   0.653E+02 0.229E+02 0.822E+01   -.911E+02 -.419E+02 -.832E+01   0.258E+02 0.190E+02 0.101E+00   -.270E-03 0.242E-03 -.338E-03
   0.630E+02 0.243E+02 0.646E+01   -.886E+02 -.436E+02 -.689E+01   0.256E+02 0.193E+02 0.433E+00   0.871E-03 0.147E-03 -.801E-04
   0.538E+02 -.417E+02 0.383E+01   -.835E+02 0.545E+02 -.382E+01   0.296E+02 -.128E+02 -.497E-02   0.282E-03 0.446E-04 0.323E-03
   0.550E+02 -.467E+02 -.202E+01   -.842E+02 0.594E+02 0.104E+01   0.293E+02 -.127E+02 0.987E+00   -.178E-03 0.792E-04 -.170E-03
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 -----------------------------------------------------------------------------------------------
   0.157E+02 -.666E-01 -.901E+02   -.411E-13 0.427E-14 0.853E-13   -.157E+02 0.582E-01 0.901E+02   0.105E-02 -.149E-02 0.137E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75532      0.63111      0.49375         0.001252      0.002957      0.004852
      2.91314      0.73926      7.34856         0.002208     -0.007794      0.002094
      2.82863      0.67002     14.28060        -0.003445     -0.006344      0.003115
      2.06117      7.63587      6.32650        -0.004259      0.000265     -0.011591
      1.86090      7.53421     13.32650         0.000784      0.000982      0.000531
      1.90541      7.56167     20.21455        -0.000306     -0.000145     -0.004212
      7.54017      2.14273      0.44245        -0.001875      0.002792      0.002655
      7.46419      2.21270      7.30710        -0.002517     -0.002152     -0.002167
      7.53888      2.13628     14.26615         0.000299      0.001461      0.002046
     -2.69974      6.10423      6.42200        -0.001457     -0.002237     -0.001912
     -2.64947      6.06909     13.33844         0.004333     -0.001069     -0.005355
     -2.69914      6.10913     20.22752         0.002997     -0.003144      0.000562
      3.95604      5.44841      0.42193        -0.002169     -0.002670     -0.006522
      3.95871      5.33233      7.29653         0.004907     -0.000970      0.002564
      3.95368      5.45451     14.25892        -0.000984     -0.001168      0.001099
      0.83626      2.88617      6.42894        -0.002174     -0.000552      0.005768
      0.83215      2.94597     13.34939        -0.000503      0.005759     -0.003079
      0.81281      2.87343     20.23581         0.003673      0.002008     -0.003506
      1.82650      7.52956      3.83512        -0.008229     -0.003053      0.004567
      1.95254      7.59378     10.82661        -0.003508      0.001066     -0.002264
      1.90552      7.57255     17.71220         0.001648      0.000705     -0.001448
      2.95081      0.72988      2.99398         0.006037     -0.001673     -0.005333
      2.90436      0.71610      9.85403        -0.001913      0.000619     -0.002739
      2.91976      0.72679     16.78230         0.002592     -0.002676     -0.001823
     -2.81503      6.21574      3.92570         0.003317     -0.003921     -0.001759
     -2.80039      6.19041     10.84558        -0.000615      0.003119     -0.000877
     -2.76690      6.16978     17.72540         0.001562      0.000741      0.003291
      7.46029      2.15028      2.94164         0.003165     -0.002129     -0.001604
      7.60746      2.07058      9.80727        -0.002122     -0.000069     -0.002770
      7.49282      2.13244     16.76866        -0.001960      0.001663     -0.002804
      0.85203      2.76499      3.93008        -0.001498      0.001115     -0.002715
      0.84597      2.74296     10.85788         0.000754     -0.001224      0.005933
      0.83645      2.78614     17.73455         0.003825     -0.001950     -0.001463
      3.94793      5.35553      2.91875         0.003336      0.005068      0.000362
      3.93982      5.55747      9.79037        -0.000682     -0.000920      0.001955
      3.95050      5.41729     16.76207        -0.002309     -0.002350     -0.007104
     -0.83858      4.03256      1.72020         0.001212      0.000465      0.002656
     -0.84409      4.04207      8.61357         0.005444      0.003118     -0.000884
     -0.84768      4.03459     15.53350         0.004061     -0.000575      0.000411
      5.63915      4.24188      5.12757         0.003083      0.002864      0.000898
      5.62108      4.24280     12.05173         0.007330      0.008613     -0.002087
      5.62786      4.24282     18.95153         0.007469      0.006223      0.001391
      1.71305      5.50326      1.66170        -0.003471      0.002990      0.000714
      1.71467      5.54326      8.54367        -0.001806      0.000866     -0.000017
      1.71262      5.51476     15.50598        -0.003445      0.002931     -0.002056
      3.08795      2.79010      5.17343        -0.001859     -0.000152      0.003929
      3.07544      2.74278     12.09916        -0.009745      0.004592     -0.001355
      3.06378      2.73552     18.99466        -0.004152     -0.000760      0.002869
     -0.85863      6.98942      1.71104        -0.000798     -0.000188      0.001462
     -0.87628      6.99002      8.59567         0.002811      0.001746      0.002773
     -0.85129      6.99188     15.52371         0.002554     -0.004607     -0.002313
      5.67419      1.29399      5.11848         0.001482     -0.010210      0.001046
      5.65909      1.28171     12.07103        -0.001087     -0.008623     -0.000295
      5.64294      1.28082     18.96810         0.004096     -0.006449      0.000656
      5.00238      1.03617      1.59365         0.003896      0.001763     -0.002108
      5.06878      1.00462      8.60767        -0.005834     -0.003731     -0.004719
      5.02734      1.03351     15.46704        -0.008619     -0.002137     -0.000967
     -0.21939      7.26736      5.25385        -0.003609     -0.007063      0.004974
     -0.25041      7.24990     12.00759         0.005095      0.003923      0.003668
     -0.25053      7.24398     18.96887         0.003507     -0.002670     -0.000409
      6.15147      3.85637      1.66152         0.008174     -0.005795      0.002060
      6.15377      3.82344      8.70674        -0.000519      0.003820      0.000759
      6.14869      3.83189     15.50741        -0.000934      0.001059      0.002133
     -1.36162      4.48741      5.05557        -0.003419      0.004563      0.001418
     -1.37017      4.42370     11.95424         0.006359     -0.001642     -0.000866
     -1.36855      4.43984     18.91655        -0.000143      0.005481     -0.000827
      3.14844      3.37867      1.61862        -0.002153      0.000603      0.003811
      3.15479      3.41835      8.69134        -0.003055      0.002191     -0.001067
      3.16668      3.40284     15.49163         0.000846      0.003204      0.001489
      1.60088      4.86950      5.10651        -0.001599     -0.004676      0.000406
      1.64434      4.86939     11.96987        -0.003277     -0.002820      0.000599
      1.62232      4.85881     18.93795        -0.001580      0.000288     -0.001060
      4.74865      8.26801      1.96839         0.003257      0.000212     -0.002579
      0.05777      0.00042      8.32797        -0.001705      0.002768      0.006872
      0.00463     -0.00068     15.73558         0.001279      0.000512     -0.001975
      4.67902      8.26679      5.28587         0.010649     -0.003123     -0.011936
      0.00979      0.00245     12.43811        -0.003130     -0.001460     -0.004554
      4.77428      8.27046     19.19010        -0.002428      0.001311      0.003253
      1.17526      2.05992      1.69396         0.001924     -0.000251     -0.000414
      1.20454      2.06220      8.63987        -0.001460      0.000551     -0.002019
      1.20382      2.07795     15.50805        -0.001457     -0.000281      0.003661
      3.60985      6.05993      5.07905        -0.000428     -0.001089     -0.005751
      3.60480      6.23151     12.03949         0.001513     -0.004378      0.003074
      3.57700      6.19838     18.94284         0.000495      0.001103      0.001282
      7.14498      0.01184      1.66591         0.003736      0.000429     -0.003076
      2.45929      8.26202      8.61144        -0.002017      0.002939     -0.002047
      2.38013      8.27056     15.49760         0.002600      0.003753      0.001630
      2.34796      0.00907      5.18042        -0.000564     -0.000994     -0.003467
     -2.40684      8.27201     12.05592        -0.002981     -0.001667      0.003233
      2.39178      0.00249     18.96663        -0.003529      0.002907      0.000486
     -3.59011      6.22158      1.67571         0.002190      0.000350     -0.003119
     -3.57874      6.20155      8.62461        -0.003123      0.002659      0.001495
     -3.57059      6.19494     15.49953        -0.000830      0.001577      0.002518
     -1.20900      2.15717      5.10649         0.003239      0.001634     -0.004404
     -1.16734      2.04767     12.05079        -0.003217     -0.000988      0.000670
     -1.19611      2.07576     18.95356         0.000897      0.000119      0.000998
     -0.03486      5.48037      6.87678        -0.001089      0.003019     -0.002733
     -0.00585      5.49900     13.77340         0.002360      0.001041      0.002537
     -0.01542      5.49611     20.69644        -0.001897     -0.000220     -0.002356
      4.80861      2.76314      6.88182         0.001532      0.005871     -0.001931
      4.79739      2.77269     13.77424         0.001171      0.000833      0.004218
      4.80205      2.78803     20.66124         0.003006     -0.006525     -0.000944
      4.76722      2.72772      3.40246        -0.001610      0.008817     -0.001086
      4.75973      2.71117     10.36282        -0.002783     -0.004686      0.001788
      4.76609      2.74153     17.23856         0.000409      0.000413      0.002800
      0.05000      5.58803      3.39841         0.003377      0.008622     -0.000396
      0.02366      5.54146     10.29125         0.004671     -0.001529      0.002881
      0.01705      5.52930     17.21709        -0.000870      0.003088      0.005612
      3.65763      0.24599      1.69679        -0.006151     -0.001351      0.008033
      3.69774      0.25413      8.59872        -0.003015      0.003492     -0.004028
      3.67595      0.24847     15.51227         0.001808      0.010923     -0.001488
      1.13659      8.03530      5.13488         0.017090      0.008016      0.006723
      1.10811      8.01963     12.06049        -0.009066      0.003476     -0.006595
      1.10470      8.02155     18.96742        -0.000520      0.007668      0.006778
      7.50037      3.06969      1.69037        -0.006531      0.003307      0.000687
      7.51146      3.05544      8.61052        -0.004070     -0.003454      0.006469
      7.50481      3.05479     15.51991        -0.001930     -0.011123     -0.004743
     -2.72894      5.24158      5.13139         0.000415     -0.004299      0.005684
     -2.71719      5.20891     12.04741        -0.014566      0.001316      0.003735
     -2.72169      5.22107     18.95441        -0.002318     -0.008079     -0.000647
      3.15436      4.93923      1.65111         0.004798     -0.003297     -0.001206
      3.15972      4.97619      8.58040         0.002026     -0.007816      0.005686
      3.16125      4.96606     15.50381         0.008975     -0.003448     -0.000433
      1.62776      3.30617      5.16151         0.004524      0.007569      0.002673
      1.63334      3.31110     12.07012         0.007305     -0.003955     -0.002635
      1.61782      3.29651     18.97680         0.006282     -0.003785      0.004862
      3.95666      8.19820      5.94874        -0.014188     -0.002648      0.002060
      0.00114     -0.00156     13.41636        -0.000712     -0.000239     -0.004379
      4.76058      8.26983     20.16823         0.001351      0.001176      0.002943
      4.69862      8.26271      2.94903        -0.000604     -0.001692      0.001122
      0.21279      0.01805      7.35848        -0.011828     -0.000267     -0.010882
      4.77716      8.27045     16.71406        -0.002740     -0.000140     -0.002076
 -----------------------------------------------------------------------------------
    total drift:                                0.006882     -0.009969      0.002250


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61367481 eV

  energy  without entropy=     -934.61367481  energy(sigma->0) =     -934.61367481
 
 d Force = 0.9254220E-04[ 0.777E-04, 0.107E-03]  d Energy = 0.9523155E-04-0.269E-05
 d Force =-0.1573992E+00[-0.158E+00,-0.157E+00]  d Ewald  =-0.1573986E+00-0.578E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.56243      0.68166     -0.49524
      0.68166    -43.43885     -0.20146
     -0.49524     -0.20146    -45.81360
  FORCES: max atom, RMS     0.020038    0.006903
  FORCE total and by dimension    0.079306    0.017090
  Stress total and by dimension   79.053810   47.562428
 Conjugate gradient step on ions:
 trial-energy change:   -0.000095  1 .order   -0.000093   -0.000107   -0.000078
  (g-gl).g = 0.224E-03      g.g   = 0.219E-03  gl.gl    = 0.161E-03
 g(Force)  = 0.219E-03   g(Stress)= 0.000E+00 ortho     =-0.139E-05
 gamma     =   1.39462
 trial     =   0.49346
 opt step  =   1.78792  (harmonic =   1.78792) maximal distance =0.00095217
 next E    =  -934.613774   (d E  =  -0.00019)


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


    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   :      61351.88 KBytes
  max/ min on nodes  :       5748.41       4787.27

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.12: real time    9.17


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


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

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.2004772E-03  (-0.1466754E-01)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8614907 magnetization 

 Broyden mixing:
  rms(total) = 0.98410E-02    rms(broyden)= 0.97942E-02
  rms(prec ) = 0.99991E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43599215
  -Hartree energ DENC   =    -17285.44789012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60934708
  PAW double counting   =    101736.27256055  -101732.53694793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.72195448
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61347467 eV

  energy without entropy =     -934.61347467  energy(sigma->0) =     -934.61347467


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




----------------------------------------- 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    0.73: 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) :-0.3511391E-03  (-0.4130341E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8613498 magnetization 

 Broyden mixing:
  rms(total) = 0.37925E-02    rms(broyden)= 0.37778E-02
  rms(prec ) = 0.39769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0018
  1.0018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43599215
  -Hartree energ DENC   =    -17285.50762407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61336414
  PAW double counting   =    101745.90827630  -101742.17363354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.66561887
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61382581 eV

  energy without entropy =     -934.61382581  energy(sigma->0) =     -934.61382581


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




----------------------------------------- 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5180
 total energy-change (2. order) : 0.3615639E-04  (-0.1265223E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8614002 magnetization 

 Broyden mixing:
  rms(total) = 0.22895E-02    rms(broyden)= 0.22875E-02
  rms(prec ) = 0.24079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6191
  1.0432  2.1950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43599215
  -Hartree energ DENC   =    -17285.52707771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61417900
  PAW double counting   =    101747.92672132  -101744.19361231
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64541018
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61378966 eV

  energy without entropy =     -934.61378966  energy(sigma->0) =     -934.61378966


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




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

 eigenvalue-minimisations  :  4196
 total energy-change (2. order) : 0.5904745E-05  (-0.8616549E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8615972 magnetization 

 Broyden mixing:
  rms(total) = 0.72676E-03    rms(broyden)= 0.72553E-03
  rms(prec ) = 0.77160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3512
  2.1621  0.9458  0.9458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43599215
  -Hartree energ DENC   =    -17285.53141440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61389903
  PAW double counting   =    101750.71220005  -101746.98106790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.63881076
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61378375 eV

  energy without entropy =     -934.61378375  energy(sigma->0) =     -934.61378375


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




----------------------------------------- Iteration   18(   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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) : 0.2310611E-05  (-0.5118981E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8615832 magnetization 

 Broyden mixing:
  rms(total) = 0.36173E-03    rms(broyden)= 0.36160E-03
  rms(prec ) = 0.38305E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4082
  2.2377  0.9044  1.2454  1.2454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43599215
  -Hartree energ DENC   =    -17285.53242333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61407136
  PAW double counting   =    101751.06559191  -101747.33461537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.63781624
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61378144 eV

  energy without entropy =     -934.61378144  energy(sigma->0) =     -934.61378144


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




----------------------------------------- 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    0.60: real time    0.60
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3154
 total energy-change (2. order) : 0.1082517E-06  (-0.3636883E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8615832 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.43599215
  -Hartree energ DENC   =    -17285.53172717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61415830
  PAW double counting   =    101751.61754348  -101747.88679610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.63837007
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61378133 eV

  energy without entropy =     -934.61378133  energy(sigma->0) =     -934.61378133


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




 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 -71.4915       2 -71.4938       3 -71.4745       4 -71.5802       5 -71.4681
       6 -71.4733       7 -71.5175       8 -71.4739       9 -71.4821      10 -71.5395
      11 -71.4607      12 -71.4641      13 -71.5338      14 -71.4806      15 -71.4823
      16 -71.5198      17 -71.4809      18 -71.4650      19 -71.4999      20 -71.5134
      21 -71.5092      22 -71.4791      23 -71.5014      24 -71.4600      25 -71.5705
      26 -71.5030      27 -71.4915      28 -71.5067      29 -71.5065      30 -71.4634
      31 -71.5439      32 -71.5043      33 -71.4848      34 -71.5403      35 -71.4799
      36 -71.4554      37 -71.7130      38 -71.7446      39 -71.6903      40 -71.7801
      41 -71.7220      42 -71.7221      43 -71.7342      44 -71.7398      45 -71.6908
      46 -71.7499      47 -71.7337      48 -71.7185      49 -71.7310      50 -71.7348
      51 -71.6891      52 -71.6889      53 -71.7442      54 -71.7234      55 -71.7108
      56 -71.7057      57 -71.6852      58 -71.6879      59 -71.7023      60 -71.7023
      61 -71.7033      62 -71.7047      63 -71.6871      64 -71.8133      65 -71.6891
      66 -71.6984      67 -71.7025      68 -71.6984      69 -71.6857      70 -71.7739
      71 -71.7001      72 -71.6948      73 -71.1024      74 -71.0161      75 -71.1887
      76 -71.2649      77 -71.0833      78 -71.1983      79 -44.6192      80 -44.5839
      81 -44.6009      82 -44.7270      83 -44.6153      84 -44.5927      85 -44.5965
      86 -44.6694      87 -44.6082      88 -44.8480      89 -44.6051      90 -44.6094
      91 -44.6381      92 -44.5576      93 -44.5979      94 -44.6363      95 -44.6061
      96 -44.5939      97 -44.8624      98 -44.9369      99 -44.9093     100 -44.9417
     101 -44.8032     102 -44.7983     103 -44.9221     104 -44.8726     105 -44.8854
     106 -44.8405     107 -44.8679     108 -44.8139     109 -86.5534     110 -86.5573
     111 -86.5235     112 -86.5707     113 -86.5514     114 -86.5481     115 -86.5527
     116 -86.5546     117 -86.5267     118 -86.6183     119 -86.5413     120 -86.5397
     121 -86.5696     122 -86.5487     123 -86.5244     124 -86.5887     125 -86.5490
     126 -86.5392     127 -36.0947     128 -35.7474     129 -35.9377     130 -35.6717
     131 -35.6346     132 -35.9111
 
 
 
 E-fermi :   2.0602     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0523      2.00000
      2     -36.0446      2.00000
      3     -36.0310      2.00000
      4     -36.0224      2.00000
      5     -36.0002      2.00000
      6     -35.9939      2.00000
      7     -35.9928      2.00000
      8     -35.9782      2.00000
      9     -35.9594      2.00000
     10     -35.9578      2.00000
     11     -35.9331      2.00000
     12     -35.9238      2.00000
     13     -35.9212      2.00000
     14     -35.8560      2.00000
     15     -35.7889      2.00000
     16     -35.7683      2.00000
     17     -35.7606      2.00000
     18     -35.7424      2.00000
     19     -35.7374      2.00000
     20     -35.7337      2.00000
     21     -35.7328      2.00000
     22     -35.7294      2.00000
     23     -35.7271      2.00000
     24     -35.7252      2.00000
     25     -35.7232      2.00000
     26     -35.7221      2.00000
     27     -35.7200      2.00000
     28     -35.7184      2.00000
     29     -35.7092      2.00000
     30     -35.6844      2.00000
     31     -18.3416      2.00000
     32     -18.3078      2.00000
     33     -18.3044      2.00000
     34     -18.2970      2.00000
     35     -18.2703      2.00000
     36     -18.2611      2.00000
     37     -18.2524      2.00000
     38     -18.2515      2.00000
     39     -18.2425      2.00000
     40     -18.2254      2.00000
     41     -18.2191      2.00000
     42     -18.1778      2.00000
     43     -18.1681      2.00000
     44     -18.1594      2.00000
     45     -18.1553      2.00000
     46     -18.1421      2.00000
     47     -18.0724      2.00000
     48     -18.0648      2.00000
     49     -17.5669      2.00000
     50     -17.4492      2.00000
     51     -17.4480      2.00000
     52     -17.3311      2.00000
     53     -17.2931      2.00000
     54     -17.2710      2.00000
     55     -17.2569      2.00000
     56     -17.2523      2.00000
     57     -17.2392      2.00000
     58     -17.2328      2.00000
     59     -17.2247      2.00000
     60     -17.2241      2.00000
     61     -17.2186      2.00000
     62     -17.2019      2.00000
     63     -17.1916      2.00000
     64     -17.1841      2.00000
     65     -17.1816      2.00000
     66     -17.1627      2.00000
     67     -17.1594      2.00000
     68     -17.1523      2.00000
     69     -17.1306      2.00000
     70     -17.1240      2.00000
     71     -17.1157      2.00000
     72     -17.1098      2.00000
     73     -17.0983      2.00000
     74     -17.0907      2.00000
     75     -17.0840      2.00000
     76     -17.0798      2.00000
     77     -17.0756      2.00000
     78     -17.0735      2.00000
     79     -17.0680      2.00000
     80     -17.0560      2.00000
     81     -17.0554      2.00000
     82     -17.0515      2.00000
     83     -17.0441      2.00000
     84     -17.0398      2.00000
     85     -17.0361      2.00000
     86     -17.0324      2.00000
     87     -17.0247      2.00000
     88     -17.0046      2.00000
     89     -16.9970      2.00000
     90     -16.9843      2.00000
     91     -16.9766      2.00000
     92     -16.9636      2.00000
     93     -16.9603      2.00000
     94     -16.9542      2.00000
     95     -16.9359      2.00000
     96     -16.9155      2.00000
     97     -16.9003      2.00000
     98     -16.8971      2.00000
     99     -16.8952      2.00000
    100     -16.8904      2.00000
    101     -16.8867      2.00000
    102     -16.8840      2.00000
    103     -16.8788      2.00000
    104     -16.8760      2.00000
    105     -16.8701      2.00000
    106     -16.8698      2.00000
    107     -16.8643      2.00000
    108     -16.8599      2.00000
    109     -16.8554      2.00000
    110     -16.8533      2.00000
    111     -16.8466      2.00000
    112     -16.8381      2.00000
    113     -16.8356      2.00000
    114     -16.8330      2.00000
    115     -16.8231      2.00000
    116     -16.8089      2.00000
    117     -16.8013      2.00000
    118     -16.7973      2.00000
    119     -16.7918      2.00000
    120     -16.7838      2.00000
    121     -16.7743      2.00000
    122     -16.7438      2.00000
    123     -16.7314      2.00000
    124     -16.7060      2.00000
    125     -16.6953      2.00000
    126     -16.6923      2.00000
    127     -16.6867      2.00000
    128     -16.6840      2.00000
    129     -16.6830      2.00000
    130     -16.6747      2.00000
    131     -16.6436      2.00000
    132     -16.6406      2.00000
    133     -16.6374      2.00000
    134     -16.6270      2.00000
    135     -16.6107      2.00000
    136     -16.6025      2.00000
    137     -16.5977      2.00000
    138     -16.5954      2.00000
    139     -15.5907      2.00000
    140     -15.4559      2.00000
    141     -15.4449      2.00000
    142     -15.4400      2.00000
    143     -15.4238      2.00000
    144     -15.3934      2.00000
    145     -15.3837      2.00000
    146     -15.3820      2.00000
    147     -15.3761      2.00000
    148     -15.3724      2.00000
    149     -15.3629      2.00000
    150     -15.3465      2.00000
    151     -15.3259      2.00000
    152     -15.3229      2.00000
    153     -15.3130      2.00000
    154     -15.3061      2.00000
    155     -15.2771      2.00000
    156     -15.2542      2.00000
    157     -15.2439      2.00000
    158     -15.2331      2.00000
    159     -15.2304      2.00000
    160     -15.2253      2.00000
    161     -15.2074      2.00000
    162     -15.2063      2.00000
    163     -15.2021      2.00000
    164     -15.1976      2.00000
    165     -15.1897      2.00000
    166     -15.1860      2.00000
    167     -15.1850      2.00000
    168     -15.1743      2.00000
    169     -15.1716      2.00000
    170     -15.1694      2.00000
    171     -15.1646      2.00000
    172     -15.1567      2.00000
    173     -15.1448      2.00000
    174     -15.1424      2.00000
    175     -15.1305      2.00000
    176     -15.1023      2.00000
    177     -15.0966      2.00000
    178     -15.0918      2.00000
    179     -15.0886      2.00000
    180     -15.0850      2.00000
    181     -15.0812      2.00000
    182     -15.0577      2.00000
    183     -15.0548      2.00000
    184     -15.0499      2.00000
    185     -15.0426      2.00000
    186     -15.0373      2.00000
    187     -15.0328      2.00000
    188     -15.0148      2.00000
    189     -15.0092      2.00000
    190     -14.9561      2.00000
    191     -14.9487      2.00000
    192     -14.9347      2.00000
    193     -14.9072      2.00000
    194     -14.7998      2.00000
    195     -14.7475      2.00000
    196     -14.6579      2.00000
    197     -14.6505      2.00000
    198     -14.5328      2.00000
    199      -5.3333      2.00000
    200      -5.1878      2.00000
    201      -5.1793      2.00000
    202      -5.0071      2.00000
    203      -5.0045      2.00000
    204      -4.9388      2.00000
    205      -4.9318      2.00000
    206      -4.9228      2.00000
    207      -4.9113      2.00000
    208      -4.9054      2.00000
    209      -4.8965      2.00000
    210      -4.8590      2.00000
    211      -4.8484      2.00000
    212      -4.8304      2.00000
    213      -4.8291      2.00000
    214      -4.8259      2.00000
    215      -4.8119      2.00000
    216      -4.8089      2.00000
    217      -3.2021      2.00000
    218      -3.1362      2.00000
    219      -3.0851      2.00000
    220      -3.0738      2.00000
    221      -3.0373      2.00000
    222      -3.0264      2.00000
    223      -3.0250      2.00000
    224      -3.0196      2.00000
    225      -3.0108      2.00000
    226      -2.9972      2.00000
    227      -2.9931      2.00000
    228      -2.9871      2.00000
    229      -2.9813      2.00000
    230      -2.9769      2.00000
    231      -2.9604      2.00000
    232      -2.9340      2.00000
    233      -2.9284      2.00000
    234      -2.9256      2.00000
    235      -2.8689      2.00000
    236      -2.8607      2.00000
    237      -2.7988      2.00000
    238      -2.7848      2.00000
    239      -2.7770      2.00000
    240      -2.7565      2.00000
    241      -2.7499      2.00000
    242      -2.7263      2.00000
    243      -2.7013      2.00000
    244      -2.6575      2.00000
    245      -2.6540      2.00000
    246      -2.6428      2.00000
    247      -2.6399      2.00000
    248      -2.6270      2.00000
    249      -2.6062      2.00000
    250      -2.6008      2.00000
    251      -2.5758      2.00000
    252      -2.5671      2.00000
    253      -2.5552      2.00000
    254      -2.5501      2.00000
    255      -2.5447      2.00000
    256      -2.5443      2.00000
    257      -2.4986      2.00000
    258      -2.4817      2.00000
    259      -2.4794      2.00000
    260      -2.4720      2.00000
    261      -2.4635      2.00000
    262      -2.4580      2.00000
    263      -2.4395      2.00000
    264      -2.4365      2.00000
    265      -2.4341      2.00000
    266      -2.4211      2.00000
    267      -2.4072      2.00000
    268      -2.4063      2.00000
    269      -2.3826      2.00000
    270      -2.3570      2.00000
    271      -2.3397      2.00000
    272      -2.2981      2.00000
    273      -2.2724      2.00000
    274      -2.0921      2.00000
    275      -2.0031      2.00000
    276      -1.7866      2.00000
    277      -1.1176      2.00000
    278      -1.1017      2.00000
    279      -1.0657      2.00000
    280      -1.0563      2.00000
    281      -1.0495      2.00000
    282      -1.0249      2.00000
    283      -0.8959      2.00000
    284      -0.8746      2.00000
    285      -0.8700      2.00000
    286      -0.8629      2.00000
    287      -0.7952      2.00000
    288      -0.7901      2.00000
    289      -0.7494      2.00000
    290      -0.7430      2.00000
    291      -0.7202      2.00000
    292      -0.6972      2.00000
    293      -0.6911      2.00000
    294      -0.6873      2.00000
    295      -0.6810      2.00000
    296      -0.6627      2.00000
    297      -0.6529      2.00000
    298      -0.6177      2.00000
    299      -0.5383      2.00000
    300      -0.5231      2.00000
    301      -0.5166      2.00000
    302      -0.5122      2.00000
    303      -0.4998      2.00000
    304      -0.4947      2.00000
    305      -0.4896      2.00000
    306      -0.4714      2.00000
    307      -0.4663      2.00000
    308      -0.4652      2.00000
    309      -0.4624      2.00000
    310      -0.4490      2.00000
    311      -0.4314      2.00000
    312      -0.4074      2.00000
    313      -0.3998      2.00000
    314      -0.3918      2.00000
    315      -0.3798      2.00000
    316      -0.3644      2.00000
    317      -0.3499      2.00000
    318      -0.3457      2.00000
    319      -0.3408      2.00000
    320      -0.3307      2.00000
    321      -0.3163      2.00000
    322      -0.2970      2.00000
    323      -0.2869      2.00000
    324      -0.2785      2.00000
    325      -0.2673      2.00000
    326      -0.2658      2.00000
    327      -0.2551      2.00000
    328      -0.2446      2.00000
    329      -0.0675      2.00000
    330      -0.0591      2.00000
    331       0.0068      2.00000
    332       0.0166      2.00000
    333       0.0370      2.00000
    334       0.0383      2.00000
    335       0.0450      2.00000
    336       0.0483      2.00000
    337       0.0542      2.00000
    338       0.0835      2.00000
    339       0.0977      2.00000
    340       0.1102      2.00000
    341       0.1209      2.00000
    342       0.1361      2.00000
    343       0.1392      2.00000
    344       0.1757      2.00000
    345       0.1806      2.00000
    346       0.1857      2.00000
    347       0.1912      2.00000
    348       0.1990      2.00000
    349       0.2031      2.00000
    350       0.2059      2.00000
    351       0.2306      2.00000
    352       0.2434      2.00000
    353       0.2557      2.00000
    354       0.2629      2.00000
    355       0.2705      2.00000
    356       0.2801      2.00000
    357       0.2936      2.00000
    358       0.2957      2.00000
    359       0.3799      2.00000
    360       0.3960      2.00000
    361       0.4091      2.00000
    362       0.4114      2.00000
    363       0.4270      2.00000
    364       0.4553      2.00000
    365       0.4885      2.00000
    366       0.6816      2.00000
    367       0.8756      2.00000
    368       0.9309      2.00000
    369       0.9351      2.00000
    370       0.9409      2.00000
    371       0.9568      2.00000
    372       0.9714      2.00000
    373       0.9763      2.00000
    374       0.9997      2.00000
    375       1.0013      2.00000
    376       1.0137      2.00000
    377       1.0329      2.00000
    378       1.0408      2.00000
    379       1.0648      2.00000
    380       1.1256      2.00000
    381       1.1423      2.00000
    382       1.1887      2.00000
    383       1.1953      2.00000
    384       1.2044      2.00000
    385       1.2335      2.00000
    386       1.2392      2.00000
    387       1.2435      2.00000
    388       1.2491      2.00000
    389       1.2548      2.00000
    390       1.2632      2.00000
    391       1.2679      2.00000
    392       1.2710      2.00000
    393       1.2819      2.00000
    394       1.2864      2.00000
    395       1.3012      2.00000
    396       1.3075      2.00000
    397       1.3215      2.00000
    398       1.3273      2.00000
    399       1.3539      2.00000
    400       1.3711      2.00000
    401       1.3786      2.00000
    402       1.4074      2.00000
    403       1.4123      2.00000
    404       1.4243      2.00000
    405       1.4273      2.00000
    406       1.4384      2.00000
    407       1.4612      2.00000
    408       1.4778      2.00000
    409       1.4858      2.00000
    410       1.5250      2.00000
    411       1.5360      2.00000
    412       1.5417      2.00000
    413       1.5728      2.00000
    414       1.5848      2.00000
    415       1.6325      2.00000
    416       1.6353      2.00000
    417       1.6468      2.00000
    418       1.6529      2.00000
    419       1.6557      2.00000
    420       1.6816      2.00000
    421       1.6882      2.00000
    422       1.6937      2.00000
    423       1.6958      2.00000
    424       1.7040      2.00000
    425       1.7107      2.00000
    426       1.7291      2.00000
    427       1.7412      2.00000
    428       1.7448      2.00000
    429       1.7629      2.00000
    430       1.7849      2.00000
    431       1.8008      2.00000
    432       1.8066      2.00000
    433       7.1321      0.00000
    434       7.7445      0.00000
    435       7.7931      0.00000
    436       8.1711      0.00000
    437       8.4084      0.00000
    438       8.4506      0.00000
    439       8.4939      0.00000
    440       8.5046      0.00000
    441       8.5408      0.00000
    442       8.5519      0.00000
    443       8.5679      0.00000
    444       8.5845      0.00000
    445       8.5904      0.00000
    446       8.6151      0.00000
    447       8.6330      0.00000
    448       8.6644      0.00000
    449       8.6855      0.00000
    450       8.7017      0.00000
    451       8.7209      0.00000
    452       8.7311      0.00000
    453       8.7348      0.00000
    454       8.7403      0.00000
    455       8.7724      0.00000
    456       8.8207      0.00000
    457       8.8840      0.00000
    458       8.9318      0.00000
    459       8.9471      0.00000
    460       8.9589      0.00000
    461       9.0188      0.00000
    462       9.0267      0.00000
    463       9.0407      0.00000
    464       9.0435      0.00000
    465       9.0512      0.00000
    466       9.0721      0.00000
    467       9.0762      0.00000
    468       9.0850      0.00000
    469       9.0930      0.00000
    470       9.1207      0.00000
    471       9.1444      0.00000
    472       9.1556      0.00000
    473       9.1828      0.00000
    474       9.1999      0.00000
    475       9.2142      0.00000
    476       9.2341      0.00000
    477       9.2455      0.00000
    478       9.2486      0.00000
    479       9.2585      0.00000
    480       9.2607      0.00000
    481       9.2725      0.00000
    482       9.2780      0.00000
    483       9.2968      0.00000
    484       9.3039      0.00000
    485       9.3288      0.00000
    486       9.3299      0.00000
    487       9.3468      0.00000
    488       9.3702      0.00000
    489       9.3874      0.00000
    490       9.4535      0.00000
    491       9.4706      0.00000
    492       9.4960      0.00000
    493       9.5029      0.00000
    494       9.5147      0.00000
    495       9.5273      0.00000
    496       9.5353      0.00000
    497       9.5421      0.00000
    498       9.5482      0.00000
    499       9.5547      0.00000
    500       9.5637      0.00000
    501       9.5699      0.00000
    502       9.5768      0.00000
    503       9.5932      0.00000
    504       9.6084      0.00000
    505       9.6150      0.00000
    506       9.6203      0.00000
    507       9.6317      0.00000
    508       9.6390      0.00000
    509       9.6593      0.00000
    510       9.6708      0.00000
    511       9.6754      0.00000
    512       9.6803      0.00000
    513       9.6961      0.00000
    514       9.7017      0.00000
    515       9.7104      0.00000
    516       9.7250      0.00000
    517       9.7354      0.00000
    518       9.7448      0.00000
    519       9.7753      0.00000
    520       9.7950      0.00000
    521       9.8179      0.00000
    522       9.8719      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0523      2.00000
      2     -36.0446      2.00000
      3     -36.0310      2.00000
      4     -36.0224      2.00000
      5     -36.0002      2.00000
      6     -35.9939      2.00000
      7     -35.9928      2.00000
      8     -35.9782      2.00000
      9     -35.9594      2.00000
     10     -35.9578      2.00000
     11     -35.9331      2.00000
     12     -35.9238      2.00000
     13     -35.9212      2.00000
     14     -35.8560      2.00000
     15     -35.7889      2.00000
     16     -35.7683      2.00000
     17     -35.7606      2.00000
     18     -35.7424      2.00000
     19     -35.7374      2.00000
     20     -35.7337      2.00000
     21     -35.7328      2.00000
     22     -35.7294      2.00000
     23     -35.7271      2.00000
     24     -35.7252      2.00000
     25     -35.7232      2.00000
     26     -35.7221      2.00000
     27     -35.7200      2.00000
     28     -35.7183      2.00000
     29     -35.7092      2.00000
     30     -35.6844      2.00000
     31     -18.3411      2.00000
     32     -18.3058      2.00000
     33     -18.3041      2.00000
     34     -18.2943      2.00000
     35     -18.2859      2.00000
     36     -18.2763      2.00000
     37     -18.2717      2.00000
     38     -18.2524      2.00000
     39     -18.2312      2.00000
     40     -18.2231      2.00000
     41     -18.2161      2.00000
     42     -18.2051      2.00000
     43     -18.1659      2.00000
     44     -18.1615      2.00000
     45     -18.1320      2.00000
     46     -18.1249      2.00000
     47     -18.1160      2.00000
     48     -18.0283      2.00000
     49     -17.4204      2.00000
     50     -17.3994      2.00000
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    194     -14.7767      2.00000
    195     -14.7441      2.00000
    196     -14.6554      2.00000
    197     -14.6500      2.00000
    198     -14.5273      2.00000
    199      -5.2020      2.00000
    200      -5.1321      2.00000
    201      -5.0908      2.00000
    202      -5.0815      2.00000
    203      -5.0154      2.00000
    204      -5.0059      2.00000
    205      -4.9948      2.00000
    206      -4.9334      2.00000
    207      -4.9317      2.00000
    208      -4.9257      2.00000
    209      -4.9200      2.00000
    210      -4.9051      2.00000
    211      -4.8611      2.00000
    212      -4.8472      2.00000
    213      -4.8224      2.00000
    214      -4.7936      2.00000
    215      -4.7900      2.00000
    216      -4.7402      2.00000
    217      -3.3638      2.00000
    218      -3.2723      2.00000
    219      -3.2441      2.00000
    220      -3.2151      2.00000
    221      -3.1973      2.00000
    222      -3.1885      2.00000
    223      -3.0915      2.00000
    224      -3.0076      2.00000
    225      -2.9892      2.00000
    226      -2.9857      2.00000
    227      -2.9666      2.00000
    228      -2.9633      2.00000
    229      -2.9574      2.00000
    230      -2.9360      2.00000
    231      -2.9060      2.00000
    232      -2.8879      2.00000
    233      -2.8850      2.00000
    234      -2.8680      2.00000
    235      -2.8615      2.00000
    236      -2.8512      2.00000
    237      -2.8481      2.00000
    238      -2.8262      2.00000
    239      -2.8129      2.00000
    240      -2.8017      2.00000
    241      -2.7952      2.00000
    242      -2.7837      2.00000
    243      -2.7337      2.00000
    244      -2.6686      2.00000
    245      -2.6612      2.00000
    246      -2.6437      2.00000
    247      -2.6330      2.00000
    248      -2.6312      2.00000
    249      -2.6190      2.00000
    250      -2.6037      2.00000
    251      -2.5922      2.00000
    252      -2.5812      2.00000
    253      -2.5612      2.00000
    254      -2.5403      2.00000
    255      -2.5007      2.00000
    256      -2.4904      2.00000
    257      -2.4650      2.00000
    258      -2.4512      2.00000
    259      -2.4411      2.00000
    260      -2.4355      2.00000
    261      -2.4250      2.00000
    262      -2.4197      2.00000
    263      -2.4064      2.00000
    264      -2.3927      2.00000
    265      -2.3695      2.00000
    266      -2.3562      2.00000
    267      -2.3406      2.00000
    268      -2.3357      2.00000
    269      -2.3285      2.00000
    270      -2.3202      2.00000
    271      -2.2609      2.00000
    272      -2.2527      2.00000
    273      -2.1921      2.00000
    274      -2.0842      2.00000
    275      -1.9833      2.00000
    276      -1.7750      2.00000
    277      -1.0701      2.00000
    278      -1.0080      2.00000
    279      -0.9905      2.00000
    280      -0.9860      2.00000
    281      -0.9796      2.00000
    282      -0.9666      2.00000
    283      -0.9583      2.00000
    284      -0.8486      2.00000
    285      -0.8375      2.00000
    286      -0.8262      2.00000
    287      -0.7975      2.00000
    288      -0.7948      2.00000
    289      -0.7847      2.00000
    290      -0.7749      2.00000
    291      -0.7519      2.00000
    292      -0.6988      2.00000
    293      -0.6746      2.00000
    294      -0.6281      2.00000
    295      -0.6174      2.00000
    296      -0.5925      2.00000
    297      -0.5830      2.00000
    298      -0.5722      2.00000
    299      -0.5646      2.00000
    300      -0.5589      2.00000
    301      -0.5550      2.00000
    302      -0.5389      2.00000
    303      -0.5177      2.00000
    304      -0.4995      2.00000
    305      -0.4885      2.00000
    306      -0.4845      2.00000
    307      -0.4702      2.00000
    308      -0.4673      2.00000
    309      -0.4642      2.00000
    310      -0.4474      2.00000
    311      -0.4292      2.00000
    312      -0.4278      2.00000
    313      -0.4137      2.00000
    314      -0.4017      2.00000
    315      -0.3926      2.00000
    316      -0.3589      2.00000
    317      -0.3424      2.00000
    318      -0.3286      2.00000
    319      -0.3265      2.00000
    320      -0.3236      2.00000
    321      -0.3073      2.00000
    322      -0.2998      2.00000
    323      -0.2879      2.00000
    324      -0.2529      2.00000
    325      -0.2500      2.00000
    326      -0.2448      2.00000
    327      -0.2106      2.00000
    328      -0.2011      2.00000
    329      -0.1936      2.00000
    330      -0.1566      2.00000
    331      -0.1127      2.00000
    332      -0.0836      2.00000
    333      -0.0551      2.00000
    334      -0.0416      2.00000
    335      -0.0385      2.00000
    336      -0.0342      2.00000
    337       0.0255      2.00000
    338       0.0444      2.00000
    339       0.0643      2.00000
    340       0.1018      2.00000
    341       0.1060      2.00000
    342       0.1130      2.00000
    343       0.1494      2.00000
    344       0.1542      2.00000
    345       0.1581      2.00000
    346       0.1657      2.00000
    347       0.1687      2.00000
    348       0.1855      2.00000
    349       0.2046      2.00000
    350       0.2088      2.00000
    351       0.2244      2.00000
    352       0.2320      2.00000
    353       0.2717      2.00000
    354       0.3123      2.00000
    355       0.3189      2.00000
    356       0.3357      2.00000
    357       0.3378      2.00000
    358       0.4248      2.00000
    359       0.4304      2.00000
    360       0.4518      2.00000
    361       0.4724      2.00000
    362       0.4873      2.00000
    363       0.5025      2.00000
    364       0.5117      2.00000
    365       0.5173      2.00000
    366       0.5618      2.00000
    367       0.8373      2.00000
    368       0.9053      2.00000
    369       0.9159      2.00000
    370       0.9220      2.00000
    371       0.9437      2.00000
    372       0.9823      2.00000
    373       1.0446      2.00000
    374       1.0473      2.00000
    375       1.0650      2.00000
    376       1.0800      2.00000
    377       1.0887      2.00000
    378       1.1026      2.00000
    379       1.1455      2.00000
    380       1.1479      2.00000
    381       1.1527      2.00000
    382       1.1607      2.00000
    383       1.1843      2.00000
    384       1.1893      2.00000
    385       1.1969      2.00000
    386       1.2069      2.00000
    387       1.2236      2.00000
    388       1.2282      2.00000
    389       1.2473      2.00000
    390       1.2571      2.00000
    391       1.2659      2.00000
    392       1.2748      2.00000
    393       1.2847      2.00000
    394       1.2989      2.00000
    395       1.3155      2.00000
    396       1.3294      2.00000
    397       1.3444      2.00000
    398       1.3479      2.00000
    399       1.3500      2.00000
    400       1.3628      2.00000
    401       1.3712      2.00000
    402       1.3915      2.00000
    403       1.4037      2.00000
    404       1.4078      2.00000
    405       1.4376      2.00000
    406       1.4413      2.00000
    407       1.4586      2.00000
    408       1.4715      2.00000
    409       1.4821      2.00000
    410       1.4929      2.00000
    411       1.5037      2.00000
    412       1.5179      2.00000
    413       1.5374      2.00000
    414       1.5491      2.00000
    415       1.5548      2.00000
    416       1.5639      2.00000
    417       1.5776      2.00000
    418       1.5818      2.00000
    419       1.5946      2.00000
    420       1.6097      2.00000
    421       1.6120      2.00000
    422       1.6261      2.00000
    423       1.6371      2.00000
    424       1.6524      2.00000
    425       1.6753      2.00000
    426       1.7314      2.00000
    427       1.7580      2.00000
    428       1.7733      2.00000
    429       1.7939      2.00000
    430       1.8020      2.00000
    431       1.8090      2.00000
    432       1.8215      2.00000
    433       7.6906      0.00000
    434       8.1002      0.00000
    435       8.1366      0.00000
    436       8.2095      0.00000
    437       8.2758      0.00000
    438       8.4197      0.00000
    439       8.4337      0.00000
    440       8.4487      0.00000
    441       8.4760      0.00000
    442       8.4885      0.00000
    443       8.5071      0.00000
    444       8.5511      0.00000
    445       8.5603      0.00000
    446       8.6065      0.00000
    447       8.6157      0.00000
    448       8.6486      0.00000
    449       8.6927      0.00000
    450       8.7548      0.00000
    451       8.7729      0.00000
    452       8.7958      0.00000
    453       8.8050      0.00000
    454       8.8316      0.00000
    455       8.8603      0.00000
    456       8.8799      0.00000
    457       8.8918      0.00000
    458       8.9124      0.00000
    459       8.9227      0.00000
    460       8.9277      0.00000
    461       8.9603      0.00000
    462       8.9675      0.00000
    463       8.9921      0.00000
    464       9.0029      0.00000
    465       9.0288      0.00000
    466       9.0552      0.00000
    467       9.0686      0.00000
    468       9.0801      0.00000
    469       9.1255      0.00000
    470       9.1324      0.00000
    471       9.1449      0.00000
    472       9.1541      0.00000
    473       9.1770      0.00000
    474       9.1853      0.00000
    475       9.2059      0.00000
    476       9.2342      0.00000
    477       9.2391      0.00000
    478       9.2525      0.00000
    479       9.2553      0.00000
    480       9.2782      0.00000
    481       9.3067      0.00000
    482       9.3244      0.00000
    483       9.3271      0.00000
    484       9.3364      0.00000
    485       9.3384      0.00000
    486       9.3513      0.00000
    487       9.3577      0.00000
    488       9.3807      0.00000
    489       9.3948      0.00000
    490       9.4002      0.00000
    491       9.4010      0.00000
    492       9.4215      0.00000
    493       9.4243      0.00000
    494       9.4285      0.00000
    495       9.4446      0.00000
    496       9.4542      0.00000
    497       9.4596      0.00000
    498       9.4737      0.00000
    499       9.4819      0.00000
    500       9.4933      0.00000
    501       9.5016      0.00000
    502       9.5031      0.00000
    503       9.5125      0.00000
    504       9.5396      0.00000
    505       9.5649      0.00000
    506       9.5736      0.00000
    507       9.5861      0.00000
    508       9.6146      0.00000
    509       9.6316      0.00000
    510       9.6499      0.00000
    511       9.6769      0.00000
    512       9.6850      0.00000
    513       9.7153      0.00000
    514       9.7295      0.00000
    515       9.7352      0.00000
    516       9.7566      0.00000
    517       9.7619      0.00000
    518       9.7785      0.00000
    519       9.8100      0.00000
    520       9.8202      0.00000
    521       9.8393      0.00000
    522       9.8748      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.376  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.560   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.353
 -0.026   0.033  10.299  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.381  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.24612-16859.61078-15888.04700    27.49069    45.43775   -32.50894
  Hartree  5633.40669  5602.01557  6050.10497    13.14579    26.53644    -5.57695
  E(xc)   -4053.01799 -4053.27308 -4048.67415     0.09916     0.02374    -0.24782
  Local   -2090.12669 -2008.79207 -3351.82363   -38.99176   -71.72873    23.79844
  n-local -2179.83800 -2181.03290 -2195.74307    -0.16159     0.59215     1.00780
  augment  1163.48813  1164.38987  1164.62335    -0.03138    -0.09586     0.82326
  Kinetic 15117.86170 15133.98059 15064.84497    -0.87332    -0.95678    12.22701
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.51116   -43.36167   -45.75345     0.67759    -0.19129    -0.47720
  in kB     -46.45988   -42.40221   -44.74106     0.66259    -0.18706    -0.46664
  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
 -----------------------------------------------------------------------------------------------
   0.968E+02 0.549E+01 0.102E+03   -.116E+03 0.280E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   0.153E-03 0.413E-03 0.479E-03
   0.812E+02 -.276E+01 0.951E+02   -.977E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   0.955E-04 -.180E-03 0.567E-03
   0.929E+02 0.516E+01 0.107E+03   -.111E+03 0.399E+01 -.134E+03   0.178E+02 -.916E+01 0.268E+02   -.716E-04 -.484E-04 -.607E-03
   -.799E+02 0.440E+01 -.108E+03   0.980E+02 -.136E+02 0.134E+03   -.181E+02 0.915E+01 -.258E+02   -.273E-03 -.275E-04 0.488E-03
   -.856E+02 0.233E+01 -.956E+02   0.102E+03 -.134E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   0.151E-04 0.183E-03 -.616E-03
   -.896E+02 -.323E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.945E-05 -.360E-04 0.100E-04
   -.520E+02 0.790E+02 0.102E+03   0.527E+02 -.986E+02 -.129E+03   -.651E+00 0.196E+02 0.270E+02   -.271E-03 0.879E-04 0.319E-03
   -.400E+02 0.702E+02 0.906E+02   0.386E+02 -.887E+02 -.119E+03   0.136E+01 0.185E+02 0.281E+02   -.450E-03 -.171E-03 0.444E-03
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.959E+02 -.136E+03   -.480E+00 0.194E+02 0.272E+02   -.939E-04 -.827E-04 -.702E-03
   0.407E+02 -.714E+02 -.110E+03   -.398E+02 0.899E+02 0.139E+03   -.899E+00 -.185E+02 -.282E+02   -.331E-04 -.990E-04 0.479E-03
   0.406E+02 -.726E+02 -.954E+02   -.387E+02 0.913E+02 0.123E+03   -.190E+01 -.187E+02 -.279E+02   -.249E-03 -.198E-03 -.708E-03
   0.443E+02 -.746E+02 -.101E+03   -.434E+02 0.937E+02 0.129E+03   -.861E+00 -.192E+02 -.276E+02   0.260E-03 -.211E-03 0.136E-03
   -.433E+02 -.881E+02 0.102E+03   0.605E+02 0.988E+02 -.128E+03   -.172E+02 -.107E+02 0.267E+02   -.187E-03 -.239E-03 0.330E-04
   -.423E+02 -.705E+02 0.872E+02   0.599E+02 0.782E+02 -.115E+03   -.175E+02 -.770E+01 0.275E+02   -.972E-04 -.115E-03 0.516E-03
   -.418E+02 -.826E+02 0.109E+03   0.587E+02 0.928E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   0.131E-03 -.129E-03 -.659E-03
   0.413E+02 0.769E+02 -.110E+03   -.585E+02 -.860E+02 0.138E+03   0.172E+02 0.912E+01 -.278E+02   0.599E-05 0.185E-03 0.553E-03
   0.445E+02 0.720E+02 -.955E+02   -.621E+02 -.795E+02 0.123E+03   0.176E+02 0.756E+01 -.277E+02   0.660E-04 0.112E-03 -.924E-03
   0.433E+02 0.779E+02 -.101E+03   -.607E+02 -.867E+02 0.128E+03   0.174E+02 0.879E+01 -.274E+02   0.312E-03 0.347E-04 0.285E-03
   -.869E+02 -.147E+01 0.978E+02   0.102E+03 -.956E+01 -.125E+03   -.152E+02 0.110E+02 0.275E+02   -.169E-03 -.846E-04 0.853E-03
   -.100E+03 -.890E+01 0.102E+03   0.118E+03 -.198E+00 -.129E+03   -.176E+02 0.910E+01 0.268E+02   0.288E-04 0.355E-03 -.697E-03
   -.922E+02 -.514E+01 0.104E+03   0.109E+03 -.455E+01 -.131E+03   -.168E+02 0.969E+01 0.271E+02   -.213E-04 0.796E-04 -.164E-03
   0.835E+02 0.201E+01 -.107E+03   -.986E+02 0.869E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   0.182E-03 0.390E-03 0.326E-03
   0.982E+02 0.963E+01 -.108E+03   -.115E+03 0.186E+00 0.135E+03   0.167E+02 -.981E+01 -.272E+02   0.804E-04 0.698E-04 -.332E-03
   0.884E+02 0.241E+01 -.993E+02   -.105E+03 0.814E+01 0.127E+03   0.161E+02 -.105E+02 -.274E+02   0.192E-03 -.652E-04 -.383E-03
   0.440E+02 -.833E+02 0.102E+03   -.456E+02 0.104E+03 -.129E+03   0.160E+01 -.207E+02 0.266E+02   0.195E-03 -.142E-03 0.630E-03
   0.586E+02 -.882E+02 0.994E+02   -.601E+02 0.109E+03 -.126E+03   0.151E+01 -.206E+02 0.261E+02   -.263E-03 0.570E-04 -.308E-03
   0.505E+02 -.811E+02 0.104E+03   -.511E+02 0.101E+03 -.130E+03   0.683E+00 -.202E+02 0.268E+02   -.332E-04 -.149E-03 -.178E-03
   -.438E+02 0.774E+02 -.969E+02   0.425E+02 -.973E+02 0.124E+03   0.134E+01 0.199E+02 -.269E+02   0.954E-05 0.134E-03 0.555E-03
   -.569E+02 0.865E+02 -.108E+03   0.588E+02 -.107E+03 0.135E+03   -.186E+01 0.207E+02 -.263E+02   -.295E-03 -.310E-03 -.132E-03
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 -----------------------------------------------------------------------------------------------
   0.156E+02 -.192E-01 -.901E+02   0.258E-12 -.916E-13 -.426E-12   -.156E+02 0.104E-01 0.901E+02   0.501E-03 -.801E-03 0.615E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75544      0.63157      0.49409         0.001287     -0.000586     -0.001746
      2.91246      0.73872      7.34884        -0.002900     -0.003868     -0.005016
      2.82785      0.66932     14.28094        -0.007117     -0.003038     -0.000331
      2.06149      7.63572      6.32580         0.006674     -0.000083      0.004202
      1.86065      7.53416     13.32666         0.000662     -0.000154     -0.006272
      1.90563      7.56149     20.21424        -0.000515      0.002701      0.001557
      7.53977      2.14281      0.44243        -0.001505      0.001903      0.001313
      7.46369      2.21300      7.30728        -0.000806     -0.001862     -0.004149
      7.53888      2.13645     14.26610        -0.000272     -0.001638     -0.001666
     -2.69994      6.10400      6.42190        -0.003135      0.001424      0.004890
     -2.64936      6.06888     13.33844         0.003994      0.003000      0.002483
     -2.69851      6.10906     20.22767         0.001245     -0.003454      0.001353
      3.95622      5.44816      0.42140        -0.000813     -0.005912      0.003859
      3.95859      5.33227      7.29672         0.008359     -0.000831     -0.002113
      3.95386      5.45421     14.25910        -0.001105      0.000396     -0.003693
      0.83628      2.88651      6.42931         0.001297     -0.001733      0.001371
      0.83203      2.94637     13.34948        -0.001023      0.004306      0.002780
      0.81323      2.87348     20.23608        -0.000855      0.000231     -0.001470
      1.82632      7.52920      3.83506        -0.006597     -0.001335     -0.001282
      1.95215      7.59423     10.82648        -0.000753     -0.004568     -0.003490
      1.90558      7.57260     17.71224         0.001140      0.003023     -0.003491
      2.95097      0.73045      2.99371         0.002658     -0.004728      0.005658
      2.90412      0.71585      9.85417        -0.001246      0.002585     -0.003867
      2.91982      0.72645     16.78254         0.002008      0.001103     -0.000530
     -2.81480      6.21557      3.92563         0.002082     -0.006162      0.001788
     -2.80050      6.19085     10.84588        -0.002327      0.000301     -0.000202
     -2.76674      6.17000     17.72565         0.000621      0.000423      0.001198
      7.46074      2.15019      2.94154         0.002729     -0.005482      0.002163
      7.60691      2.07060      9.80722        -0.000273     -0.000726      0.001807
      7.49264      2.13230     16.76858        -0.002696     -0.001065     -0.000718
      0.85219      2.76477      3.93027         0.001367      0.003850      0.003174
      0.84583      2.74292     10.85853         0.000230     -0.005598     -0.004278
      0.83642      2.78571     17.73470         0.005924     -0.001924      0.001428
      3.94781      5.35618      2.91892         0.007126      0.002229     -0.008370
      3.94003      5.55678      9.79051        -0.003394      0.000454      0.003179
      3.95064      5.41723     16.76202         0.001839     -0.000877     -0.000339
     -0.83854      4.03252      1.72011         0.000795      0.000269      0.002623
     -0.84340      4.04190      8.61367        -0.005800     -0.004150      0.000981
     -0.84745      4.03440     15.53374         0.000577     -0.004833     -0.000644
      5.63919      4.24175      5.12754        -0.001946     -0.001072      0.000570
      5.62087      4.24324     12.05174         0.000646      0.001867     -0.002488
      5.62852      4.24280     18.95154        -0.003146     -0.001638      0.002119
      1.71339      5.50356      1.66145        -0.001353      0.004275      0.001271
      1.71474      5.54326      8.54343         0.003166     -0.002387      0.004069
      1.71273      5.51475     15.50635         0.001275      0.000695     -0.004762
      3.08821      2.79060      5.17360        -0.001502     -0.001372      0.005530
      3.07514      2.74261     12.09960         0.001890      0.002484     -0.002801
      3.06379      2.73546     18.99492         0.003010     -0.004319      0.000900
     -0.85893      6.98917      1.71128        -0.001472      0.006208      0.000463
     -0.87607      6.99022      8.59578         0.003101     -0.002500      0.002844
     -0.85095      6.99186     15.52371         0.000284     -0.001647     -0.002256
      5.67419      1.29382      5.11855         0.002082     -0.002083     -0.000016
      5.65872      1.28127     12.07111        -0.002523      0.007747     -0.000160
      5.64309      1.28094     18.96801         0.003610     -0.001624      0.002269
      5.00247      1.03613      1.59396         0.005430     -0.002066     -0.003932
      5.06814      1.00485      8.60726         0.001035      0.000172     -0.003478
      5.02691      1.03339     15.46629        -0.002343      0.005626      0.001366
     -0.21920      7.26720      5.25420         0.000593     -0.002056      0.003839
     -0.25064      7.25014     12.00766         0.000391     -0.003766      0.002641
     -0.25036      7.24420     18.96887        -0.000076     -0.002308      0.000551
      6.15165      3.85617      1.66207        -0.001772      0.000527      0.001274
      6.15374      3.82388      8.70694         0.004855      0.004343      0.002054
      6.14896      3.83218     15.50755        -0.002586     -0.001619      0.000980
     -1.36172      4.48752      5.05571         0.001804     -0.000243      0.001406
     -1.37028      4.42365     11.95377        -0.000181      0.001112      0.000877
     -1.36836      4.43986     18.91658         0.005679      0.003017     -0.002494
      3.14808      3.37893      1.61921         0.005443      0.000004      0.003017
      3.15517      3.41802      8.69136        -0.007473      0.002220     -0.001186
      3.16685      3.40280     15.49169        -0.000054     -0.001644      0.001901
      1.60078      4.86942      5.10666        -0.001735      0.001845     -0.001004
      1.64415      4.86929     11.96964         0.001256      0.001828      0.001143
      1.62262      4.85856     18.93771        -0.003630      0.002213     -0.001149
      4.74910      8.26795      1.96826         0.001677     -0.000251     -0.002013
      0.05774      0.00055      8.32835        -0.003721      0.002726     -0.003042
      0.00458     -0.00071     15.73515         0.000655      0.000882     -0.001406
      4.67900      8.26646      5.28412        -0.004804     -0.003467      0.004871
      0.00953      0.00241     12.43692        -0.003439     -0.002042     -0.000895
      4.77410      8.27058     19.19057        -0.001204      0.001460      0.002293
      1.17539      2.05984      1.69432         0.001384      0.000826     -0.001887
      1.20448      2.06209      8.64021        -0.002411      0.001343     -0.002493
      1.20366      2.07807     15.50788        -0.001327     -0.000339      0.005998
      3.60974      6.05899      5.07854         0.000832      0.003550     -0.000934
      3.60470      6.23133     12.03915         0.000499     -0.003504      0.005471
      3.57701      6.19846     18.94283         0.000366      0.001679      0.000390
      7.14526      0.01171      1.66603         0.003108      0.000478     -0.004433
      2.45855      8.26211      8.61148         0.000623      0.003410     -0.004973
      2.38005      8.27071     15.49737         0.001514      0.001947      0.003620
      2.34769      0.00917      5.18067         0.001032     -0.003663     -0.007234
     -2.40708      8.27209     12.05589        -0.001732     -0.002074      0.003986
      2.39182      0.00282     18.96669        -0.004569      0.000649      0.001709
     -3.58974      6.22177      1.67598         0.003167     -0.000907     -0.005753
     -3.57886      6.20210      8.62504        -0.002131      0.000974     -0.000415
     -3.57048      6.19501     15.49922         0.000248      0.002357      0.006384
     -1.20884      2.15768      5.10621         0.003901     -0.000961     -0.002543
     -1.16746      2.04763     12.05048        -0.003182      0.000240      0.001946
     -1.19634      2.07577     18.95358         0.002963      0.000625      0.001748
     -0.03468      5.48047      6.87722        -0.002543      0.003112     -0.008011
     -0.00568      5.49870     13.77340         0.001540      0.002104      0.003731
     -0.01533      5.49646     20.69642        -0.001434     -0.002406     -0.003418
      4.80900      2.76355      6.88214         0.001971      0.004963     -0.004214
      4.79748      2.77324     13.77388         0.001775     -0.000890      0.008882
      4.80211      2.78781     20.66151         0.002736     -0.005014     -0.001689
      4.76718      2.72775      3.40268        -0.001888      0.006441     -0.002555
      4.75955      2.71133     10.36284        -0.001413     -0.005874      0.002407
      4.76639      2.74154     17.23861        -0.000535      0.000913      0.002663
      0.05009      5.58820      3.39837         0.003125      0.008369      0.000613
      0.02391      5.54150     10.29100         0.002689     -0.001129      0.006326
      0.01732      5.52964     17.21685        -0.001663      0.002347      0.008531
      3.65768      0.24588      1.69689        -0.002197      0.003101      0.007675
      3.69739      0.25419      8.59865        -0.003492     -0.001560      0.003177
      3.67570      0.24853     15.51235         0.003201     -0.004094     -0.004480
      1.13693      8.03539      5.13477        -0.002110     -0.004044      0.001557
      1.10776      8.01952     12.06052        -0.002912      0.001246     -0.000021
      1.10475      8.02181     18.96746         0.003753     -0.002412      0.001660
      7.50034      3.06966      1.69040         0.002859      0.002843     -0.000502
      7.51144      3.05569      8.61075        -0.001986      0.001331      0.000246
      7.50482      3.05462     15.51996         0.003770      0.001489     -0.003727
     -2.72904      5.24135      5.13146         0.005354      0.007124     -0.001342
     -2.71742      5.20901     12.04757         0.000917      0.002580     -0.008990
     -2.72138      5.22101     18.95446         0.002772      0.002832      0.000887
      3.15481      4.93941      1.65105        -0.008645     -0.000002     -0.004585
      3.15979      4.97585      8.58044        -0.000260     -0.003213      0.005746
      3.16144      4.96592     15.50405         0.001022      0.000410     -0.005180
      1.62793      3.30634      5.16172        -0.003117     -0.001083      0.002756
      1.63347      3.31110     12.07038        -0.005952     -0.000623     -0.002561
      1.61790      3.29630     18.97694         0.002819     -0.000173      0.000144
      3.95578      8.19783      5.94673         0.000214     -0.001514     -0.010329
      0.00083     -0.00179     13.41521        -0.000702      0.000020     -0.004982
      4.76068      8.27019     20.16868         0.001087      0.000746      0.003488
      4.69875      8.26236      2.94892        -0.000520     -0.001305      0.001051
      0.21212      0.01775      7.35854        -0.013949      0.000143     -0.002465
     -4.77491      8.27041     16.71364        -0.002973     -0.000147     -0.002384
 -----------------------------------------------------------------------------------
    total drift:                                0.006365     -0.009656      0.001592


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61378133 eV

  energy  without entropy=     -934.61378133  energy(sigma->0) =     -934.61378133
 
 d Force = 0.1002391E-03[-0.342E-05, 0.204E-03]  d Energy = 0.1065217E-03-0.628E-05
 d Force =-0.4153873E+00[-0.417E+00,-0.414E+00]  d Ewald  =-0.4153870E+00-0.268E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.51116      0.67759     -0.47720
      0.67759    -43.36167     -0.19129
     -0.47720     -0.19129    -45.75345
  FORCES: max atom, RMS     0.014166    0.005618
  FORCE total and by dimension    0.064541    0.013949
  Stress total and by dimension   78.945354   47.511156


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


    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   :      61352.14 KBytes
  max/ min on nodes  :       5748.32       4787.39

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.62: real time   10.67


----------------------------------------- Iteration   19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.91: real time    1.91

 eigenvalue-minimisations  :  4392
 total energy-change (2. order) :-0.3415687E-04  (-0.9143630E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8615900 magnetization 

 Broyden mixing:
  rms(total) = 0.23455E-02    rms(broyden)= 0.23336E-02
  rms(prec ) = 0.23823E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.39575709
  -Hartree energ DENC   =    -17285.55924521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61493374
  PAW double counting   =    101751.74163771  -101748.01098696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.65180017
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61381560 eV

  energy without entropy =     -934.61381560  energy(sigma->0) =     -934.61381560


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




----------------------------------------- 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    0.73: 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) :-0.2301882E-04  (-0.2629338E-04)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8615915 magnetization 

 Broyden mixing:
  rms(total) = 0.94717E-03    rms(broyden)= 0.94391E-03
  rms(prec ) = 0.98864E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0199
  1.0199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.39575709
  -Hartree energ DENC   =    -17285.55971402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61492203
  PAW double counting   =    101752.16914318  -101748.43869970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.65113541
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61383862 eV

  energy without entropy =     -934.61383862  energy(sigma->0) =     -934.61383862


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




----------------------------------------- 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    0.78: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4300
 total energy-change (2. order) : 0.2124259E-05  (-0.8294964E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8615834 magnetization 

 Broyden mixing:
  rms(total) = 0.55942E-03    rms(broyden)= 0.55899E-03
  rms(prec ) = 0.58679E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6135
  1.0313  2.1956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.39575709
  -Hartree energ DENC   =    -17285.56312251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61508569
  PAW double counting   =    101752.26675573  -101748.53642172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64777898
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61383649 eV

  energy without entropy =     -934.61383649  energy(sigma->0) =     -934.61383649


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




----------------------------------------- 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    0.64: 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  :  3464
 total energy-change (2. order) : 0.2980087E-06  (-0.4211919E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8615834 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.39575709
  -Hartree energ DENC   =    -17285.56452074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61509364
  PAW double counting   =    101752.39089848  -101748.66062889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64632397
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61383619 eV

  energy without entropy =     -934.61383619  energy(sigma->0) =     -934.61383619


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




 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 -71.4916       2 -71.4931       3 -71.4742       4 -71.5800       5 -71.4683
       6 -71.4739       7 -71.5178       8 -71.4736       9 -71.4825      10 -71.5394
      11 -71.4601      12 -71.4644      13 -71.5338      14 -71.4798      15 -71.4827
      16 -71.5196      17 -71.4808      18 -71.4652      19 -71.4996      20 -71.5131
      21 -71.5092      22 -71.4800      23 -71.5016      24 -71.4595      25 -71.5712
      26 -71.5032      27 -71.4919      28 -71.5061      29 -71.5063      30 -71.4633
      31 -71.5445      32 -71.5048      33 -71.4850      34 -71.5396      35 -71.4799
      36 -71.4554      37 -71.7134      38 -71.7443      39 -71.6907      40 -71.7792
      41 -71.7222      42 -71.7224      43 -71.7349      44 -71.7398      45 -71.6909
      46 -71.7496      47 -71.7338      48 -71.7184      49 -71.7314      50 -71.7346
      51 -71.6890      52 -71.6888      53 -71.7442      54 -71.7235      55 -71.7103
      56 -71.7057      57 -71.6859      58 -71.6879      59 -71.7022      60 -71.7026
      61 -71.7034      62 -71.7044      63 -71.6871      64 -71.8133      65 -71.6891
      66 -71.6982      67 -71.7030      68 -71.6984      69 -71.6856      70 -71.7737
      71 -71.7001      72 -71.6951      73 -71.1024      74 -71.0158      75 -71.1888
      76 -71.2644      77 -71.0832      78 -71.1987      79 -44.6193      80 -44.5837
      81 -44.6009      82 -44.7265      83 -44.6152      84 -44.5929      85 -44.5966
      86 -44.6691      87 -44.6084      88 -44.8483      89 -44.6050      90 -44.6097
      91 -44.6383      92 -44.5574      93 -44.5980      94 -44.6361      95 -44.6062
      96 -44.5942      97 -44.8622      98 -44.9369      99 -44.9096     100 -44.9412
     101 -44.8032     102 -44.7985     103 -44.9219     104 -44.8729     105 -44.8855
     106 -44.8407     107 -44.8677     108 -44.8139     109 -86.5535     110 -86.5571
     111 -86.5235     112 -86.5704     113 -86.5513     114 -86.5482     115 -86.5527
     116 -86.5544     117 -86.5269     118 -86.6181     119 -86.5412     120 -86.5399
     121 -86.5696     122 -86.5485     123 -86.5244     124 -86.5886     125 -86.5491
     126 -86.5393     127 -36.0954     128 -35.7484     129 -35.9376     130 -35.6710
     131 -35.6341     132 -35.9116
 
 
 
 E-fermi :   2.0599     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0519      2.00000
      2     -36.0445      2.00000
      3     -36.0308      2.00000
      4     -36.0227      2.00000
      5     -36.0003      2.00000
      6     -35.9937      2.00000
      7     -35.9931      2.00000
      8     -35.9780      2.00000
      9     -35.9596      2.00000
     10     -35.9581      2.00000
     11     -35.9331      2.00000
     12     -35.9239      2.00000
     13     -35.9213      2.00000
     14     -35.8555      2.00000
     15     -35.7885      2.00000
     16     -35.7681      2.00000
     17     -35.7607      2.00000
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    236      -2.8512      2.00000
    237      -2.8482      2.00000
    238      -2.8262      2.00000
    239      -2.8129      2.00000
    240      -2.8017      2.00000
    241      -2.7952      2.00000
    242      -2.7837      2.00000
    243      -2.7337      2.00000
    244      -2.6686      2.00000
    245      -2.6612      2.00000
    246      -2.6438      2.00000
    247      -2.6330      2.00000
    248      -2.6312      2.00000
    249      -2.6190      2.00000
    250      -2.6036      2.00000
    251      -2.5922      2.00000
    252      -2.5813      2.00000
    253      -2.5612      2.00000
    254      -2.5403      2.00000
    255      -2.5006      2.00000
    256      -2.4904      2.00000
    257      -2.4650      2.00000
    258      -2.4512      2.00000
    259      -2.4411      2.00000
    260      -2.4355      2.00000
    261      -2.4250      2.00000
    262      -2.4198      2.00000
    263      -2.4064      2.00000
    264      -2.3927      2.00000
    265      -2.3694      2.00000
    266      -2.3563      2.00000
    267      -2.3407      2.00000
    268      -2.3357      2.00000
    269      -2.3286      2.00000
    270      -2.3203      2.00000
    271      -2.2609      2.00000
    272      -2.2527      2.00000
    273      -2.1920      2.00000
    274      -2.0841      2.00000
    275      -1.9833      2.00000
    276      -1.7752      2.00000
    277      -1.0702      2.00000
    278      -1.0080      2.00000
    279      -0.9905      2.00000
    280      -0.9860      2.00000
    281      -0.9795      2.00000
    282      -0.9666      2.00000
    283      -0.9583      2.00000
    284      -0.8486      2.00000
    285      -0.8374      2.00000
    286      -0.8262      2.00000
    287      -0.7975      2.00000
    288      -0.7949      2.00000
    289      -0.7848      2.00000
    290      -0.7748      2.00000
    291      -0.7519      2.00000
    292      -0.6988      2.00000
    293      -0.6746      2.00000
    294      -0.6280      2.00000
    295      -0.6175      2.00000
    296      -0.5925      2.00000
    297      -0.5829      2.00000
    298      -0.5723      2.00000
    299      -0.5646      2.00000
    300      -0.5589      2.00000
    301      -0.5550      2.00000
    302      -0.5389      2.00000
    303      -0.5177      2.00000
    304      -0.4995      2.00000
    305      -0.4885      2.00000
    306      -0.4844      2.00000
    307      -0.4702      2.00000
    308      -0.4673      2.00000
    309      -0.4643      2.00000
    310      -0.4473      2.00000
    311      -0.4293      2.00000
    312      -0.4278      2.00000
    313      -0.4138      2.00000
    314      -0.4016      2.00000
    315      -0.3927      2.00000
    316      -0.3589      2.00000
    317      -0.3424      2.00000
    318      -0.3286      2.00000
    319      -0.3265      2.00000
    320      -0.3237      2.00000
    321      -0.3074      2.00000
    322      -0.2998      2.00000
    323      -0.2879      2.00000
    324      -0.2529      2.00000
    325      -0.2500      2.00000
    326      -0.2448      2.00000
    327      -0.2107      2.00000
    328      -0.2012      2.00000
    329      -0.1936      2.00000
    330      -0.1566      2.00000
    331      -0.1126      2.00000
    332      -0.0837      2.00000
    333      -0.0552      2.00000
    334      -0.0416      2.00000
    335      -0.0385      2.00000
    336      -0.0342      2.00000
    337       0.0255      2.00000
    338       0.0443      2.00000
    339       0.0643      2.00000
    340       0.1018      2.00000
    341       0.1060      2.00000
    342       0.1130      2.00000
    343       0.1494      2.00000
    344       0.1542      2.00000
    345       0.1581      2.00000
    346       0.1657      2.00000
    347       0.1687      2.00000
    348       0.1855      2.00000
    349       0.2046      2.00000
    350       0.2088      2.00000
    351       0.2243      2.00000
    352       0.2320      2.00000
    353       0.2717      2.00000
    354       0.3122      2.00000
    355       0.3190      2.00000
    356       0.3357      2.00000
    357       0.3378      2.00000
    358       0.4249      2.00000
    359       0.4304      2.00000
    360       0.4519      2.00000
    361       0.4723      2.00000
    362       0.4873      2.00000
    363       0.5025      2.00000
    364       0.5116      2.00000
    365       0.5173      2.00000
    366       0.5618      2.00000
    367       0.8375      2.00000
    368       0.9051      2.00000
    369       0.9158      2.00000
    370       0.9219      2.00000
    371       0.9436      2.00000
    372       0.9824      2.00000
    373       1.0445      2.00000
    374       1.0472      2.00000
    375       1.0649      2.00000
    376       1.0801      2.00000
    377       1.0887      2.00000
    378       1.1026      2.00000
    379       1.1454      2.00000
    380       1.1480      2.00000
    381       1.1527      2.00000
    382       1.1607      2.00000
    383       1.1843      2.00000
    384       1.1892      2.00000
    385       1.1969      2.00000
    386       1.2069      2.00000
    387       1.2236      2.00000
    388       1.2282      2.00000
    389       1.2472      2.00000
    390       1.2571      2.00000
    391       1.2659      2.00000
    392       1.2748      2.00000
    393       1.2847      2.00000
    394       1.2989      2.00000
    395       1.3155      2.00000
    396       1.3294      2.00000
    397       1.3443      2.00000
    398       1.3479      2.00000
    399       1.3501      2.00000
    400       1.3629      2.00000
    401       1.3712      2.00000
    402       1.3915      2.00000
    403       1.4037      2.00000
    404       1.4078      2.00000
    405       1.4375      2.00000
    406       1.4413      2.00000
    407       1.4586      2.00000
    408       1.4716      2.00000
    409       1.4821      2.00000
    410       1.4930      2.00000
    411       1.5037      2.00000
    412       1.5178      2.00000
    413       1.5375      2.00000
    414       1.5491      2.00000
    415       1.5547      2.00000
    416       1.5638      2.00000
    417       1.5776      2.00000
    418       1.5818      2.00000
    419       1.5946      2.00000
    420       1.6097      2.00000
    421       1.6119      2.00000
    422       1.6261      2.00000
    423       1.6371      2.00000
    424       1.6524      2.00000
    425       1.6753      2.00000
    426       1.7314      2.00000
    427       1.7581      2.00000
    428       1.7732      2.00000
    429       1.7939      2.00000
    430       1.8021      2.00000
    431       1.8090      2.00000
    432       1.8214      2.00000
    433       7.6905      0.00000
    434       8.1002      0.00000
    435       8.1366      0.00000
    436       8.2095      0.00000
    437       8.2758      0.00000
    438       8.4197      0.00000
    439       8.4338      0.00000
    440       8.4487      0.00000
    441       8.4761      0.00000
    442       8.4886      0.00000
    443       8.5071      0.00000
    444       8.5511      0.00000
    445       8.5603      0.00000
    446       8.6065      0.00000
    447       8.6157      0.00000
    448       8.6487      0.00000
    449       8.6928      0.00000
    450       8.7548      0.00000
    451       8.7729      0.00000
    452       8.7958      0.00000
    453       8.8050      0.00000
    454       8.8316      0.00000
    455       8.8603      0.00000
    456       8.8799      0.00000
    457       8.8918      0.00000
    458       8.9125      0.00000
    459       8.9227      0.00000
    460       8.9278      0.00000
    461       8.9603      0.00000
    462       8.9675      0.00000
    463       8.9921      0.00000
    464       9.0029      0.00000
    465       9.0288      0.00000
    466       9.0551      0.00000
    467       9.0686      0.00000
    468       9.0801      0.00000
    469       9.1256      0.00000
    470       9.1324      0.00000
    471       9.1449      0.00000
    472       9.1541      0.00000
    473       9.1771      0.00000
    474       9.1854      0.00000
    475       9.2059      0.00000
    476       9.2342      0.00000
    477       9.2391      0.00000
    478       9.2525      0.00000
    479       9.2553      0.00000
    480       9.2783      0.00000
    481       9.3067      0.00000
    482       9.3244      0.00000
    483       9.3271      0.00000
    484       9.3364      0.00000
    485       9.3384      0.00000
    486       9.3513      0.00000
    487       9.3577      0.00000
    488       9.3807      0.00000
    489       9.3948      0.00000
    490       9.4002      0.00000
    491       9.4010      0.00000
    492       9.4215      0.00000
    493       9.4244      0.00000
    494       9.4286      0.00000
    495       9.4445      0.00000
    496       9.4541      0.00000
    497       9.4596      0.00000
    498       9.4737      0.00000
    499       9.4819      0.00000
    500       9.4933      0.00000
    501       9.5015      0.00000
    502       9.5031      0.00000
    503       9.5125      0.00000
    504       9.5396      0.00000
    505       9.5648      0.00000
    506       9.5737      0.00000
    507       9.5861      0.00000
    508       9.6146      0.00000
    509       9.6317      0.00000
    510       9.6499      0.00000
    511       9.6769      0.00000
    512       9.6851      0.00000
    513       9.7152      0.00000
    514       9.7295      0.00000
    515       9.7352      0.00000
    516       9.7566      0.00000
    517       9.7619      0.00000
    518       9.7785      0.00000
    519       9.8100      0.00000
    520       9.8201      0.00000
    521       9.8393      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.376  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.560   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.353
 -0.026   0.033  10.299  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.381  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.26750-16859.41299-15888.18316    27.42903    45.45186   -32.47946
  Hartree  5633.40786  5602.12026  6050.03406    13.12490    26.56022    -5.56884
  E(xc)   -4053.01906 -4053.27384 -4048.67560     0.09905     0.02377    -0.24776
  Local   -2090.10295 -2009.09383 -3351.62070   -38.91200   -71.76520    23.76546
  n-local -2179.83950 -2181.03213 -2195.74292    -0.16312     0.59047     1.00755
  augment  1163.48756  1164.39097  1164.62341    -0.03139    -0.09634     0.82287
  Kinetic 15117.86243 15133.98864 15064.85483    -0.86946    -0.96073    12.21898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.51004   -43.35181   -45.74897     0.67701    -0.19593    -0.48120
  in kB     -46.45879   -42.39257   -44.73668     0.66203    -0.19160    -0.47055
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.549E+01 0.102E+03   -.116E+03 0.280E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   0.106E-04 0.125E-03 0.197E-03
   0.812E+02 -.277E+01 0.951E+02   -.976E+02 0.136E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.459E-03 -.475E-03 0.616E-04
   0.929E+02 0.514E+01 0.107E+03   -.111E+03 0.401E+01 -.134E+03   0.178E+02 -.915E+01 0.268E+02   -.634E-03 -.391E-03 0.149E-03
   -.799E+02 0.439E+01 -.108E+03   0.980E+02 -.135E+02 0.134E+03   -.181E+02 0.915E+01 -.258E+02   0.296E-04 -.765E-04 -.401E-03
   -.856E+02 0.232E+01 -.956E+02   0.102E+03 -.134E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.242E-03 0.432E-04 -.215E-03
   -.896E+02 -.311E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.120E-03 -.130E-04 -.685E-04
   -.520E+02 0.790E+02 0.102E+03   0.527E+02 -.986E+02 -.129E+03   -.646E+00 0.196E+02 0.270E+02   -.163E-03 0.145E-03 -.435E-04
   -.400E+02 0.702E+02 0.907E+02   0.386E+02 -.887E+02 -.119E+03   0.136E+01 0.185E+02 0.281E+02   -.238E-03 0.157E-03 0.687E-04
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.959E+02 -.136E+03   -.478E+00 0.194E+02 0.272E+02   0.594E-04 -.415E-04 0.157E-04
   0.407E+02 -.714E+02 -.110E+03   -.399E+02 0.899E+02 0.139E+03   -.894E+00 -.185E+02 -.282E+02   0.208E-04 0.554E-04 -.729E-04
   0.406E+02 -.726E+02 -.954E+02   -.387E+02 0.912E+02 0.123E+03   -.191E+01 -.186E+02 -.279E+02   0.793E-04 0.922E-04 0.144E-03
   0.443E+02 -.746E+02 -.101E+03   -.435E+02 0.937E+02 0.129E+03   -.862E+00 -.192E+02 -.276E+02   0.456E-03 -.166E-03 0.236E-03
   -.433E+02 -.881E+02 0.102E+03   0.606E+02 0.988E+02 -.128E+03   -.172E+02 -.107E+02 0.267E+02   -.941E-04 -.187E-03 -.160E-03
   -.423E+02 -.706E+02 0.871E+02   0.598E+02 0.783E+02 -.115E+03   -.175E+02 -.770E+01 0.275E+02   0.238E-03 -.236E-03 -.113E-04
   -.418E+02 -.826E+02 0.109E+03   0.587E+02 0.928E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   0.137E-04 -.203E-03 -.192E-04
   0.413E+02 0.769E+02 -.110E+03   -.585E+02 -.860E+02 0.138E+03   0.172E+02 0.912E+01 -.278E+02   0.649E-04 0.117E-03 0.952E-04
   0.445E+02 0.720E+02 -.955E+02   -.621E+02 -.796E+02 0.123E+03   0.176E+02 0.756E+01 -.277E+02   -.141E-03 0.360E-03 0.277E-03
   0.433E+02 0.779E+02 -.101E+03   -.607E+02 -.867E+02 0.128E+03   0.174E+02 0.879E+01 -.274E+02   0.175E-03 -.805E-05 0.921E-06
   -.869E+02 -.150E+01 0.978E+02   0.102E+03 -.953E+01 -.125E+03   -.152E+02 0.110E+02 0.275E+02   -.518E-03 -.347E-03 -.343E-03
   -.100E+03 -.891E+01 0.102E+03   0.118E+03 -.190E+00 -.129E+03   -.176E+02 0.909E+01 0.268E+02   -.265E-03 0.394E-04 0.139E-03
   -.922E+02 -.513E+01 0.104E+03   0.109E+03 -.455E+01 -.131E+03   -.168E+02 0.969E+01 0.271E+02   0.122E-03 0.129E-03 0.545E-04
   0.835E+02 0.199E+01 -.108E+03   -.986E+02 0.871E+01 0.135E+03   0.151E+02 -.107E+02 -.280E+02   0.309E-04 -.497E-04 -.381E-03
   0.982E+02 0.962E+01 -.108E+03   -.115E+03 0.194E+00 0.135E+03   0.167E+02 -.981E+01 -.272E+02   -.250E-03 -.350E-04 0.878E-04
   0.884E+02 0.240E+01 -.993E+02   -.105E+03 0.815E+01 0.127E+03   0.161E+02 -.105E+02 -.274E+02   0.637E-04 -.129E-03 0.194E-03
   0.440E+02 -.833E+02 0.102E+03   -.456E+02 0.104E+03 -.129E+03   0.161E+01 -.207E+02 0.266E+02   0.396E-03 -.214E-03 -.276E-03
   0.586E+02 -.882E+02 0.995E+02   -.601E+02 0.109E+03 -.126E+03   0.151E+01 -.206E+02 0.261E+02   -.251E-03 0.310E-03 0.345E-03
   0.505E+02 -.811E+02 0.104E+03   -.512E+02 0.101E+03 -.130E+03   0.685E+00 -.202E+02 0.268E+02   0.191E-03 -.333E-05 0.399E-03
   -.438E+02 0.774E+02 -.969E+02   0.425E+02 -.973E+02 0.124E+03   0.134E+01 0.199E+02 -.269E+02   0.434E-03 -.218E-03 -.325E-03
   -.569E+02 0.865E+02 -.108E+03   0.587E+02 -.107E+03 0.135E+03   -.186E+01 0.207E+02 -.263E+02   -.165E-03 0.858E-06 0.432E-03
   -.457E+02 0.781E+02 -.976E+02   0.450E+02 -.979E+02 0.125E+03   0.703E+00 0.198E+02 -.270E+02   -.152E-03 -.136E-03 0.172E-05
   0.396E+02 0.833E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.207E-03 0.512E-04 -.750E-04
   0.462E+02 0.926E+02 0.100E+03   -.629E+02 -.104E+03 -.127E+03   0.168E+02 0.118E+02 0.263E+02   0.215E-05 -.272E-03 0.328E-03
   0.422E+02 0.832E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.269E+02   0.192E-03 -.173E-03 0.522E-03
   -.417E+02 -.756E+02 -.912E+02   0.591E+02 0.842E+02 0.118E+03   -.174E+02 -.863E+01 -.266E+02   0.721E-04 0.375E-03 -.566E-03
   -.443E+02 -.908E+02 -.110E+03   0.607E+02 0.103E+03 0.136E+03   -.164E+02 -.121E+02 -.265E+02   -.120E-04 -.376E-03 0.685E-03
   -.432E+02 -.778E+02 -.979E+02   0.605E+02 0.871E+02 0.125E+03   -.173E+02 -.932E+01 -.272E+02   0.114E-03 -.858E-04 0.235E-04
   -.652E+02 -.280E+02 -.724E+01   0.914E+02 0.473E+02 0.825E+01   -.261E+02 -.194E+02 -.100E+01   0.494E-05 -.387E-04 -.275E-03
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 -----------------------------------------------------------------------------------------------
   0.156E+02 0.199E-02 -.901E+02   -.420E-12 -.163E-12 -.412E-12   -.156E+02 -.120E-01 0.901E+02   0.103E-02 -.573E-03 0.159E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75549      0.63166      0.49414         0.001799     -0.000959     -0.000433
      2.91227      0.73855      7.34883        -0.002860     -0.003890     -0.003931
      2.82758      0.66913     14.28101        -0.006295     -0.002862     -0.000168
      2.06165      7.63569      6.32570         0.006413      0.000039      0.004254
      1.86060      7.53415     13.32660         0.000983     -0.000005     -0.005624
      1.90567      7.56149     20.21420         0.000597      0.002107      0.003226
      7.53966      2.14285      0.44244        -0.001009      0.001737      0.000246
      7.46357      2.21303      7.30726        -0.000816     -0.000173     -0.001707
      7.53887      2.13646     14.26607        -0.000342     -0.001970     -0.002305
     -2.70003      6.10398      6.42195        -0.002613      0.001784      0.003949
     -2.64928      6.06887     13.33847         0.003458      0.001856      0.000268
     -2.69836      6.10899     20.22772         0.001156     -0.002575      0.002263
      3.95624      5.44802      0.42134        -0.000322     -0.005126      0.002035
      3.95868      5.33224      7.29674         0.006182     -0.002211      0.001721
      3.95388      5.45415     14.25908        -0.000566      0.000565     -0.004494
      0.83630      2.88656      6.42941         0.000841     -0.001967      0.001311
      0.83199      2.94652     13.34954        -0.001414      0.003692      0.003089
      0.81331      2.87350     20.23612        -0.001340      0.000051     -0.000733
      1.82619      7.52910      3.83503        -0.005934     -0.001691     -0.002748
      1.95205      7.59426     10.82640        -0.002272     -0.004150     -0.001527
      1.90561      7.57265     17.71220         0.000721      0.003011     -0.002487
      2.95104      0.73050      2.99373         0.000872     -0.003700      0.009017
      2.90405      0.71583      9.85414        -0.002366      0.003215     -0.001578
      2.91986      0.72640     16.78258         0.002693      0.000631     -0.001645
     -2.81472      6.21545      3.92564         0.002001     -0.003064     -0.000865
     -2.80056      6.19095     10.84594        -0.002574      0.002004     -0.002736
     -2.76669      6.17005     17.72572         0.000421      0.000687      0.000772
      7.46088      2.15010      2.94155         0.002823     -0.003747     -0.000019
      7.60678      2.07059      9.80724        -0.000332     -0.000397      0.001676
      7.49257      2.13225     16.76855        -0.002274     -0.000858     -0.001259
      0.85225      2.76478      3.93036         0.001025      0.003206      0.002587
      0.84581      2.74282     10.85860        -0.000052     -0.005595     -0.004752
      0.83650      2.78559     17.73475         0.005767     -0.002101      0.001589
      3.94789      5.35635      2.91884         0.005737      0.001598     -0.010005
      3.94003      5.55664      9.79058        -0.002813      0.000507      0.003982
      3.95070      5.41720     16.76200         0.001881     -0.000641     -0.000365
     -0.83852      4.03251      1.72012         0.001639      0.001172      0.002313
     -0.84333      4.04180      8.61371        -0.004792     -0.003190      0.001105
     -0.84739      4.03429     15.53378         0.001874     -0.003675     -0.000712
      5.63917      4.24170      5.12755         0.000743      0.001349      0.000172
      5.62084      4.24336     12.05170        -0.000562      0.000733     -0.002616
      5.62862      4.24277     18.95157        -0.001643     -0.000448      0.002094
      1.71344      5.50368      1.66142        -0.002695      0.004474      0.000857
      1.71480      5.54323      8.54343         0.002630     -0.002468      0.004242
      1.71277      5.51475     15.50636         0.002243      0.000258     -0.004829
      3.08824      2.79069      5.17371        -0.002095     -0.001230      0.005180
      3.07511      2.74261     12.09965         0.001205      0.002675     -0.002784
      3.06383      2.73538     18.99499         0.003344     -0.004067      0.000792
     -0.85902      6.98921      1.71134        -0.001515      0.005074      0.000731
     -0.87598      6.99022      8.59584         0.002491     -0.002165      0.003088
     -0.85087      6.99183     15.52367         0.000575     -0.001889     -0.002083
      5.67422      1.29375      5.11857         0.001840     -0.001543     -0.000255
      5.65860      1.28129     12.07113        -0.002348      0.006880     -0.000078
      5.64317      1.28095     18.96802         0.003457     -0.000797      0.002437
      5.00257      1.03610      1.59397         0.002886     -0.003114     -0.003231
      5.06802      1.00490      8.60712        -0.000071      0.000114     -0.002829
      5.02679      1.03344     15.46615        -0.001036      0.005746      0.001011
     -0.21916      7.26713      5.25433         0.000499     -0.001577      0.003674
     -0.25068      7.25013     12.00772        -0.001436     -0.004511      0.002333
     -0.25033      7.24421     18.96888         0.000851     -0.001473      0.000726
      6.15166      3.85614      1.66220        -0.001813      0.001094      0.001162
      6.15381      3.82403      8.70701         0.003456      0.004676      0.002321
      6.14898      3.83222     15.50760        -0.000891     -0.002367      0.000497
     -1.36172      4.48754      5.05576         0.002876     -0.000347      0.001378
     -1.37031      4.42365     11.95368        -0.001303      0.001693      0.000506
     -1.36824      4.43991     18.91656         0.005654      0.002557     -0.002609
      3.14808      3.37898      1.61938         0.004913     -0.000531      0.002512
      3.15514      3.41799      8.69135        -0.007279     -0.000761     -0.000648
      3.16689      3.40277     15.49173        -0.000160     -0.001441      0.001645
      1.60074      4.86943      5.10668        -0.001679      0.002272     -0.000968
      1.64413      4.86929     11.96961         0.001259      0.001298      0.000864
      1.62263      4.85854     18.93765        -0.003169      0.001146     -0.000836
      4.74922      8.26794      1.96821         0.001642     -0.000242     -0.000074
      0.05768      0.00061      8.32838        -0.004223      0.002601     -0.003544
      0.00458     -0.00070     15.73503         0.000361      0.000886     -0.001867
      4.67892      8.26633      5.28381        -0.000886     -0.002740      0.001607
      0.00942      0.00237     12.43666        -0.003278     -0.001878     -0.003249
      4.77405      8.27062     19.19070        -0.000979      0.001329      0.003188
      1.17544      2.05983      1.69437         0.001069      0.001028     -0.001920
      1.20443      2.06209      8.64025        -0.002710      0.001140     -0.003066
      1.20361      2.07809     15.50793        -0.000745     -0.000474      0.005766
      3.60973      6.05884      5.07842         0.001152      0.003366      0.000093
      3.60469      6.23125     12.03915         0.000144     -0.003084      0.004893
      3.57701      6.19850     18.94284         0.000522      0.001288      0.000163
      7.14537      0.01169      1.66599         0.002723      0.000838     -0.003619
      2.45840      8.26218      8.61142         0.000992      0.003276     -0.004946
      2.38005      8.27077     15.49737         0.001123      0.001689      0.003278
      2.34765      0.00913      5.18061         0.000905     -0.003412     -0.006100
     -2.40715      8.27207     12.05594        -0.001537     -0.001999      0.003971
      2.39176      0.00290     18.96673        -0.003940      0.000617      0.001493
     -3.58961      6.22180      1.67596         0.002443     -0.001484     -0.005504
     -3.57892      6.20223      8.62512        -0.002412      0.000716     -0.001188
     -3.57046      6.19506     15.49924         0.000483      0.002180      0.005880
     -1.20875      2.15778      5.10611         0.003236     -0.001462     -0.001666
     -1.16753      2.04762     12.05044        -0.003279      0.000272      0.001589
     -1.19635      2.07579     18.95361         0.002844      0.000806      0.001454
     -0.03468      5.48053      6.87720        -0.002440      0.002589     -0.007196
     -0.00561      5.49866     13.77346         0.001121      0.002066      0.003252
     -0.01533      5.49650     20.69636        -0.001483     -0.002402     -0.003113
      4.80911      2.76371      6.88214         0.002017      0.004716     -0.004431
      4.79753      2.77335     13.77394         0.001612     -0.000784      0.008426
      4.80217      2.78769     20.66154         0.002727     -0.004538     -0.001406
      4.76714      2.72785      3.40268        -0.001268      0.006121     -0.001993
      4.75950      2.71128     10.36288        -0.001080     -0.005527      0.002049
      4.76645      2.74156     17.23866        -0.000572      0.000851      0.002280
      0.05016      5.58835      3.39836         0.003048      0.007810      0.001084
      0.02400      5.54150     10.29104         0.002504     -0.000884      0.005763
      0.01735      5.52974     17.21692        -0.001452      0.002209      0.007852
      3.65765      0.24591      1.69703         0.002000      0.004374      0.001753
      3.69726      0.25419      8.59868        -0.000980     -0.002183     -0.000779
      3.67570      0.24848     15.51231        -0.000156     -0.003697     -0.003127
      1.13697      8.03535      5.13478        -0.002700     -0.003935      0.002445
      1.10764      8.01951     12.06053         0.000584      0.002273     -0.002361
      1.10482      8.02183     18.96749         0.002092     -0.002875     -0.001297
      7.50038      3.06970      1.69040         0.001745     -0.000098      0.002907
      7.51140      3.05576      8.61080        -0.001505     -0.001650     -0.002194
      7.50488      3.05461     15.51992         0.000425      0.001495     -0.001614
     -2.72898      5.24140      5.13146         0.001183      0.001340      0.002112
     -2.71745      5.20907     12.04748         0.003474      0.002315     -0.003660
     -2.72128      5.22104     18.95448         0.001396      0.000620      0.000530
      3.15478      4.93945      1.65097        -0.004907      0.000443     -0.000515
      3.15980      4.97573      8.58054         0.001633      0.001061      0.000334
      3.16150      4.96589     15.50403        -0.000582      0.000282     -0.003703
      1.62791      3.30636      5.16180        -0.001280     -0.000753      0.003456
      1.63341      3.31109     12.07040        -0.004347      0.000223     -0.001720
      1.61796      3.29625     18.97698         0.002734      0.000815     -0.000518
      3.95559      8.19773      5.94615        -0.003226     -0.001795     -0.006864
      0.00075     -0.00184     13.41489        -0.000729      0.000035     -0.002286
      4.76072      8.27028     20.16883         0.000980      0.000678      0.002850
      4.69877      8.26226      2.94892        -0.000499     -0.001223     -0.001032
      0.21177      0.01768      7.35851        -0.013833      0.000258     -0.001895
     -4.77493      8.27040     16.71352        -0.003011     -0.000111     -0.001785
 -----------------------------------------------------------------------------------
    total drift:                                0.007434     -0.010593      0.002961


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61383619 eV

  energy  without entropy=     -934.61383619  energy(sigma->0) =     -934.61383619
 
 d Force = 0.5437550E-04[ 0.490E-04, 0.597E-04]  d Energy = 0.5486167E-04-0.486E-06
 d Force =-0.4023481E-01[-0.403E-01,-0.402E-01]  d Ewald  =-0.4023506E-01 0.252E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.51004      0.67701     -0.48120
      0.67701    -43.35181     -0.19593
     -0.48120     -0.19593    -45.74897
  FORCES: max atom, RMS     0.013965    0.004945
  FORCE total and by dimension    0.056814    0.013833
  Stress total and by dimension   78.936737   47.510045
 Conjugate gradient step on ions:
 trial-energy change:   -0.000055  1 .order   -0.000054   -0.000060   -0.000049
  (g-gl).g = 0.813E-04      g.g   = 0.804E-04  gl.gl    = 0.219E-03
 g(Force)  = 0.804E-04   g(Stress)= 0.000E+00 ortho     =-0.264E-05
 gamma     =   0.37031
 trial     =   0.75235
 opt step  =   3.00941  (harmonic =   4.18839) maximal distance =0.00069231
 next E    =  -934.613948   (d E  =  -0.00017)


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


    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   :      61352.80 KBytes
  max/ min on nodes  :       5747.68       4787.86

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    7.90: real time    7.95


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.8975712E-04  (-0.8234241E-02)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8617806 magnetization 

 Broyden mixing:
  rms(total) = 0.70672E-02    rms(broyden)= 0.70317E-02
  rms(prec ) = 0.71807E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.27432000
  -Hartree energ DENC   =    -17285.65221227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61771113
  PAW double counting   =    101752.40476448  -101748.67447598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68261647
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61374673 eV

  energy without entropy =     -934.61374673  energy(sigma->0) =     -934.61374673


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




----------------------------------------- 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    0.73: 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  :  4176
 total energy-change (2. order) :-0.2044673E-03  (-0.2351533E-03)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8617925 magnetization 

 Broyden mixing:
  rms(total) = 0.28835E-02    rms(broyden)= 0.28738E-02
  rms(prec ) = 0.30129E-02
  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  =    -49545.27432000
  -Hartree energ DENC   =    -17285.65403749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61768445
  PAW double counting   =    101753.77697935  -101750.04733388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68032601
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61395120 eV

  energy without entropy =     -934.61395120  energy(sigma->0) =     -934.61395120


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




----------------------------------------- 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    0.91: 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  :  5106
 total energy-change (2. order) : 0.1829765E-04  (-0.7281818E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8617512 magnetization 

 Broyden mixing:
  rms(total) = 0.17108E-02    rms(broyden)= 0.17094E-02
  rms(prec ) = 0.17963E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6032
  1.0305  2.1760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.27432000
  -Hartree energ DENC   =    -17285.66554331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61825576
  PAW double counting   =    101754.10157457  -101750.37220279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.66909952
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61393290 eV

  energy without entropy =     -934.61393290  energy(sigma->0) =     -934.61393290


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




----------------------------------------- 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    0.75: 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    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4246
 total energy-change (2. order) : 0.3346271E-05  (-0.3959739E-05)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8617335 magnetization 

 Broyden mixing:
  rms(total) = 0.50898E-03    rms(broyden)= 0.50818E-03
  rms(prec ) = 0.54058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3770
  2.1620  0.9845  0.9845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.27432000
  -Hartree energ DENC   =    -17285.67009672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61829863
  PAW double counting   =    101754.50797518  -101750.77861449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.66457454
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61392956 eV

  energy without entropy =     -934.61392956  energy(sigma->0) =     -934.61392956


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




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

 eigenvalue-minimisations  :  2756
 total energy-change (2. order) : 0.9271753E-06  (-0.3055700E-06)
 number of electron     864.0000116 magnetization 
 augmentation part      122.8617335 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.27432000
  -Hartree energ DENC   =    -17285.66825422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61818915
  PAW double counting   =    101754.55584413  -101750.82641678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.66637329
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61392863 eV

  energy without entropy =     -934.61392863  energy(sigma->0) =     -934.61392863


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




 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 -71.4917       2 -71.4911       3 -71.4737       4 -71.5792       5 -71.4680
       6 -71.4762       7 -71.5188       8 -71.4710       9 -71.4840      10 -71.5387
      11 -71.4581      12 -71.4661      13 -71.5347      14 -71.4762      15 -71.4838
      16 -71.5193      17 -71.4812      18 -71.4663      19 -71.4993      20 -71.5111
      21 -71.5099      22 -71.4834      23 -71.5026      24 -71.4584      25 -71.5730
      26 -71.5044      27 -71.4931      28 -71.5047      29 -71.5052      30 -71.4636
      31 -71.5448      32 -71.5055      33 -71.4854      34 -71.5381      35 -71.4795
      36 -71.4556      37 -71.7146      38 -71.7433      39 -71.6920      40 -71.7766
      41 -71.7222      42 -71.7222      43 -71.7368      44 -71.7383      45 -71.6906
      46 -71.7487      47 -71.7335      48 -71.7194      49 -71.7327      50 -71.7332
      51 -71.6893      52 -71.6871      53 -71.7440      54 -71.7247      55 -71.7094
      56 -71.7039      57 -71.6868      58 -71.6874      59 -71.7025      60 -71.7031
      61 -71.7038      62 -71.7038      63 -71.6867      64 -71.8130      65 -71.6879
      66 -71.6995      67 -71.7038      68 -71.6991      69 -71.6858      70 -71.7732
      71 -71.7000      72 -71.6957      73 -71.1029      74 -71.0145      75 -71.1898
      76 -71.2636      77 -71.0836      78 -71.1999      79 -44.6201      80 -44.5826
      81 -44.6011      82 -44.7249      83 -44.6148      84 -44.5941      85 -44.5973
      86 -44.6675      87 -44.6092      88 -44.8490      89 -44.6046      90 -44.6110
      91 -44.6391      92 -44.5565      93 -44.5984      94 -44.6352      95 -44.6061
      96 -44.5956      97 -44.8612      98 -44.9366      99 -44.9111     100 -44.9393
     101 -44.8033     102 -44.7992     103 -44.9215     104 -44.8731     105 -44.8860
     106 -44.8412     107 -44.8668     108 -44.8144     109 -86.5544     110 -86.5560
     111 -86.5235     112 -86.5693     113 -86.5508     114 -86.5493     115 -86.5531
     116 -86.5531     117 -86.5276     118 -86.6175     119 -86.5406     120 -86.5408
     121 -86.5701     122 -86.5473     123 -86.5247     124 -86.5881     125 -86.5492
     126 -86.5402     127 -36.0978     128 -35.7511     129 -35.9382     130 -35.6692
     131 -35.6321     132 -35.9133
 
 
 
 E-fermi :   2.0603     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0501      2.00000
      2     -36.0442      2.00000
      3     -36.0302      2.00000
      4     -36.0242      2.00000
      5     -36.0008      2.00000
      6     -35.9932      2.00000
      7     -35.9929      2.00000
      8     -35.9773      2.00000
      9     -35.9600      2.00000
     10     -35.9587      2.00000
     11     -35.9337      2.00000
     12     -35.9241      2.00000
     13     -35.9219      2.00000
     14     -35.8540      2.00000
     15     -35.7869      2.00000
     16     -35.7672      2.00000
     17     -35.7616      2.00000
     18     -35.7433      2.00000
     19     -35.7370      2.00000
     20     -35.7351      2.00000
     21     -35.7337      2.00000
     22     -35.7293      2.00000
     23     -35.7269      2.00000
     24     -35.7253      2.00000
     25     -35.7241      2.00000
     26     -35.7226      2.00000
     27     -35.7214      2.00000
     28     -35.7197      2.00000
     29     -35.7080      2.00000
     30     -35.6834      2.00000
     31     -18.3416      2.00000
     32     -18.3077      2.00000
     33     -18.3049      2.00000
     34     -18.2969      2.00000
     35     -18.2703      2.00000
     36     -18.2609      2.00000
     37     -18.2530      2.00000
     38     -18.2516      2.00000
     39     -18.2428      2.00000
     40     -18.2254      2.00000
     41     -18.2190      2.00000
     42     -18.1783      2.00000
     43     -18.1681      2.00000
     44     -18.1595      2.00000
     45     -18.1553      2.00000
     46     -18.1419      2.00000
     47     -18.0726      2.00000
     48     -18.0649      2.00000
     49     -17.5667      2.00000
     50     -17.4490      2.00000
     51     -17.4481      2.00000
     52     -17.3309      2.00000
     53     -17.2927      2.00000
     54     -17.2715      2.00000
     55     -17.2561      2.00000
     56     -17.2517      2.00000
     57     -17.2392      2.00000
     58     -17.2330      2.00000
     59     -17.2247      2.00000
     60     -17.2242      2.00000
     61     -17.2187      2.00000
     62     -17.2020      2.00000
     63     -17.1916      2.00000
     64     -17.1840      2.00000
     65     -17.1815      2.00000
     66     -17.1627      2.00000
     67     -17.1595      2.00000
     68     -17.1525      2.00000
     69     -17.1309      2.00000
     70     -17.1241      2.00000
     71     -17.1157      2.00000
     72     -17.1100      2.00000
     73     -17.0980      2.00000
     74     -17.0907      2.00000
     75     -17.0838      2.00000
     76     -17.0800      2.00000
     77     -17.0759      2.00000
     78     -17.0734      2.00000
     79     -17.0674      2.00000
     80     -17.0560      2.00000
     81     -17.0554      2.00000
     82     -17.0514      2.00000
     83     -17.0441      2.00000
     84     -17.0396      2.00000
     85     -17.0364      2.00000
     86     -17.0327      2.00000
     87     -17.0249      2.00000
     88     -17.0050      2.00000
     89     -16.9971      2.00000
     90     -16.9841      2.00000
     91     -16.9767      2.00000
     92     -16.9633      2.00000
     93     -16.9604      2.00000
     94     -16.9539      2.00000
     95     -16.9358      2.00000
     96     -16.9153      2.00000
     97     -16.9004      2.00000
     98     -16.8972      2.00000
     99     -16.8949      2.00000
    100     -16.8905      2.00000
    101     -16.8871      2.00000
    102     -16.8844      2.00000
    103     -16.8785      2.00000
    104     -16.8760      2.00000
    105     -16.8701      2.00000
    106     -16.8698      2.00000
    107     -16.8648      2.00000
    108     -16.8597      2.00000
    109     -16.8556      2.00000
    110     -16.8534      2.00000
    111     -16.8467      2.00000
    112     -16.8381      2.00000
    113     -16.8358      2.00000
    114     -16.8333      2.00000
    115     -16.8231      2.00000
    116     -16.8091      2.00000
    117     -16.8016      2.00000
    118     -16.7973      2.00000
    119     -16.7923      2.00000
    120     -16.7838      2.00000
    121     -16.7743      2.00000
    122     -16.7436      2.00000
    123     -16.7310      2.00000
    124     -16.7060      2.00000
    125     -16.6956      2.00000
    126     -16.6925      2.00000
    127     -16.6869      2.00000
    128     -16.6839      2.00000
    129     -16.6831      2.00000
    130     -16.6747      2.00000
    131     -16.6437      2.00000
    132     -16.6411      2.00000
    133     -16.6374      2.00000
    134     -16.6269      2.00000
    135     -16.6109      2.00000
    136     -16.6026      2.00000
    137     -16.5980      2.00000
    138     -16.5959      2.00000
    139     -15.5905      2.00000
    140     -15.4547      2.00000
    141     -15.4447      2.00000
    142     -15.4402      2.00000
    143     -15.4239      2.00000
    144     -15.3932      2.00000
    145     -15.3841      2.00000
    146     -15.3819      2.00000
    147     -15.3762      2.00000
    148     -15.3724      2.00000
    149     -15.3626      2.00000
    150     -15.3465      2.00000
    151     -15.3261      2.00000
    152     -15.3234      2.00000
    153     -15.3135      2.00000
    154     -15.3063      2.00000
    155     -15.2769      2.00000
    156     -15.2545      2.00000
    157     -15.2448      2.00000
    158     -15.2335      2.00000
    159     -15.2302      2.00000
    160     -15.2255      2.00000
    161     -15.2079      2.00000
    162     -15.2062      2.00000
    163     -15.2023      2.00000
    164     -15.1974      2.00000
    165     -15.1896      2.00000
    166     -15.1858      2.00000
    167     -15.1852      2.00000
    168     -15.1749      2.00000
    169     -15.1717      2.00000
    170     -15.1695      2.00000
    171     -15.1645      2.00000
    172     -15.1565      2.00000
    173     -15.1450      2.00000
    174     -15.1425      2.00000
    175     -15.1303      2.00000
    176     -15.1019      2.00000
    177     -15.0967      2.00000
    178     -15.0925      2.00000
    179     -15.0889      2.00000
    180     -15.0850      2.00000
    181     -15.0811      2.00000
    182     -15.0578      2.00000
    183     -15.0554      2.00000
    184     -15.0496      2.00000
    185     -15.0425      2.00000
    186     -15.0376      2.00000
    187     -15.0324      2.00000
    188     -15.0140      2.00000
    189     -15.0098      2.00000
    190     -14.9561      2.00000
    191     -14.9487      2.00000
    192     -14.9349      2.00000
    193     -14.9071      2.00000
    194     -14.8008      2.00000
    195     -14.7485      2.00000
    196     -14.6574      2.00000
    197     -14.6518      2.00000
    198     -14.5318      2.00000
    199      -5.3331      2.00000
    200      -5.1877      2.00000
    201      -5.1793      2.00000
    202      -5.0069      2.00000
    203      -5.0042      2.00000
    204      -4.9389      2.00000
    205      -4.9316      2.00000
    206      -4.9228      2.00000
    207      -4.9111      2.00000
    208      -4.9055      2.00000
    209      -4.8964      2.00000
    210      -4.8588      2.00000
    211      -4.8480      2.00000
    212      -4.8305      2.00000
    213      -4.8292      2.00000
    214      -4.8258      2.00000
    215      -4.8123      2.00000
    216      -4.8090      2.00000
    217      -3.2016      2.00000
    218      -3.1361      2.00000
    219      -3.0849      2.00000
    220      -3.0737      2.00000
    221      -3.0376      2.00000
    222      -3.0265      2.00000
    223      -3.0253      2.00000
    224      -3.0195      2.00000
    225      -3.0108      2.00000
    226      -2.9972      2.00000
    227      -2.9930      2.00000
    228      -2.9874      2.00000
    229      -2.9812      2.00000
    230      -2.9770      2.00000
    231      -2.9603      2.00000
    232      -2.9339      2.00000
    233      -2.9286      2.00000
    234      -2.9255      2.00000
    235      -2.8695      2.00000
    236      -2.8602      2.00000
    237      -2.7989      2.00000
    238      -2.7849      2.00000
    239      -2.7769      2.00000
    240      -2.7562      2.00000
    241      -2.7500      2.00000
    242      -2.7257      2.00000
    243      -2.7018      2.00000
    244      -2.6577      2.00000
    245      -2.6541      2.00000
    246      -2.6427      2.00000
    247      -2.6400      2.00000
    248      -2.6268      2.00000
    249      -2.6061      2.00000
    250      -2.6008      2.00000
    251      -2.5760      2.00000
    252      -2.5671      2.00000
    253      -2.5553      2.00000
    254      -2.5502      2.00000
    255      -2.5447      2.00000
    256      -2.5442      2.00000
    257      -2.4984      2.00000
    258      -2.4816      2.00000
    259      -2.4796      2.00000
    260      -2.4723      2.00000
    261      -2.4634      2.00000
    262      -2.4580      2.00000
    263      -2.4395      2.00000
    264      -2.4359      2.00000
    265      -2.4340      2.00000
    266      -2.4213      2.00000
    267      -2.4076      2.00000
    268      -2.4067      2.00000
    269      -2.3827      2.00000
    270      -2.3575      2.00000
    271      -2.3397      2.00000
    272      -2.2975      2.00000
    273      -2.2727      2.00000
    274      -2.0915      2.00000
    275      -2.0032      2.00000
    276      -1.7880      2.00000
    277      -1.1175      2.00000
    278      -1.1009      2.00000
    279      -1.0662      2.00000
    280      -1.0565      2.00000
    281      -1.0499      2.00000
    282      -1.0247      2.00000
    283      -0.8953      2.00000
    284      -0.8749      2.00000
    285      -0.8702      2.00000
    286      -0.8626      2.00000
    287      -0.7952      2.00000
    288      -0.7901      2.00000
    289      -0.7492      2.00000
    290      -0.7432      2.00000
    291      -0.7203      2.00000
    292      -0.6972      2.00000
    293      -0.6912      2.00000
    294      -0.6872      2.00000
    295      -0.6809      2.00000
    296      -0.6628      2.00000
    297      -0.6531      2.00000
    298      -0.6178      2.00000
    299      -0.5381      2.00000
    300      -0.5228      2.00000
    301      -0.5166      2.00000
    302      -0.5123      2.00000
    303      -0.5001      2.00000
    304      -0.4950      2.00000
    305      -0.4896      2.00000
    306      -0.4712      2.00000
    307      -0.4664      2.00000
    308      -0.4652      2.00000
    309      -0.4625      2.00000
    310      -0.4491      2.00000
    311      -0.4314      2.00000
    312      -0.4074      2.00000
    313      -0.4001      2.00000
    314      -0.3919      2.00000
    315      -0.3798      2.00000
    316      -0.3644      2.00000
    317      -0.3498      2.00000
    318      -0.3455      2.00000
    319      -0.3407      2.00000
    320      -0.3305      2.00000
    321      -0.3166      2.00000
    322      -0.2972      2.00000
    323      -0.2871      2.00000
    324      -0.2785      2.00000
    325      -0.2672      2.00000
    326      -0.2661      2.00000
    327      -0.2551      2.00000
    328      -0.2442      2.00000
    329      -0.0674      2.00000
    330      -0.0593      2.00000
    331       0.0070      2.00000
    332       0.0166      2.00000
    333       0.0371      2.00000
    334       0.0381      2.00000
    335       0.0451      2.00000
    336       0.0480      2.00000
    337       0.0542      2.00000
    338       0.0836      2.00000
    339       0.0978      2.00000
    340       0.1103      2.00000
    341       0.1208      2.00000
    342       0.1360      2.00000
    343       0.1392      2.00000
    344       0.1757      2.00000
    345       0.1805      2.00000
    346       0.1856      2.00000
    347       0.1910      2.00000
    348       0.1992      2.00000
    349       0.2029      2.00000
    350       0.2059      2.00000
    351       0.2305      2.00000
    352       0.2435      2.00000
    353       0.2559      2.00000
    354       0.2627      2.00000
    355       0.2704      2.00000
    356       0.2800      2.00000
    357       0.2934      2.00000
    358       0.2962      2.00000
    359       0.3799      2.00000
    360       0.3962      2.00000
    361       0.4088      2.00000
    362       0.4112      2.00000
    363       0.4267      2.00000
    364       0.4555      2.00000
    365       0.4889      2.00000
    366       0.6817      2.00000
    367       0.8764      2.00000
    368       0.9302      2.00000
    369       0.9343      2.00000
    370       0.9411      2.00000
    371       0.9566      2.00000
    372       0.9705      2.00000
    373       0.9755      2.00000
    374       0.9991      2.00000
    375       1.0010      2.00000
    376       1.0143      2.00000
    377       1.0337      2.00000
    378       1.0415      2.00000
    379       1.0646      2.00000
    380       1.1257      2.00000
    381       1.1423      2.00000
    382       1.1886      2.00000
    383       1.1953      2.00000
    384       1.2042      2.00000
    385       1.2336      2.00000
    386       1.2392      2.00000
    387       1.2442      2.00000
    388       1.2492      2.00000
    389       1.2550      2.00000
    390       1.2628      2.00000
    391       1.2675      2.00000
    392       1.2709      2.00000
    393       1.2821      2.00000
    394       1.2864      2.00000
    395       1.3013      2.00000
    396       1.3076      2.00000
    397       1.3211      2.00000
    398       1.3274      2.00000
    399       1.3537      2.00000
    400       1.3712      2.00000
    401       1.3786      2.00000
    402       1.4071      2.00000
    403       1.4121      2.00000
    404       1.4242      2.00000
    405       1.4269      2.00000
    406       1.4389      2.00000
    407       1.4612      2.00000
    408       1.4778      2.00000
    409       1.4859      2.00000
    410       1.5250      2.00000
    411       1.5354      2.00000
    412       1.5412      2.00000
    413       1.5726      2.00000
    414       1.5848      2.00000
    415       1.6324      2.00000
    416       1.6354      2.00000
    417       1.6469      2.00000
    418       1.6529      2.00000
    419       1.6558      2.00000
    420       1.6808      2.00000
    421       1.6886      2.00000
    422       1.6938      2.00000
    423       1.6964      2.00000
    424       1.7041      2.00000
    425       1.7113      2.00000
    426       1.7290      2.00000
    427       1.7411      2.00000
    428       1.7448      2.00000
    429       1.7631      2.00000
    430       1.7846      2.00000
    431       1.8008      2.00000
    432       1.8066      2.00000
    433       7.1319      0.00000
    434       7.7447      0.00000
    435       7.7931      0.00000
    436       8.1713      0.00000
    437       8.4083      0.00000
    438       8.4505      0.00000
    439       8.4940      0.00000
    440       8.5043      0.00000
    441       8.5409      0.00000
    442       8.5514      0.00000
    443       8.5683      0.00000
    444       8.5843      0.00000
    445       8.5904      0.00000
    446       8.6157      0.00000
    447       8.6332      0.00000
    448       8.6638      0.00000
    449       8.6860      0.00000
    450       8.7021      0.00000
    451       8.7209      0.00000
    452       8.7304      0.00000
    453       8.7345      0.00000
    454       8.7399      0.00000
    455       8.7723      0.00000
    456       8.8212      0.00000
    457       8.8840      0.00000
    458       8.9320      0.00000
    459       8.9473      0.00000
    460       8.9597      0.00000
    461       9.0185      0.00000
    462       9.0271      0.00000
    463       9.0407      0.00000
    464       9.0435      0.00000
    465       9.0510      0.00000
    466       9.0721      0.00000
    467       9.0763      0.00000
    468       9.0851      0.00000
    469       9.0928      0.00000
    470       9.1208      0.00000
    471       9.1444      0.00000
    472       9.1555      0.00000
    473       9.1834      0.00000
    474       9.2004      0.00000
    475       9.2141      0.00000
    476       9.2339      0.00000
    477       9.2454      0.00000
    478       9.2487      0.00000
    479       9.2584      0.00000
    480       9.2608      0.00000
    481       9.2726      0.00000
    482       9.2781      0.00000
    483       9.2968      0.00000
    484       9.3037      0.00000
    485       9.3286      0.00000
    486       9.3295      0.00000
    487       9.3468      0.00000
    488       9.3702      0.00000
    489       9.3877      0.00000
    490       9.4541      0.00000
    491       9.4705      0.00000
    492       9.4959      0.00000
    493       9.5029      0.00000
    494       9.5149      0.00000
    495       9.5274      0.00000
    496       9.5354      0.00000
    497       9.5425      0.00000
    498       9.5481      0.00000
    499       9.5548      0.00000
    500       9.5636      0.00000
    501       9.5699      0.00000
    502       9.5769      0.00000
    503       9.5934      0.00000
    504       9.6081      0.00000
    505       9.6152      0.00000
    506       9.6202      0.00000
    507       9.6317      0.00000
    508       9.6390      0.00000
    509       9.6592      0.00000
    510       9.6707      0.00000
    511       9.6752      0.00000
    512       9.6800      0.00000
    513       9.6960      0.00000
    514       9.7020      0.00000
    515       9.7101      0.00000
    516       9.7249      0.00000
    517       9.7354      0.00000
    518       9.7450      0.00000
    519       9.7754      0.00000
    520       9.7949      0.00000
    521       9.8180      0.00000
    522       9.8723      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0501      2.00000
      2     -36.0442      2.00000
      3     -36.0302      2.00000
      4     -36.0241      2.00000
      5     -36.0008      2.00000
      6     -35.9932      2.00000
      7     -35.9929      2.00000
      8     -35.9773      2.00000
      9     -35.9600      2.00000
     10     -35.9588      2.00000
     11     -35.9337      2.00000
     12     -35.9241      2.00000
     13     -35.9219      2.00000
     14     -35.8540      2.00000
     15     -35.7869      2.00000
     16     -35.7672      2.00000
     17     -35.7616      2.00000
     18     -35.7433      2.00000
     19     -35.7370      2.00000
     20     -35.7351      2.00000
     21     -35.7337      2.00000
     22     -35.7293      2.00000
     23     -35.7269      2.00000
     24     -35.7253      2.00000
     25     -35.7241      2.00000
     26     -35.7226      2.00000
     27     -35.7214      2.00000
     28     -35.7197      2.00000
     29     -35.7080      2.00000
     30     -35.6834      2.00000
     31     -18.3412      2.00000
     32     -18.3062      2.00000
     33     -18.3038      2.00000
     34     -18.2942      2.00000
     35     -18.2863      2.00000
     36     -18.2764      2.00000
     37     -18.2717      2.00000
     38     -18.2527      2.00000
     39     -18.2310      2.00000
     40     -18.2224      2.00000
     41     -18.2166      2.00000
     42     -18.2055      2.00000
     43     -18.1662      2.00000
     44     -18.1612      2.00000
     45     -18.1321      2.00000
     46     -18.1251      2.00000
     47     -18.1159      2.00000
     48     -18.0284      2.00000
     49     -17.4202      2.00000
     50     -17.3988      2.00000
     51     -17.3728      2.00000
     52     -17.3634      2.00000
     53     -17.3486      2.00000
     54     -17.3466      2.00000
     55     -17.3099      2.00000
     56     -17.2500      2.00000
     57     -17.2406      2.00000
     58     -17.2292      2.00000
     59     -17.2212      2.00000
     60     -17.2205      2.00000
     61     -17.2151      2.00000
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    205      -4.9947      2.00000
    206      -4.9328      2.00000
    207      -4.9319      2.00000
    208      -4.9256      2.00000
    209      -4.9204      2.00000
    210      -4.9051      2.00000
    211      -4.8607      2.00000
    212      -4.8472      2.00000
    213      -4.8228      2.00000
    214      -4.7935      2.00000
    215      -4.7897      2.00000
    216      -4.7404      2.00000
    217      -3.3632      2.00000
    218      -3.2723      2.00000
    219      -3.2445      2.00000
    220      -3.2150      2.00000
    221      -3.1975      2.00000
    222      -3.1886      2.00000
    223      -3.0912      2.00000
    224      -3.0076      2.00000
    225      -2.9886      2.00000
    226      -2.9866      2.00000
    227      -2.9663      2.00000
    228      -2.9636      2.00000
    229      -2.9574      2.00000
    230      -2.9358      2.00000
    231      -2.9059      2.00000
    232      -2.8881      2.00000
    233      -2.8847      2.00000
    234      -2.8679      2.00000
    235      -2.8615      2.00000
    236      -2.8511      2.00000
    237      -2.8484      2.00000
    238      -2.8263      2.00000
    239      -2.8131      2.00000
    240      -2.8017      2.00000
    241      -2.7952      2.00000
    242      -2.7839      2.00000
    243      -2.7338      2.00000
    244      -2.6686      2.00000
    245      -2.6610      2.00000
    246      -2.6439      2.00000
    247      -2.6332      2.00000
    248      -2.6311      2.00000
    249      -2.6189      2.00000
    250      -2.6033      2.00000
    251      -2.5922      2.00000
    252      -2.5814      2.00000
    253      -2.5613      2.00000
    254      -2.5403      2.00000
    255      -2.5005      2.00000
    256      -2.4900      2.00000
    257      -2.4652      2.00000
    258      -2.4513      2.00000
    259      -2.4412      2.00000
    260      -2.4355      2.00000
    261      -2.4249      2.00000
    262      -2.4200      2.00000
    263      -2.4063      2.00000
    264      -2.3924      2.00000
    265      -2.3693      2.00000
    266      -2.3563      2.00000
    267      -2.3411      2.00000
    268      -2.3354      2.00000
    269      -2.3288      2.00000
    270      -2.3205      2.00000
    271      -2.2610      2.00000
    272      -2.2530      2.00000
    273      -2.1917      2.00000
    274      -2.0837      2.00000
    275      -1.9834      2.00000
    276      -1.7763      2.00000
    277      -1.0702      2.00000
    278      -1.0080      2.00000
    279      -0.9904      2.00000
    280      -0.9860      2.00000
    281      -0.9790      2.00000
    282      -0.9667      2.00000
    283      -0.9583      2.00000
    284      -0.8487      2.00000
    285      -0.8373      2.00000
    286      -0.8265      2.00000
    287      -0.7975      2.00000
    288      -0.7951      2.00000
    289      -0.7848      2.00000
    290      -0.7747      2.00000
    291      -0.7520      2.00000
    292      -0.6985      2.00000
    293      -0.6749      2.00000
    294      -0.6278      2.00000
    295      -0.6176      2.00000
    296      -0.5926      2.00000
    297      -0.5825      2.00000
    298      -0.5723      2.00000
    299      -0.5646      2.00000
    300      -0.5591      2.00000
    301      -0.5551      2.00000
    302      -0.5392      2.00000
    303      -0.5177      2.00000
    304      -0.4994      2.00000
    305      -0.4883      2.00000
    306      -0.4843      2.00000
    307      -0.4703      2.00000
    308      -0.4673      2.00000
    309      -0.4645      2.00000
    310      -0.4471      2.00000
    311      -0.4294      2.00000
    312      -0.4277      2.00000
    313      -0.4139      2.00000
    314      -0.4016      2.00000
    315      -0.3928      2.00000
    316      -0.3589      2.00000
    317      -0.3425      2.00000
    318      -0.3286      2.00000
    319      -0.3266      2.00000
    320      -0.3238      2.00000
    321      -0.3075      2.00000
    322      -0.2998      2.00000
    323      -0.2879      2.00000
    324      -0.2530      2.00000
    325      -0.2499      2.00000
    326      -0.2447      2.00000
    327      -0.2108      2.00000
    328      -0.2013      2.00000
    329      -0.1937      2.00000
    330      -0.1567      2.00000
    331      -0.1124      2.00000
    332      -0.0838      2.00000
    333      -0.0553      2.00000
    334      -0.0417      2.00000
    335      -0.0383      2.00000
    336      -0.0343      2.00000
    337       0.0256      2.00000
    338       0.0443      2.00000
    339       0.0643      2.00000
    340       0.1018      2.00000
    341       0.1061      2.00000
    342       0.1129      2.00000
    343       0.1497      2.00000
    344       0.1541      2.00000
    345       0.1579      2.00000
    346       0.1657      2.00000
    347       0.1686      2.00000
    348       0.1854      2.00000
    349       0.2044      2.00000
    350       0.2090      2.00000
    351       0.2244      2.00000
    352       0.2322      2.00000
    353       0.2719      2.00000
    354       0.3119      2.00000
    355       0.3194      2.00000
    356       0.3356      2.00000
    357       0.3377      2.00000
    358       0.4251      2.00000
    359       0.4304      2.00000
    360       0.4520      2.00000
    361       0.4723      2.00000
    362       0.4871      2.00000
    363       0.5026      2.00000
    364       0.5114      2.00000
    365       0.5173      2.00000
    366       0.5619      2.00000
    367       0.8381      2.00000
    368       0.9044      2.00000
    369       0.9152      2.00000
    370       0.9218      2.00000
    371       0.9434      2.00000
    372       0.9830      2.00000
    373       1.0440      2.00000
    374       1.0472      2.00000
    375       1.0645      2.00000
    376       1.0807      2.00000
    377       1.0886      2.00000
    378       1.1026      2.00000
    379       1.1452      2.00000
    380       1.1482      2.00000
    381       1.1530      2.00000
    382       1.1605      2.00000
    383       1.1841      2.00000
    384       1.1889      2.00000
    385       1.1968      2.00000
    386       1.2071      2.00000
    387       1.2236      2.00000
    388       1.2281      2.00000
    389       1.2470      2.00000
    390       1.2567      2.00000
    391       1.2657      2.00000
    392       1.2747      2.00000
    393       1.2849      2.00000
    394       1.2988      2.00000
    395       1.3154      2.00000
    396       1.3291      2.00000
    397       1.3439      2.00000
    398       1.3479      2.00000
    399       1.3505      2.00000
    400       1.3630      2.00000
    401       1.3715      2.00000
    402       1.3914      2.00000
    403       1.4039      2.00000
    404       1.4078      2.00000
    405       1.4373      2.00000
    406       1.4413      2.00000
    407       1.4586      2.00000
    408       1.4720      2.00000
    409       1.4821      2.00000
    410       1.4932      2.00000
    411       1.5034      2.00000
    412       1.5178      2.00000
    413       1.5379      2.00000
    414       1.5489      2.00000
    415       1.5544      2.00000
    416       1.5636      2.00000
    417       1.5776      2.00000
    418       1.5818      2.00000
    419       1.5943      2.00000
    420       1.6100      2.00000
    421       1.6119      2.00000
    422       1.6260      2.00000
    423       1.6372      2.00000
    424       1.6527      2.00000
    425       1.6754      2.00000
    426       1.7312      2.00000
    427       1.7582      2.00000
    428       1.7729      2.00000
    429       1.7942      2.00000
    430       1.8022      2.00000
    431       1.8089      2.00000
    432       1.8211      2.00000
    433       7.6900      0.00000
    434       8.1003      0.00000
    435       8.1367      0.00000
    436       8.2096      0.00000
    437       8.2760      0.00000
    438       8.4197      0.00000
    439       8.4344      0.00000
    440       8.4484      0.00000
    441       8.4762      0.00000
    442       8.4887      0.00000
    443       8.5070      0.00000
    444       8.5512      0.00000
    445       8.5602      0.00000
    446       8.6063      0.00000
    447       8.6154      0.00000
    448       8.6490      0.00000
    449       8.6929      0.00000
    450       8.7547      0.00000
    451       8.7729      0.00000
    452       8.7956      0.00000
    453       8.8049      0.00000
    454       8.8318      0.00000
    455       8.8600      0.00000
    456       8.8797      0.00000
    457       8.8919      0.00000
    458       8.9127      0.00000
    459       8.9226      0.00000
    460       8.9280      0.00000
    461       8.9604      0.00000
    462       8.9673      0.00000
    463       8.9919      0.00000
    464       9.0031      0.00000
    465       9.0289      0.00000
    466       9.0549      0.00000
    467       9.0685      0.00000
    468       9.0802      0.00000
    469       9.1259      0.00000
    470       9.1325      0.00000
    471       9.1449      0.00000
    472       9.1541      0.00000
    473       9.1773      0.00000
    474       9.1854      0.00000
    475       9.2058      0.00000
    476       9.2342      0.00000
    477       9.2391      0.00000
    478       9.2524      0.00000
    479       9.2552      0.00000
    480       9.2785      0.00000
    481       9.3066      0.00000
    482       9.3242      0.00000
    483       9.3272      0.00000
    484       9.3365      0.00000
    485       9.3383      0.00000
    486       9.3512      0.00000
    487       9.3577      0.00000
    488       9.3808      0.00000
    489       9.3948      0.00000
    490       9.4004      0.00000
    491       9.4010      0.00000
    492       9.4215      0.00000
    493       9.4247      0.00000
    494       9.4288      0.00000
    495       9.4443      0.00000
    496       9.4539      0.00000
    497       9.4594      0.00000
    498       9.4738      0.00000
    499       9.4818      0.00000
    500       9.4935      0.00000
    501       9.5012      0.00000
    502       9.5030      0.00000
    503       9.5126      0.00000
    504       9.5396      0.00000
    505       9.5647      0.00000
    506       9.5739      0.00000
    507       9.5861      0.00000
    508       9.6146      0.00000
    509       9.6320      0.00000
    510       9.6498      0.00000
    511       9.6769      0.00000
    512       9.6854      0.00000
    513       9.7151      0.00000
    514       9.7294      0.00000
    515       9.7353      0.00000
    516       9.7567      0.00000
    517       9.7617      0.00000
    518       9.7786      0.00000
    519       9.8099      0.00000
    520       9.8201      0.00000
    521       9.8395      0.00000
    522       9.8745      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.376  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.560   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.353
 -0.026   0.033  10.299  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.381  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.178  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.116  -0.030   0.373   0.084
  0.178   0.166  -0.046   0.116   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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    0.45
    STRESS:  cpu time    1.34: real time    1.35
    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  -16798.33093-16858.81969-15888.59151    27.24419    45.49395   -32.39122
  Hartree  5633.41085  5602.43551  6049.81883    13.06221    26.62983    -5.54497
  E(xc)   -4053.02256 -4053.27647 -4048.68025     0.09878     0.02388    -0.24757
  Local   -2090.03018 -2010.00050 -3351.00960   -38.67191   -71.87192    23.66824
  n-local -2179.84594 -2181.03009 -2195.74215    -0.16870     0.58567     1.00683
  augment  1163.48631  1164.39429  1164.62417    -0.03132    -0.09758     0.82170
  Kinetic 15117.86506 15134.01052 15064.88313    -0.85722    -0.97115    12.19614
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.50626   -43.32533   -45.73626     0.67604    -0.20732    -0.49084
  in kB     -46.45509   -42.36667   -44.72426     0.66108    -0.20273    -0.47998
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.551E+01 0.102E+03   -.116E+03 0.279E+01 -.129E+03   0.190E+02 -.830E+01 0.264E+02   -.361E-04 0.243E-03 0.194E-03
   0.812E+02 -.280E+01 0.951E+02   -.976E+02 0.137E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.786E-03 -.894E-03 0.484E-04
   0.929E+02 0.508E+01 0.107E+03   -.111E+03 0.406E+01 -.134E+03   0.178E+02 -.914E+01 0.268E+02   -.121E-02 -.816E-03 0.474E-03
   -.800E+02 0.435E+01 -.108E+03   0.981E+02 -.135E+02 0.134E+03   -.181E+02 0.915E+01 -.258E+02   -.469E-04 -.219E-03 -.108E-02
   -.856E+02 0.229E+01 -.956E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.477E-03 0.320E-04 -.119E-03
   -.896E+02 -.274E+00 -.999E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.287E-03 0.285E-04 -.158E-03
   -.520E+02 0.790E+02 0.102E+03   0.527E+02 -.986E+02 -.129E+03   -.632E+00 0.196E+02 0.270E+02   -.269E-03 0.176E-03 -.198E-03
   -.400E+02 0.702E+02 0.907E+02   0.387E+02 -.887E+02 -.119E+03   0.136E+01 0.185E+02 0.281E+02   -.442E-03 0.319E-03 -.159E-04
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.959E+02 -.136E+03   -.475E+00 0.194E+02 0.272E+02   0.150E-03 -.468E-04 0.269E-03
   0.408E+02 -.714E+02 -.110E+03   -.399E+02 0.899E+02 0.139E+03   -.878E+00 -.185E+02 -.282E+02   0.578E-04 0.470E-04 -.416E-03
   0.405E+02 -.725E+02 -.954E+02   -.386E+02 0.911E+02 0.123E+03   -.192E+01 -.186E+02 -.279E+02   0.173E-03 0.250E-03 0.472E-03
   0.444E+02 -.746E+02 -.101E+03   -.435E+02 0.937E+02 0.129E+03   -.866E+00 -.191E+02 -.276E+02   0.883E-03 -.251E-03 0.455E-03
   -.434E+02 -.880E+02 0.102E+03   0.607E+02 0.987E+02 -.128E+03   -.173E+02 -.107E+02 0.267E+02   -.122E-03 -.266E-03 -.397E-03
   -.422E+02 -.707E+02 0.871E+02   0.598E+02 0.784E+02 -.115E+03   -.175E+02 -.770E+01 0.275E+02   0.423E-03 -.479E-03 -.186E-03
   -.418E+02 -.827E+02 0.109E+03   0.587E+02 0.928E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   0.542E-04 -.407E-03 0.187E-03
   0.413E+02 0.770E+02 -.110E+03   -.585E+02 -.861E+02 0.138E+03   0.172E+02 0.911E+01 -.278E+02   0.209E-03 0.312E-03 -.686E-04
   0.445E+02 0.720E+02 -.955E+02   -.621E+02 -.796E+02 0.123E+03   0.176E+02 0.755E+01 -.277E+02   -.264E-03 0.655E-03 0.761E-03
   0.433E+02 0.778E+02 -.101E+03   -.608E+02 -.866E+02 0.128E+03   0.174E+02 0.878E+01 -.274E+02   0.326E-03 -.726E-04 -.561E-04
   -.869E+02 -.158E+01 0.978E+02   0.102E+03 -.946E+01 -.125E+03   -.152E+02 0.110E+02 0.275E+02   -.842E-03 -.673E-03 -.107E-02
   -.100E+03 -.892E+01 0.102E+03   0.118E+03 -.165E+00 -.129E+03   -.176E+02 0.909E+01 0.267E+02   -.540E-03 0.596E-04 0.559E-03
   -.922E+02 -.512E+01 0.104E+03   0.109E+03 -.456E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   0.224E-03 0.253E-03 0.316E-03
   0.835E+02 0.193E+01 -.108E+03   -.986E+02 0.878E+01 0.136E+03   0.151E+02 -.107E+02 -.280E+02   0.857E-04 -.576E-04 -.108E-02
   0.982E+02 0.960E+01 -.108E+03   -.115E+03 0.218E+00 0.135E+03   0.167E+02 -.981E+01 -.272E+02   -.514E-03 -.142E-03 0.393E-03
   0.883E+02 0.239E+01 -.992E+02   -.104E+03 0.816E+01 0.127E+03   0.161E+02 -.105E+02 -.274E+02   0.769E-05 -.249E-03 0.510E-03
   0.440E+02 -.833E+02 0.102E+03   -.456E+02 0.104E+03 -.129E+03   0.161E+01 -.207E+02 0.267E+02   0.656E-03 -.407E-03 -.903E-03
   0.585E+02 -.882E+02 0.995E+02   -.600E+02 0.109E+03 -.126E+03   0.151E+01 -.207E+02 0.261E+02   -.428E-03 0.661E-03 0.937E-03
   0.505E+02 -.811E+02 0.104E+03   -.512E+02 0.101E+03 -.130E+03   0.688E+00 -.202E+02 0.268E+02   0.409E-03 0.329E-04 0.833E-03
   -.438E+02 0.774E+02 -.969E+02   0.424E+02 -.973E+02 0.124E+03   0.133E+01 0.199E+02 -.269E+02   0.763E-03 -.422E-03 -.102E-02
   -.569E+02 0.865E+02 -.108E+03   0.587E+02 -.107E+03 0.135E+03   -.185E+01 0.207E+02 -.263E+02   -.308E-03 0.421E-04 0.101E-02
   -.457E+02 0.780E+02 -.976E+02   0.450E+02 -.979E+02 0.125E+03   0.715E+00 0.198E+02 -.270E+02   -.221E-03 -.218E-03 0.239E-03
   0.395E+02 0.833E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.398E-03 0.509E-04 -.560E-03
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 -----------------------------------------------------------------------------------------------
   0.157E+02 0.757E-01 -.901E+02   -.164E-12 -.347E-12 0.881E-12   -.157E+02 -.791E-01 0.901E+02   0.211E-03 -.534E-02 0.164E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75562      0.63192      0.49428         0.002619     -0.002243      0.002603
      2.91171      0.73803      7.34879        -0.002491     -0.004017     -0.000993
      2.82677      0.66855     14.28121        -0.003438     -0.002061      0.000908
      2.06215      7.63559      6.32543         0.005736      0.000289      0.004400
      1.86047      7.53411     13.32643         0.002586      0.000101     -0.002353
      1.90580      7.56150     20.21407         0.003939      0.000153      0.008464
      7.53933      2.14299      0.44248         0.000972      0.000823     -0.003547
      7.46321      2.21314      7.30720        -0.000416      0.004304      0.004280
      7.53886      2.13650     14.26596        -0.000461     -0.002854     -0.003580
     -2.70030      6.10389      6.42209        -0.000847      0.003171      0.001227
     -2.64904      6.06886     13.33858         0.001930     -0.001497     -0.005811
     -2.69790      6.10879     20.22787         0.000701      0.000119      0.004671
      3.95632      5.44760      0.42117         0.000656     -0.002745     -0.002963
      3.95896      5.33217      7.29677        -0.000064     -0.005979      0.012517
      3.95394      5.45398     14.25903         0.000981      0.001326     -0.006574
      0.83637      2.88670      6.42970        -0.000234     -0.002714     -0.000085
      0.83186      2.94697     13.34972        -0.002323      0.001492      0.003931
      0.81354      2.87354     20.23623        -0.003212     -0.000379      0.001598
      1.82579      7.52882      3.83494        -0.003804     -0.002465     -0.007337
      1.95176      7.59435     10.82616        -0.006260     -0.003330      0.004624
      1.90570      7.57281     17.71208        -0.000502      0.002703      0.000768
      2.95126      0.73066      2.99381        -0.004520     -0.001112      0.018759
      2.90384      0.71578      9.85407        -0.005367      0.004947      0.005110
      2.91998      0.72622     16.78271         0.004645     -0.000720     -0.004625
     -2.81448      6.21507      3.92567         0.001570      0.007361     -0.009982
     -2.80073      6.19124     10.84612        -0.002930      0.006474     -0.009829
     -2.76656      6.17020     17.72593        -0.000079      0.001722     -0.000763
      7.46129      2.14980      2.94158         0.002827      0.001745     -0.007320
      7.60641      2.07057      9.80728        -0.000314      0.000786      0.001425
      7.49234      2.13211     16.76847        -0.000622     -0.000153     -0.002558
      0.85241      2.76480      3.93062        -0.000550      0.000813     -0.000698
      0.84573      2.74255     10.85884        -0.001070     -0.005741     -0.006662
      0.83673      2.78523     17.73492         0.004900     -0.002452      0.001775
      3.94813      5.35687      2.91859         0.001060     -0.000957     -0.016500
      3.94001      5.55621      9.79081        -0.001217      0.000959      0.006235
      3.95087      5.41713     16.76195         0.002035      0.000182      0.000042
     -0.83846      4.03249      1.72018         0.004560      0.004151      0.001151
     -0.84314      4.04151      8.61382        -0.002217     -0.000298      0.001390
     -0.84722      4.03397     15.53391         0.005916      0.000147     -0.000622
      5.63911      4.24157      5.12755         0.009518      0.009269     -0.001382
      5.62073      4.24372     12.05160        -0.004063     -0.003007     -0.002749
      5.62891      4.24268     18.95167         0.001924      0.002302      0.002132
      1.71360      5.50406      1.66131        -0.007502      0.004810     -0.000645
      1.71498      5.54313      8.54345         0.000262     -0.002542      0.004799
      1.71289      5.51477     15.50639         0.004453     -0.000848     -0.004811
      3.08834      2.79095      5.17406        -0.004193     -0.001227      0.003864
      3.07500      2.74261     12.09981        -0.000285      0.002940     -0.002571
      3.06396      2.73515     18.99520         0.003631     -0.002961      0.000473
     -0.85927      6.98932      1.71151        -0.001553      0.001673      0.001254
     -0.87572      6.99024      8.59604         0.000678     -0.001954      0.003915
     -0.85064      6.99175     15.52357         0.001246     -0.002422     -0.001229
      5.67431      1.29354      5.11861         0.000794      0.001094     -0.001357
      5.65824      1.28135     12.07117        -0.001683      0.004679      0.000505
      5.64342      1.28096     18.96806         0.002925      0.000998      0.002996
      5.00287      1.03598      1.59400        -0.005166     -0.006591     -0.001096
      5.06766      1.00505      8.60671        -0.002386      0.000363     -0.000495
      5.02641      1.03360     15.46572         0.004168      0.006440      0.000452
     -0.21901      7.26694      5.25473        -0.000625     -0.000176      0.002607
     -0.25081      7.25012     12.00787        -0.006442     -0.006727      0.001572
     -0.25023      7.24426     18.96891         0.002812      0.000472      0.001332
      6.15170      3.85604      1.66261        -0.002456      0.003440      0.000280
      6.15401      3.82450      8.70723         0.000040      0.005190      0.003256
      6.14904      3.83233     15.50773         0.004039     -0.004550     -0.000813
     -1.36171      4.48760      5.05591         0.006425     -0.000581      0.000912
     -1.37040      4.42366     11.95341        -0.004075      0.003221     -0.000238
     -1.36788      4.44006     18.91647         0.004817      0.001659     -0.002990
      3.14808      3.37915      1.61990         0.003250     -0.002965      0.000558
      3.15506      3.41787      8.69132        -0.006881     -0.008654      0.001005
      3.16699      3.40267     15.49185        -0.000664     -0.000712      0.001070
      1.60060      4.86946      5.10674        -0.001675      0.003022     -0.001213
      1.64406      4.86930     11.96951         0.001213     -0.000388      0.000378
      1.62267      4.85848     18.93744        -0.001862     -0.001334      0.000201
      4.74959      8.26789      1.96804         0.001215     -0.000157      0.006127
      0.05751      0.00082      8.32849        -0.005464      0.001983     -0.005520
      0.00458     -0.00068     15.73470        -0.000576      0.000831     -0.002331
      4.67870      8.26597      5.28289         0.010345     -0.000432     -0.007345
      0.00911      0.00225     12.43585        -0.002509     -0.001477     -0.008301
      4.77388      8.27076     19.19110        -0.000052      0.000700      0.004983
      1.17559      2.05981      1.69452         0.000297      0.001772     -0.001640
      1.20429      2.06207      8.64036        -0.003869      0.000564     -0.004443
      1.20345      2.07815     15.50807         0.000849     -0.000758      0.005126
      3.60970      6.05839      5.07805         0.002057      0.002820      0.003497
      3.60465      6.23098     12.03917        -0.001052     -0.002053      0.003267
      3.57703      6.19863     18.94285         0.000964      0.000147     -0.000622
      7.14568      0.01162      1.66587         0.001828      0.001755     -0.001325
      2.45795      8.26239      8.61123         0.001853      0.003165     -0.005208
      2.38007      8.27095     15.49737        -0.000173      0.000914      0.001979
      2.34753      0.00903      5.18046         0.000650     -0.002994     -0.002941
     -2.40738      8.27203     12.05609        -0.001009     -0.001783      0.003794
      2.39158      0.00314     18.96685        -0.002256      0.000474      0.001098
     -3.58924      6.22188      1.67588         0.000872     -0.003211     -0.004670
     -3.57909      6.20263      8.62538        -0.003367      0.000098     -0.003326
     -3.57038      6.19522     15.49932         0.001309      0.001688      0.004601
     -1.20847      2.15807      5.10582         0.001502     -0.002788      0.001300
     -1.16775      2.04761     12.05033        -0.003764      0.000471      0.000316
     -1.19637      2.07582     18.95370         0.002667      0.001401      0.000726
     -0.03467      5.48073      6.87713        -0.002177      0.001225     -0.004624
     -0.00543      5.49855     13.77362         0.000045      0.001939      0.001856
     -0.01533      5.49662     20.69619        -0.001467     -0.002505     -0.002048
      4.80945      2.76419      6.88216         0.002592      0.004104     -0.004820
      4.79767      2.77366     13.77410         0.001386     -0.000280      0.006908
      4.80232      2.78733     20.66164         0.002858     -0.003367     -0.000339
      4.76703      2.72814      3.40271         0.000453      0.005281     -0.000012
      4.75933      2.71113     10.36300        -0.000102     -0.004848      0.000980
      4.76663      2.74160     17.23881        -0.000615      0.000743      0.001103
      0.05036      5.58882      3.39836         0.002955      0.006614      0.002662
      0.02427      5.54148     10.29115         0.002248     -0.000285      0.004116
      0.01746      5.53006     17.21714        -0.000790      0.001816      0.005746
      3.65758      0.24597      1.69743         0.014490      0.008702     -0.015694
      3.69688      0.25416      8.59877         0.007243     -0.003958     -0.012791
      3.67568      0.24835     15.51217        -0.009856     -0.002278      0.000701
      1.13710      8.03524      5.13478        -0.004496     -0.003378      0.005636
      1.10729      8.01950     12.06055         0.010137      0.005051     -0.009514
      1.10501      8.02190     18.96759        -0.002926     -0.004418     -0.010194
      7.50049      3.06980      1.69040        -0.001571     -0.008993      0.013412
      7.51130      3.05598      8.61097        -0.000232     -0.010989     -0.009287
      7.50505      3.05457     15.51979        -0.009713      0.001510      0.004486
     -2.72881      5.24156      5.13145        -0.011027     -0.015973      0.013087
     -2.71756      5.20924     12.04719         0.011184      0.001026      0.012226
     -2.72096      5.22112     18.95455        -0.003305     -0.006020     -0.000655
      3.15469      4.93957      1.65073         0.006124      0.001701      0.012288
      3.15984      4.97537      8.58082         0.007225      0.014283     -0.016032
      3.16166      4.96581     15.50396        -0.005327     -0.000052      0.000549
      1.62788      3.30641      5.16206         0.004140      0.000262      0.005737
      1.63323      3.31106     12.07046         0.000615      0.002697      0.000335
      1.61813      3.29610     18.97707         0.002700      0.003967     -0.002871
      3.95503      8.19744      5.94441        -0.013392     -0.002683      0.003500
      0.00052     -0.00198     13.41393        -0.000800      0.000030      0.005681
      4.76083      8.27055     20.16928         0.000678      0.000463      0.001030
      4.69884      8.26197      2.94890        -0.000398     -0.001022     -0.007268
      0.21073      0.01749      7.35844        -0.013469      0.000559     -0.000102
     -4.77501      8.27038     16.71314        -0.003103     -0.000040      0.000026
 -----------------------------------------------------------------------------------
    total drift:                                0.007652     -0.008723      0.002274


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61392863 eV

  energy  without entropy=     -934.61392863  energy(sigma->0) =     -934.61392863
 
 d Force = 0.9286642E-04[ 0.387E-04, 0.147E-03]  d Energy = 0.9243713E-04 0.429E-06
 d Force =-0.1214344E+00[-0.122E+00,-0.121E+00]  d Ewald  =-0.1214371E+00 0.270E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.50626      0.67604     -0.49084
      0.67604    -43.32533     -0.20732
     -0.49084     -0.20732    -45.73626
  FORCES: max atom, RMS     0.023410    0.007984
  FORCE total and by dimension    0.091733    0.018759
  Stress total and by dimension   78.912712   47.506259


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


    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   :      61352.95 KBytes
  max/ min on nodes  :       5747.53       4787.86

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.22: real time    9.26


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.3794637E-04  (-0.6020403E-03)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8616573 magnetization 

 Broyden mixing:
  rms(total) = 0.20047E-02    rms(broyden)= 0.19954E-02
  rms(prec ) = 0.20365E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.31071023
  -Hartree energ DENC   =    -17285.64985012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61770638
  PAW double counting   =    101754.62081792  -101750.89129468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64803916
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61396750 eV

  energy without entropy =     -934.61396750  energy(sigma->0) =     -934.61396750


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




----------------------------------------- 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    0.73: 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    1.28: real time    1.28

 eigenvalue-minimisations  :  4181
 total energy-change (2. order) :-0.1560680E-04  (-0.1813091E-04)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8616852 magnetization 

 Broyden mixing:
  rms(total) = 0.78092E-03    rms(broyden)= 0.77795E-03
  rms(prec ) = 0.82204E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0031
  1.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.31071023
  -Hartree energ DENC   =    -17285.63631582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61677533
  PAW double counting   =    101753.82454418  -101750.09505132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.66062764
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61398311 eV

  energy without entropy =     -934.61398311  energy(sigma->0) =     -934.61398311


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




----------------------------------------- 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    0.68: real time    0.68
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  3715
 total energy-change (2. order) : 0.1875102E-05  (-0.5786578E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8616597 magnetization 

 Broyden mixing:
  rms(total) = 0.46182E-03    rms(broyden)= 0.46146E-03
  rms(prec ) = 0.49049E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5967
  1.0355  2.1579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.31071023
  -Hartree energ DENC   =    -17285.63698591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61685699
  PAW double counting   =    101753.64522640  -101749.91554552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.66022536
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61398124 eV

  energy without entropy =     -934.61398124  energy(sigma->0) =     -934.61398124


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




----------------------------------------- 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    0.62: 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  :  3442
 total energy-change (2. order) : 0.2603920E-06  (-0.3836963E-06)
 number of electron     864.0000117 magnetization 
 augmentation part      122.8616597 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.31071023
  -Hartree energ DENC   =    -17285.63664301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61688999
  PAW double counting   =    101753.39407923  -101749.66403218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.66096717
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61398098 eV

  energy without entropy =     -934.61398098  energy(sigma->0) =     -934.61398098


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




 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 -71.4924       2 -71.4905       3 -71.4737       4 -71.5794       5 -71.4677
       6 -71.4764       7 -71.5190       8 -71.4711       9 -71.4840      10 -71.5386
      11 -71.4580      12 -71.4665      13 -71.5346      14 -71.4765      15 -71.4837
      16 -71.5192      17 -71.4809      18 -71.4665      19 -71.4993      20 -71.5110
      21 -71.5107      22 -71.4831      23 -71.5016      24 -71.4586      25 -71.5724
      26 -71.5034      27 -71.4937      28 -71.5054      29 -71.5047      30 -71.4640
      31 -71.5447      32 -71.5050      33 -71.4859      34 -71.5388      35 -71.4787
      36 -71.4559      37 -71.7145      38 -71.7425      39 -71.6920      40 -71.7775
      41 -71.7215      42 -71.7229      43 -71.7368      44 -71.7378      45 -71.6910
      46 -71.7488      47 -71.7331      48 -71.7198      49 -71.7327      50 -71.7327
      51 -71.6895      52 -71.6872      53 -71.7437      54 -71.7251      55 -71.7101
      56 -71.7037      57 -71.6867      58 -71.6877      59 -71.7017      60 -71.7038
      61 -71.7040      62 -71.7030      63 -71.6871      64 -71.8129      65 -71.6877
      66 -71.7000      67 -71.7040      68 -71.6980      69 -71.6859      70 -71.7732
      71 -71.6999      72 -71.6964      73 -71.1030      74 -71.0140      75 -71.1901
      76 -71.2634      77 -71.0834      78 -71.2005      79 -44.6203      80 -44.5817
      81 -44.6011      82 -44.7253      83 -44.6142      84 -44.5946      85 -44.5977
      86 -44.6672      87 -44.6094      88 -44.8487      89 -44.6040      90 -44.6117
      91 -44.6391      92 -44.5559      93 -44.5988      94 -44.6353      95 -44.6058
      96 -44.5961      97 -44.8609      98 -44.9363      99 -44.9114     100 -44.9391
     101 -44.8031     102 -44.7996     103 -44.9220     104 -44.8724     105 -44.8863
     106 -44.8410     107 -44.8662     108 -44.8148     109 -86.5547     110 -86.5555
     111 -86.5237     112 -86.5696     113 -86.5506     114 -86.5499     115 -86.5534
     116 -86.5526     117 -86.5278     118 -86.6176     119 -86.5402     120 -86.5415
     121 -86.5703     122 -86.5467     123 -86.5249     124 -86.5880     125 -86.5490
     126 -86.5407     127 -36.0968     128 -35.7504     129 -35.9389     130 -35.6696
     131 -35.6319     132 -35.9137
 
 
 
 E-fermi :   2.0602     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0500      2.00000
      2     -36.0440      2.00000
      3     -36.0306      2.00000
      4     -36.0245      2.00000
      5     -36.0011      2.00000
      6     -35.9926      2.00000
      7     -35.9924      2.00000
      8     -35.9769      2.00000
      9     -35.9598      2.00000
     10     -35.9585      2.00000
     11     -35.9341      2.00000
     12     -35.9240      2.00000
     13     -35.9223      2.00000
     14     -35.8543      2.00000
     15     -35.7866      2.00000
     16     -35.7674      2.00000
     17     -35.7615      2.00000
     18     -35.7435      2.00000
     19     -35.7366      2.00000
     20     -35.7357      2.00000
     21     -35.7338      2.00000
     22     -35.7290      2.00000
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    240      -2.8016      2.00000
    241      -2.7951      2.00000
    242      -2.7840      2.00000
    243      -2.7338      2.00000
    244      -2.6684      2.00000
    245      -2.6610      2.00000
    246      -2.6440      2.00000
    247      -2.6333      2.00000
    248      -2.6310      2.00000
    249      -2.6188      2.00000
    250      -2.6033      2.00000
    251      -2.5921      2.00000
    252      -2.5814      2.00000
    253      -2.5614      2.00000
    254      -2.5403      2.00000
    255      -2.5005      2.00000
    256      -2.4898      2.00000
    257      -2.4651      2.00000
    258      -2.4513      2.00000
    259      -2.4411      2.00000
    260      -2.4355      2.00000
    261      -2.4250      2.00000
    262      -2.4202      2.00000
    263      -2.4064      2.00000
    264      -2.3924      2.00000
    265      -2.3691      2.00000
    266      -2.3562      2.00000
    267      -2.3414      2.00000
    268      -2.3352      2.00000
    269      -2.3287      2.00000
    270      -2.3206      2.00000
    271      -2.2610      2.00000
    272      -2.2532      2.00000
    273      -2.1916      2.00000
    274      -2.0836      2.00000
    275      -1.9833      2.00000
    276      -1.7765      2.00000
    277      -1.0702      2.00000
    278      -1.0080      2.00000
    279      -0.9903      2.00000
    280      -0.9860      2.00000
    281      -0.9789      2.00000
    282      -0.9667      2.00000
    283      -0.9584      2.00000
    284      -0.8486      2.00000
    285      -0.8373      2.00000
    286      -0.8266      2.00000
    287      -0.7973      2.00000
    288      -0.7951      2.00000
    289      -0.7848      2.00000
    290      -0.7747      2.00000
    291      -0.7520      2.00000
    292      -0.6984      2.00000
    293      -0.6749      2.00000
    294      -0.6278      2.00000
    295      -0.6175      2.00000
    296      -0.5927      2.00000
    297      -0.5824      2.00000
    298      -0.5723      2.00000
    299      -0.5646      2.00000
    300      -0.5590      2.00000
    301      -0.5551      2.00000
    302      -0.5393      2.00000
    303      -0.5178      2.00000
    304      -0.4993      2.00000
    305      -0.4883      2.00000
    306      -0.4843      2.00000
    307      -0.4702      2.00000
    308      -0.4672      2.00000
    309      -0.4646      2.00000
    310      -0.4469      2.00000
    311      -0.4294      2.00000
    312      -0.4277      2.00000
    313      -0.4139      2.00000
    314      -0.4016      2.00000
    315      -0.3928      2.00000
    316      -0.3590      2.00000
    317      -0.3426      2.00000
    318      -0.3285      2.00000
    319      -0.3267      2.00000
    320      -0.3238      2.00000
    321      -0.3074      2.00000
    322      -0.2998      2.00000
    323      -0.2879      2.00000
    324      -0.2529      2.00000
    325      -0.2499      2.00000
    326      -0.2447      2.00000
    327      -0.2109      2.00000
    328      -0.2012      2.00000
    329      -0.1937      2.00000
    330      -0.1566      2.00000
    331      -0.1124      2.00000
    332      -0.0838      2.00000
    333      -0.0552      2.00000
    334      -0.0417      2.00000
    335      -0.0383      2.00000
    336      -0.0343      2.00000
    337       0.0257      2.00000
    338       0.0444      2.00000
    339       0.0643      2.00000
    340       0.1017      2.00000
    341       0.1061      2.00000
    342       0.1129      2.00000
    343       0.1498      2.00000
    344       0.1541      2.00000
    345       0.1579      2.00000
    346       0.1657      2.00000
    347       0.1687      2.00000
    348       0.1855      2.00000
    349       0.2043      2.00000
    350       0.2089      2.00000
    351       0.2244      2.00000
    352       0.2323      2.00000
    353       0.2718      2.00000
    354       0.3118      2.00000
    355       0.3195      2.00000
    356       0.3356      2.00000
    357       0.3378      2.00000
    358       0.4251      2.00000
    359       0.4305      2.00000
    360       0.4520      2.00000
    361       0.4722      2.00000
    362       0.4871      2.00000
    363       0.5027      2.00000
    364       0.5114      2.00000
    365       0.5172      2.00000
    366       0.5619      2.00000
    367       0.8382      2.00000
    368       0.9041      2.00000
    369       0.9149      2.00000
    370       0.9217      2.00000
    371       0.9435      2.00000
    372       0.9832      2.00000
    373       1.0437      2.00000
    374       1.0472      2.00000
    375       1.0644      2.00000
    376       1.0809      2.00000
    377       1.0886      2.00000
    378       1.1026      2.00000
    379       1.1452      2.00000
    380       1.1484      2.00000
    381       1.1530      2.00000
    382       1.1604      2.00000
    383       1.1841      2.00000
    384       1.1888      2.00000
    385       1.1967      2.00000
    386       1.2072      2.00000
    387       1.2235      2.00000
    388       1.2280      2.00000
    389       1.2469      2.00000
    390       1.2566      2.00000
    391       1.2657      2.00000
    392       1.2747      2.00000
    393       1.2848      2.00000
    394       1.2987      2.00000
    395       1.3155      2.00000
    396       1.3291      2.00000
    397       1.3439      2.00000
    398       1.3479      2.00000
    399       1.3506      2.00000
    400       1.3631      2.00000
    401       1.3717      2.00000
    402       1.3914      2.00000
    403       1.4040      2.00000
    404       1.4078      2.00000
    405       1.4373      2.00000
    406       1.4412      2.00000
    407       1.4586      2.00000
    408       1.4720      2.00000
    409       1.4819      2.00000
    410       1.4933      2.00000
    411       1.5034      2.00000
    412       1.5177      2.00000
    413       1.5379      2.00000
    414       1.5489      2.00000
    415       1.5543      2.00000
    416       1.5636      2.00000
    417       1.5776      2.00000
    418       1.5818      2.00000
    419       1.5944      2.00000
    420       1.6100      2.00000
    421       1.6118      2.00000
    422       1.6259      2.00000
    423       1.6372      2.00000
    424       1.6527      2.00000
    425       1.6753      2.00000
    426       1.7311      2.00000
    427       1.7582      2.00000
    428       1.7727      2.00000
    429       1.7944      2.00000
    430       1.8022      2.00000
    431       1.8090      2.00000
    432       1.8209      2.00000
    433       7.6898      0.00000
    434       8.1003      0.00000
    435       8.1367      0.00000
    436       8.2096      0.00000
    437       8.2762      0.00000
    438       8.4198      0.00000
    439       8.4345      0.00000
    440       8.4484      0.00000
    441       8.4762      0.00000
    442       8.4888      0.00000
    443       8.5070      0.00000
    444       8.5512      0.00000
    445       8.5603      0.00000
    446       8.6064      0.00000
    447       8.6153      0.00000
    448       8.6491      0.00000
    449       8.6930      0.00000
    450       8.7547      0.00000
    451       8.7728      0.00000
    452       8.7955      0.00000
    453       8.8049      0.00000
    454       8.8319      0.00000
    455       8.8598      0.00000
    456       8.8797      0.00000
    457       8.8919      0.00000
    458       8.9126      0.00000
    459       8.9226      0.00000
    460       8.9280      0.00000
    461       8.9605      0.00000
    462       8.9671      0.00000
    463       8.9919      0.00000
    464       9.0032      0.00000
    465       9.0290      0.00000
    466       9.0549      0.00000
    467       9.0685      0.00000
    468       9.0802      0.00000
    469       9.1257      0.00000
    470       9.1326      0.00000
    471       9.1450      0.00000
    472       9.1541      0.00000
    473       9.1774      0.00000
    474       9.1854      0.00000
    475       9.2057      0.00000
    476       9.2342      0.00000
    477       9.2390      0.00000
    478       9.2524      0.00000
    479       9.2553      0.00000
    480       9.2785      0.00000
    481       9.3066      0.00000
    482       9.3242      0.00000
    483       9.3272      0.00000
    484       9.3365      0.00000
    485       9.3383      0.00000
    486       9.3513      0.00000
    487       9.3577      0.00000
    488       9.3808      0.00000
    489       9.3948      0.00000
    490       9.4003      0.00000
    491       9.4011      0.00000
    492       9.4214      0.00000
    493       9.4248      0.00000
    494       9.4288      0.00000
    495       9.4442      0.00000
    496       9.4539      0.00000
    497       9.4594      0.00000
    498       9.4739      0.00000
    499       9.4816      0.00000
    500       9.4936      0.00000
    501       9.5011      0.00000
    502       9.5030      0.00000
    503       9.5125      0.00000
    504       9.5396      0.00000
    505       9.5647      0.00000
    506       9.5739      0.00000
    507       9.5862      0.00000
    508       9.6147      0.00000
    509       9.6321      0.00000
    510       9.6498      0.00000
    511       9.6768      0.00000
    512       9.6854      0.00000
    513       9.7150      0.00000
    514       9.7293      0.00000
    515       9.7353      0.00000
    516       9.7568      0.00000
    517       9.7617      0.00000
    518       9.7787      0.00000
    519       9.8098      0.00000
    520       9.8200      0.00000
    521       9.8395      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.353
 -0.026   0.033  10.300  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.381  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.030  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.030   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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    0.45
    STRESS:  cpu time    1.34: real time    1.35
    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  -16798.29877-16858.78326-15888.69647    27.25395    45.54988   -32.35283
  Hartree  5633.40555  5602.47220  6049.75454    13.06562    26.65639    -5.54081
  E(xc)   -4053.02107 -4053.27465 -4048.67884     0.09875     0.02388    -0.24753
  Local   -2090.04955 -2010.07848 -3350.84281   -38.68469   -71.94916    23.63383
  n-local -2179.84032 -2181.03437 -2195.74116    -0.16775     0.58747     1.00689
  augment  1163.48463  1164.39398  1164.62321    -0.03124    -0.09805     0.82134
  Kinetic 15117.84794 15134.01041 15064.87784    -0.85643    -0.97730    12.18898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.51048   -43.33306   -45.74256     0.67820    -0.20689    -0.49014
  in kB     -46.45922   -42.37423   -44.73042     0.66319    -0.20231    -0.47930
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.551E+01 0.102E+03   -.116E+03 0.279E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   0.165E-03 0.525E-04 -.265E-03
   0.812E+02 -.281E+01 0.951E+02   -.976E+02 0.137E+02 -.122E+03   0.164E+02 -.109E+02 0.270E+02   -.223E-03 -.233E-03 -.716E-03
   0.929E+02 0.506E+01 0.107E+03   -.111E+03 0.408E+01 -.134E+03   0.178E+02 -.914E+01 0.268E+02   -.507E-03 -.265E-03 0.900E-03
   -.800E+02 0.434E+01 -.108E+03   0.981E+02 -.135E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   0.242E-03 -.112E-03 -.273E-03
   -.856E+02 0.228E+01 -.956E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.305E-04 -.375E-04 0.401E-03
   -.896E+02 -.268E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.262E-03 0.964E-05 0.275E-04
   -.520E+02 0.790E+02 0.102E+03   0.527E+02 -.985E+02 -.129E+03   -.630E+00 0.196E+02 0.270E+02   -.168E-03 -.403E-04 -.261E-03
   -.400E+02 0.702E+02 0.907E+02   0.387E+02 -.887E+02 -.119E+03   0.136E+01 0.185E+02 0.281E+02   -.228E-03 0.169E-03 -.380E-03
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.959E+02 -.136E+03   -.476E+00 0.194E+02 0.272E+02   -.485E-04 -.116E-03 0.626E-03
   0.408E+02 -.714E+02 -.110E+03   -.399E+02 0.899E+02 0.139E+03   -.877E+00 -.185E+02 -.282E+02   -.127E-03 -.101E-03 -.294E-03
   0.406E+02 -.725E+02 -.954E+02   -.386E+02 0.911E+02 0.123E+03   -.192E+01 -.186E+02 -.279E+02   0.137E-03 0.296E-04 0.778E-03
   0.444E+02 -.746E+02 -.101E+03   -.435E+02 0.937E+02 0.129E+03   -.867E+00 -.191E+02 -.276E+02   0.191E-03 0.184E-05 0.361E-04
   -.434E+02 -.880E+02 0.102E+03   0.607E+02 0.987E+02 -.128E+03   -.173E+02 -.107E+02 0.267E+02   0.123E-03 -.155E-03 -.213E-03
   -.422E+02 -.707E+02 0.871E+02   0.598E+02 0.784E+02 -.115E+03   -.175E+02 -.771E+01 0.275E+02   0.503E-05 -.195E-03 -.415E-03
   -.418E+02 -.827E+02 0.109E+03   0.587E+02 0.928E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   0.187E-04 -.363E-04 0.533E-03
   0.413E+02 0.770E+02 -.110E+03   -.585E+02 -.861E+02 0.138E+03   0.172E+02 0.911E+01 -.278E+02   -.512E-04 0.532E-04 -.402E-03
   0.445E+02 0.720E+02 -.955E+02   -.621E+02 -.796E+02 0.123E+03   0.176E+02 0.755E+01 -.277E+02   -.198E-03 0.219E-03 0.120E-02
   0.433E+02 0.778E+02 -.101E+03   -.608E+02 -.866E+02 0.128E+03   0.174E+02 0.878E+01 -.274E+02   -.524E-04 -.628E-04 -.246E-03
   -.869E+02 -.161E+01 0.978E+02   0.102E+03 -.943E+01 -.125E+03   -.152E+02 0.110E+02 0.275E+02   -.166E-03 -.232E-03 -.398E-03
   -.100E+03 -.892E+01 0.102E+03   0.118E+03 -.168E+00 -.129E+03   -.176E+02 0.909E+01 0.268E+02   -.219E-03 0.355E-04 0.146E-03
   -.922E+02 -.511E+01 0.104E+03   0.109E+03 -.457E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   0.103E-03 0.874E-04 -.712E-04
   0.835E+02 0.193E+01 -.108E+03   -.986E+02 0.878E+01 0.136E+03   0.151E+02 -.107E+02 -.280E+02   -.369E-04 0.206E-03 0.522E-03
   0.982E+02 0.960E+01 -.108E+03   -.115E+03 0.213E+00 0.135E+03   0.167E+02 -.981E+01 -.272E+02   -.187E-03 0.108E-03 -.477E-04
   0.883E+02 0.238E+01 -.992E+02   -.104E+03 0.816E+01 0.127E+03   0.161E+02 -.105E+02 -.274E+02   0.728E-04 -.119E-03 0.256E-03
   0.439E+02 -.833E+02 0.102E+03   -.455E+02 0.104E+03 -.129E+03   0.161E+01 -.207E+02 0.267E+02   0.306E-04 -.753E-04 -.319E-03
   0.585E+02 -.882E+02 0.995E+02   -.600E+02 0.109E+03 -.126E+03   0.151E+01 -.207E+02 0.261E+02   -.153E-03 0.389E-03 -.940E-04
   0.506E+02 -.811E+02 0.104E+03   -.512E+02 0.101E+03 -.130E+03   0.688E+00 -.202E+02 0.268E+02   0.837E-04 0.110E-03 0.449E-04
   -.438E+02 0.774E+02 -.969E+02   0.424E+02 -.974E+02 0.124E+03   0.133E+01 0.199E+02 -.269E+02   0.112E-03 -.165E-03 -.837E-04
   -.569E+02 0.865E+02 -.108E+03   0.587E+02 -.107E+03 0.135E+03   -.185E+01 0.207E+02 -.263E+02   -.158E-03 -.258E-04 -.208E-03
   -.457E+02 0.780E+02 -.977E+02   0.450E+02 -.979E+02 0.125E+03   0.716E+00 0.198E+02 -.270E+02   -.166E-03 -.112E-03 0.187E-03
   0.395E+02 0.833E+02 0.102E+03   -.558E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.942E-04 0.682E-04 0.170E-03
   0.462E+02 0.926E+02 0.100E+03   -.629E+02 -.104E+03 -.127E+03   0.167E+02 0.118E+02 0.263E+02   -.199E-03 -.277E-03 -.946E-04
   0.422E+02 0.831E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.269E+02   0.183E-03 -.120E-03 0.332E-03
   -.417E+02 -.756E+02 -.911E+02   0.591E+02 0.843E+02 0.118E+03   -.174E+02 -.864E+01 -.266E+02   -.231E-04 0.624E-04 -.569E-03
   -.443E+02 -.908E+02 -.110E+03   0.607E+02 0.103E+03 0.136E+03   -.164E+02 -.121E+02 -.265E+02   -.134E-03 -.108E-03 0.246E-04
   -.432E+02 -.778E+02 -.980E+02   0.605E+02 0.871E+02 0.125E+03   -.173E+02 -.932E+01 -.272E+02   0.140E-03 0.585E-06 0.364E-03
   -.653E+02 -.280E+02 -.725E+01   0.914E+02 0.473E+02 0.825E+01   -.261E+02 -.194E+02 -.101E+01   0.783E-04 -.375E-04 -.158E-03
   -.636E+02 -.232E+02 -.119E+02   0.890E+02 0.424E+02 0.122E+02   -.254E+02 -.193E+02 -.262E+00   -.228E-03 -.425E-03 -.414E-03
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 -----------------------------------------------------------------------------------------------
   0.157E+02 0.652E-01 -.901E+02   -.147E-12 0.892E-13 -.142E-12   -.157E+02 -.750E-01 0.901E+02   0.218E-02 0.433E-03 0.934E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75567      0.63197      0.49433         0.002238     -0.001651      0.001952
      2.91156      0.73789      7.34878        -0.002552     -0.004190     -0.001213
      2.82656      0.66840     14.28126        -0.003287     -0.001883      0.001041
      2.06229      7.63557      6.32539         0.005296      0.000394      0.003498
      1.86045      7.53410     13.32638         0.002727      0.000528     -0.002163
      1.90585      7.56150     20.21409         0.003197      0.000245      0.006691
      7.53926      2.14302      0.44247         0.001094      0.001242     -0.002993
      7.46312      2.21319      7.30721        -0.000617      0.003370      0.002646
      7.53885      2.13649     14.26592        -0.000745     -0.002061     -0.002445
     -2.70036      6.10389      6.42214        -0.000709      0.002762      0.000523
     -2.64897      6.06885     13.33858         0.001711     -0.000794     -0.004290
     -2.69779      6.10875     20.22793         0.000843     -0.000154      0.003862
      3.95634      5.44749      0.42111         0.000341     -0.002651     -0.003323
      3.95903      5.33212      7.29685         0.001207     -0.005172      0.009814
      3.95396      5.45394     14.25898         0.000673      0.000769     -0.005303
      0.83638      2.88672      6.42977        -0.000565     -0.002711     -0.000140
      0.83182      2.94708     13.34978        -0.002162      0.001359      0.003486
      0.81358      2.87355     20.23626        -0.002688     -0.000033      0.001000
      1.82568      7.52874      3.83488        -0.004183     -0.002274     -0.006450
      1.95166      7.59436     10.82613        -0.005713     -0.003346      0.003365
      1.90571      7.57286     17.71205        -0.000089      0.002060      0.000238
      2.95129      0.73069      2.99393        -0.002584     -0.001355      0.015200
      2.90376      0.71580      9.85408        -0.003914      0.004082      0.003178
      2.92003      0.72618     16.78272         0.003891     -0.000739     -0.003418
     -2.81441      6.21503      3.92562         0.001667      0.005800     -0.007467
     -2.80078      6.19135     10.84610        -0.002507      0.005420     -0.007989
     -2.76653      6.17025     17.72597        -0.000167      0.001455     -0.000322
      7.46140      2.14975      2.94154         0.002746      0.000689     -0.005732
      7.60633      2.07057      9.80730        -0.000536      0.000606      0.000924
      7.49228      2.13208     16.76844        -0.000401     -0.000462     -0.001910
      0.85245      2.76481      3.93068        -0.000188      0.000749     -0.000303
      0.84570      2.74246     10.85885        -0.000749     -0.004849     -0.005069
      0.83681      2.78513     17.73496         0.004622     -0.002660      0.001636
      3.94819      5.35699      2.91844         0.001972     -0.000083     -0.013451
      3.94000      5.55612      9.79090        -0.001322      0.000771      0.005139
      3.95092      5.41711     16.76194         0.001834      0.000214     -0.000199
     -0.83842      4.03251      1.72020         0.003339      0.003096      0.001079
     -0.84311      4.04144      8.61385        -0.002026     -0.000522      0.001088
     -0.84715      4.03389     15.53394         0.005076     -0.000220     -0.000269
      5.63915      4.24159      5.12755         0.007006      0.007062     -0.001478
      5.62069      4.24378     12.05156        -0.002639     -0.002107     -0.002259
      5.62899      4.24267     18.95170         0.001885      0.002004      0.002012
      1.71360      5.50417      1.66128        -0.005806      0.003960     -0.000769
      1.71503      5.54309      8.54349         0.000065     -0.002001      0.004122
      1.71294      5.51477     15.50637         0.003538     -0.000538     -0.004384
      3.08834      2.79100      5.17417        -0.003056     -0.001098      0.003663
      3.07497      2.74262     12.09984        -0.000709      0.002977     -0.002075
      3.06402      2.73508     18.99525         0.003252     -0.002424      0.000434
     -0.85934      6.98936      1.71156        -0.001388      0.001901      0.000852
     -0.87565      6.99023      8.59610         0.000613     -0.002119      0.003618
     -0.85058      6.99172     15.52354         0.001244     -0.002183     -0.000886
      5.67434      1.29350      5.11862         0.000810      0.000826     -0.001455
      5.65815      1.28139     12.07119        -0.001306      0.003618      0.000469
      5.64350      1.28096     18.96809         0.002786      0.000643      0.002808
      5.00291      1.03592      1.59400        -0.003352     -0.005031     -0.001117
      5.06756      1.00509      8.60661        -0.002009      0.000624     -0.000575
      5.02635      1.03368     15.46563         0.002754      0.005214      0.000266
     -0.21898      7.26689      5.25483        -0.000919     -0.000173      0.002824
     -0.25088      7.25008     12.00792        -0.004723     -0.005486      0.001550
     -0.25019      7.24427     18.96892         0.002325      0.000432      0.001194
      6.15170      3.85603      1.66271        -0.001584      0.002669      0.000568
      6.15405      3.82464      8.70729         0.000237      0.004267      0.002840
      6.14908      3.83233     15.50775         0.003197     -0.003538     -0.000836
     -1.36167      4.48761      5.05595         0.005485     -0.000393      0.001193
     -1.37044      4.42368     11.95335        -0.002787      0.002508     -0.000317
     -1.36777      4.44010     18.91643         0.004194      0.001592     -0.003059
      3.14810      3.37917      1.62002         0.002809     -0.002698      0.000593
      3.15500      3.41780      8.69131        -0.006168     -0.006465      0.000549
      3.16702      3.40265     15.49188        -0.000719     -0.000383      0.001111
      1.60055      4.86948      5.10674        -0.001294      0.002795     -0.000969
      1.64405      4.86931     11.96949         0.000938     -0.000384      0.000259
      1.62267      4.85845     18.93740        -0.001315     -0.001138      0.000193
      4.74968      8.26788      1.96804         0.001289     -0.000043      0.003956
      0.05744      0.00087      8.32849        -0.006321      0.001826     -0.004539
      0.00458     -0.00067     15.73460        -0.000745      0.000785     -0.001873
      4.67871      8.26588      5.28264         0.008016     -0.000432     -0.005697
      0.00902      0.00222     12.43562        -0.002579     -0.001215     -0.006124
      4.77384      8.27079     19.19122         0.000189      0.000625      0.004584
      1.17562      2.05982      1.69454         0.000130      0.001989     -0.001124
      1.20424      2.06207      8.64036        -0.003390      0.000578     -0.004100
      1.20342      2.07815     15.50814         0.000949     -0.000578      0.004333
      3.60971      6.05830      5.07798         0.002111      0.003226      0.003902
      3.60463      6.23091     12.03919        -0.000869     -0.001938      0.002685
      3.57704      6.19866     18.94285         0.001053     -0.000065     -0.000328
      7.14577      0.01162      1.66584         0.001691      0.001402     -0.001108
      2.45786      8.26246      8.61116         0.002246      0.002856     -0.004518
      2.38007      8.27100     15.49739        -0.000597      0.000846      0.000955
      2.34750      0.00899      5.18041         0.000499     -0.003064     -0.002702
     -2.40743      8.27201     12.05614        -0.000639     -0.001635      0.002591
      2.39153      0.00320     18.96688        -0.001909      0.000227      0.000969
     -3.58915      6.22188      1.67584         0.000875     -0.003219     -0.004134
     -3.57915      6.20272      8.62542        -0.002932     -0.000064     -0.002727
     -3.57035      6.19526     15.49936         0.001199      0.001459      0.003924
     -1.20840      2.15812      5.10576         0.001698     -0.003129      0.002070
     -1.16782      2.04761     12.05030        -0.003431      0.000573      0.000112
     -1.19636      2.07584     18.95373         0.002611      0.001490      0.000671
     -0.03468      5.48078      6.87709        -0.002232      0.000466     -0.003245
     -0.00539      5.49854     13.77367        -0.000091      0.002012      0.001150
     -0.01534      5.49664     20.69614        -0.001398     -0.002601     -0.000925
      4.80954      2.76432      6.88214         0.002071      0.003446     -0.003730
      4.79771      2.77373     13.77417         0.001205     -0.000230      0.005598
      4.80238      2.78722     20.66166         0.002787     -0.002490     -0.000163
      4.76701      2.72824      3.40272         0.000177      0.004324      0.000179
      4.75929      2.71107     10.36303        -0.000285     -0.004101      0.000456
      4.76666      2.74162     17.23885        -0.000779      0.000425      0.000591
      0.05042      5.58897      3.39837         0.002329      0.005996      0.002491
      0.02435      5.54147     10.29120         0.001781     -0.000185      0.003441
      0.01747      5.53014     17.21723        -0.000928      0.001374      0.004430
      3.65765      0.24603      1.69743         0.010971      0.006492     -0.011350
      3.69684      0.25413      8.59872         0.005156     -0.002997     -0.010122
      3.67562      0.24830     15.51214        -0.007774     -0.001390      0.000085
      1.13710      8.03519      5.13481        -0.003342     -0.002807      0.004413
      1.10727      8.01952     12.06050         0.007195      0.004340     -0.007647
      1.10504      8.02189     18.96755        -0.001914     -0.003229     -0.007465
      7.50050      3.06978      1.69048        -0.000710     -0.006276      0.010430
      7.51128      3.05596      8.61095        -0.000214     -0.008262     -0.006420
      7.50503      3.05457     15.51978        -0.007463      0.000680      0.003271
     -2.72883      5.24151      5.13152        -0.007247     -0.011338      0.010114
     -2.71752      5.20929     12.04720         0.007717      0.000985      0.009058
     -2.72090      5.22111     18.95456        -0.002418     -0.004948     -0.000196
      3.15470      4.93961      1.65075         0.004357      0.001391      0.008930
      3.15989      4.97536      8.58079         0.005459      0.010685     -0.011365
      3.16167      4.96579     15.50395        -0.003519      0.000130      0.000135
      1.62790      3.30643      5.16215         0.002814      0.000525      0.004604
      1.63319      3.31107     12.07047         0.000681      0.001668     -0.000201
      1.61818      3.29609     18.97708         0.002464      0.002908     -0.001612
      3.95483      8.19735      5.94403        -0.011344     -0.002388      0.001826
      0.00046     -0.00201     13.41374        -0.000869      0.000066      0.003817
      4.76086      8.27061     20.16939         0.000527      0.000411      0.001641
      4.69885      8.26190      2.94885        -0.000336     -0.001007     -0.005410
      0.21042      0.01745      7.35842        -0.012990      0.000707     -0.001276
     -4.77504      8.27037     16.71306        -0.003115     -0.000018     -0.000167
 -----------------------------------------------------------------------------------
    total drift:                                0.006938     -0.009442      0.003097


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61398098 eV

  energy  without entropy=     -934.61398098  energy(sigma->0) =     -934.61398098
 
 d Force = 0.5224657E-04[ 0.484E-04, 0.561E-04]  d Energy = 0.5234485E-04-0.983E-07
 d Force = 0.3639073E-01[ 0.363E-01, 0.364E-01]  d Ewald  = 0.3639022E-01 0.501E-06


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


    POTLOK:  cpu time    0.05: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.51048      0.67820     -0.49014
      0.67820    -43.33306     -0.20689
     -0.49014     -0.20689    -45.74256
  FORCES: max atom, RMS     0.017069    0.006331
  FORCE total and by dimension    0.072743    0.015200
  Stress total and by dimension   78.923178   47.510483
 Conjugate gradient step on ions:
 trial-energy change:   -0.000052  1 .order   -0.000052   -0.000056   -0.000048
  (g-gl).g = 0.144E-03      g.g   = 0.162E-03  gl.gl    = 0.804E-04
 g(Force)  = 0.162E-03   g(Stress)= 0.000E+00 ortho     = 0.171E-04
 gamma     =   1.79358
 trial     =   0.29041
 opt step  =   1.16165  (harmonic =   2.11913) maximal distance =0.00058487
 next E    =  -934.614133   (d E  =  -0.00020)


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


    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   :      61351.49 KBytes
  max/ min on nodes  :       5747.20       4787.84

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


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


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.7695198E-05  (-0.5403463E-02)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8614063 magnetization 

 Broyden mixing:
  rms(total) = 0.60399E-02    rms(broyden)= 0.60128E-02
  rms(prec ) = 0.61363E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.41939200
  -Hartree energ DENC   =    -17285.58481458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61558837
  PAW double counting   =    101753.35998918  -101749.62988438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.60286252
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61397354 eV

  energy without entropy =     -934.61397354  energy(sigma->0) =     -934.61397354


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




----------------------------------------- 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    0.73: 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) :-0.1324487E-03  (-0.1555146E-03)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8615086 magnetization 

 Broyden mixing:
  rms(total) = 0.22887E-02    rms(broyden)= 0.22798E-02
  rms(prec ) = 0.24081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0091
  1.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.41939200
  -Hartree energ DENC   =    -17285.54259807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61267131
  PAW double counting   =    101750.91400688  -101747.18403580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64216071
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61410599 eV

  energy without entropy =     -934.61410599  energy(sigma->0) =     -934.61410599


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




----------------------------------------- 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    0.90: 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  :  5109
 total energy-change (2. order) : 0.1338845E-04  (-0.4914256E-05)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8614345 magnetization 

 Broyden mixing:
  rms(total) = 0.13693E-02    rms(broyden)= 0.13681E-02
  rms(prec ) = 0.14538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6186
  1.0426  2.1946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.41939200
  -Hartree energ DENC   =    -17285.54514434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61294993
  PAW double counting   =    101750.36020357  -101746.62971593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64039620
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61409260 eV

  energy without entropy =     -934.61409260  energy(sigma->0) =     -934.61409260


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




----------------------------------------- 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    0.72: 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  :  3974
 total energy-change (2. order) : 0.2948495E-05  (-0.3049897E-05)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8612982 magnetization 

 Broyden mixing:
  rms(total) = 0.43841E-03    rms(broyden)= 0.43771E-03
  rms(prec ) = 0.46986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3314
  2.1828  0.9056  0.9056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.41939200
  -Hartree energ DENC   =    -17285.54530931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61312616
  PAW double counting   =    101749.56926305  -101745.83770380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64147614
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61408965 eV

  energy without entropy =     -934.61408965  energy(sigma->0) =     -934.61408965


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




----------------------------------------- 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    0.48: 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  :  2628
 total energy-change (2. order) : 0.6446644E-06  (-0.1986575E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8612982 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.41939200
  -Hartree energ DENC   =    -17285.54132384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61285130
  PAW double counting   =    101749.46683275  -101745.73508313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64537648
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61408901 eV

  energy without entropy =     -934.61408901  energy(sigma->0) =     -934.61408901


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




 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 -71.4937       2 -71.4891       3 -71.4739       4 -71.5810       5 -71.4664
       6 -71.4767       7 -71.5195       8 -71.4719       9 -71.4838      10 -71.5389
      11 -71.4577      12 -71.4675      13 -71.5343      14 -71.4780      15 -71.4837
      16 -71.5193      17 -71.4802      18 -71.4669      19 -71.4996      20 -71.5107
      21 -71.5129      22 -71.4823      23 -71.4987      24 -71.4592      25 -71.5708
      26 -71.5009      27 -71.4951      28 -71.5077      29 -71.5036      30 -71.4647
      31 -71.5441      32 -71.5036      33 -71.4870      34 -71.5406      35 -71.4767
      36 -71.4565      37 -71.7141      38 -71.7404      39 -71.6919      40 -71.7806
      41 -71.7189      42 -71.7244      43 -71.7370      44 -71.7363      45 -71.6917
      46 -71.7495      47 -71.7315      48 -71.7210      49 -71.7322      50 -71.7316
      51 -71.6901      52 -71.6875      53 -71.7430      54 -71.7261      55 -71.7123
      56 -71.7030      57 -71.6861      58 -71.6888      59 -71.6995      60 -71.7057
      61 -71.7043      62 -71.7011      63 -71.6885      64 -71.8129      65 -71.6871
      66 -71.7014      67 -71.7045      68 -71.6952      69 -71.6863      70 -71.7736
      71 -71.6993      72 -71.6980      73 -71.1031      74 -71.0132      75 -71.1912
      76 -71.2632      77 -71.0828      78 -71.2017      79 -44.6204      80 -44.5793
      81 -44.6012      82 -44.7269      83 -44.6126      84 -44.5958      85 -44.5984
      86 -44.6668      87 -44.6099      88 -44.8478      89 -44.6020      90 -44.6135
      91 -44.6388      92 -44.5545      93 -44.5999      94 -44.6361      95 -44.6050
      96 -44.5972      97 -44.8603      98 -44.9356      99 -44.9119     100 -44.9391
     101 -44.8023     102 -44.8008     103 -44.9236     104 -44.8707     105 -44.8872
     106 -44.8405     107 -44.8646     108 -44.8159     109 -86.5553     110 -86.5543
     111 -86.5240     112 -86.5707     113 -86.5497     114 -86.5513     115 -86.5542
     116 -86.5513     117 -86.5283     118 -86.6182     119 -86.5388     120 -86.5430
     121 -86.5707     122 -86.5455     123 -86.5255     124 -86.5881     125 -86.5482
     126 -86.5419     127 -36.0945     128 -35.7488     129 -35.9403     130 -35.6705
     131 -35.6320     132 -35.9151
 
 
 
 E-fermi :   2.0604     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0502      2.00000
      2     -36.0432      2.00000
      3     -36.0320      2.00000
      4     -36.0250      2.00000
      5     -36.0019      2.00000
      6     -35.9912      2.00000
      7     -35.9909      2.00000
      8     -35.9760      2.00000
      9     -35.9592      2.00000
     10     -35.9577      2.00000
     11     -35.9351      2.00000
     12     -35.9241      2.00000
     13     -35.9225      2.00000
     14     -35.8559      2.00000
     15     -35.7862      2.00000
     16     -35.7681      2.00000
     17     -35.7612      2.00000
     18     -35.7437      2.00000
     19     -35.7376      2.00000
     20     -35.7355      2.00000
     21     -35.7337      2.00000
     22     -35.7281      2.00000
     23     -35.7261      2.00000
     24     -35.7253      2.00000
     25     -35.7243      2.00000
     26     -35.7236      2.00000
     27     -35.7230      2.00000
     28     -35.7214      2.00000
     29     -35.7048      2.00000
     30     -35.6813      2.00000
     31     -18.3417      2.00000
     32     -18.3080      2.00000
     33     -18.3055      2.00000
     34     -18.2961      2.00000
     35     -18.2705      2.00000
     36     -18.2598      2.00000
     37     -18.2536      2.00000
     38     -18.2508      2.00000
     39     -18.2430      2.00000
     40     -18.2250      2.00000
     41     -18.2189      2.00000
     42     -18.1782      2.00000
     43     -18.1681      2.00000
     44     -18.1593      2.00000
     45     -18.1550      2.00000
     46     -18.1420      2.00000
     47     -18.0725      2.00000
     48     -18.0648      2.00000
     49     -17.5664      2.00000
     50     -17.4492      2.00000
     51     -17.4479      2.00000
     52     -17.3312      2.00000
     53     -17.2921      2.00000
     54     -17.2717      2.00000
     55     -17.2559      2.00000
     56     -17.2516      2.00000
     57     -17.2385      2.00000
     58     -17.2329      2.00000
     59     -17.2247      2.00000
     60     -17.2241      2.00000
     61     -17.2188      2.00000
     62     -17.2019      2.00000
     63     -17.1917      2.00000
     64     -17.1838      2.00000
     65     -17.1817      2.00000
     66     -17.1628      2.00000
     67     -17.1596      2.00000
     68     -17.1525      2.00000
     69     -17.1312      2.00000
     70     -17.1241      2.00000
     71     -17.1156      2.00000
     72     -17.1103      2.00000
     73     -17.0977      2.00000
     74     -17.0905      2.00000
     75     -17.0836      2.00000
     76     -17.0802      2.00000
     77     -17.0759      2.00000
     78     -17.0734      2.00000
     79     -17.0668      2.00000
     80     -17.0561      2.00000
     81     -17.0554      2.00000
     82     -17.0512      2.00000
     83     -17.0436      2.00000
     84     -17.0399      2.00000
     85     -17.0365      2.00000
     86     -17.0328      2.00000
     87     -17.0252      2.00000
     88     -17.0053      2.00000
     89     -16.9969      2.00000
     90     -16.9840      2.00000
     91     -16.9765      2.00000
     92     -16.9635      2.00000
     93     -16.9606      2.00000
     94     -16.9540      2.00000
     95     -16.9362      2.00000
     96     -16.9151      2.00000
     97     -16.9003      2.00000
     98     -16.8973      2.00000
     99     -16.8946      2.00000
    100     -16.8906      2.00000
    101     -16.8878      2.00000
    102     -16.8848      2.00000
    103     -16.8783      2.00000
    104     -16.8756      2.00000
    105     -16.8704      2.00000
    106     -16.8696      2.00000
    107     -16.8650      2.00000
    108     -16.8591      2.00000
    109     -16.8560      2.00000
    110     -16.8528      2.00000
    111     -16.8467      2.00000
    112     -16.8379      2.00000
    113     -16.8358      2.00000
    114     -16.8330      2.00000
    115     -16.8231      2.00000
    116     -16.8090      2.00000
    117     -16.8015      2.00000
    118     -16.7970      2.00000
    119     -16.7925      2.00000
    120     -16.7836      2.00000
    121     -16.7740      2.00000
    122     -16.7436      2.00000
    123     -16.7308      2.00000
    124     -16.7060      2.00000
    125     -16.6960      2.00000
    126     -16.6924      2.00000
    127     -16.6867      2.00000
    128     -16.6836      2.00000
    129     -16.6827      2.00000
    130     -16.6742      2.00000
    131     -16.6432      2.00000
    132     -16.6417      2.00000
    133     -16.6370      2.00000
    134     -16.6268      2.00000
    135     -16.6106      2.00000
    136     -16.6026      2.00000
    137     -16.5981      2.00000
    138     -16.5957      2.00000
    139     -15.5906      2.00000
    140     -15.4557      2.00000
    141     -15.4450      2.00000
    142     -15.4395      2.00000
    143     -15.4236      2.00000
    144     -15.3935      2.00000
    145     -15.3841      2.00000
    146     -15.3814      2.00000
    147     -15.3762      2.00000
    148     -15.3722      2.00000
    149     -15.3628      2.00000
    150     -15.3462      2.00000
    151     -15.3257      2.00000
    152     -15.3237      2.00000
    153     -15.3134      2.00000
    154     -15.3063      2.00000
    155     -15.2768      2.00000
    156     -15.2542      2.00000
    157     -15.2441      2.00000
    158     -15.2331      2.00000
    159     -15.2305      2.00000
    160     -15.2258      2.00000
    161     -15.2073      2.00000
    162     -15.2063      2.00000
    163     -15.2020      2.00000
    164     -15.1972      2.00000
    165     -15.1894      2.00000
    166     -15.1856      2.00000
    167     -15.1852      2.00000
    168     -15.1752      2.00000
    169     -15.1717      2.00000
    170     -15.1695      2.00000
    171     -15.1645      2.00000
    172     -15.1565      2.00000
    173     -15.1452      2.00000
    174     -15.1423      2.00000
    175     -15.1302      2.00000
    176     -15.1016      2.00000
    177     -15.0964      2.00000
    178     -15.0920      2.00000
    179     -15.0889      2.00000
    180     -15.0851      2.00000
    181     -15.0811      2.00000
    182     -15.0577      2.00000
    183     -15.0552      2.00000
    184     -15.0495      2.00000
    185     -15.0427      2.00000
    186     -15.0375      2.00000
    187     -15.0326      2.00000
    188     -15.0144      2.00000
    189     -15.0095      2.00000
    190     -14.9562      2.00000
    191     -14.9488      2.00000
    192     -14.9349      2.00000
    193     -14.9058      2.00000
    194     -14.8021      2.00000
    195     -14.7497      2.00000
    196     -14.6582      2.00000
    197     -14.6505      2.00000
    198     -14.5310      2.00000
    199      -5.3331      2.00000
    200      -5.1881      2.00000
    201      -5.1790      2.00000
    202      -5.0070      2.00000
    203      -5.0045      2.00000
    204      -4.9392      2.00000
    205      -4.9313      2.00000
    206      -4.9229      2.00000
    207      -4.9116      2.00000
    208      -4.9056      2.00000
    209      -4.8963      2.00000
    210      -4.8590      2.00000
    211      -4.8480      2.00000
    212      -4.8305      2.00000
    213      -4.8290      2.00000
    214      -4.8255      2.00000
    215      -4.8127      2.00000
    216      -4.8092      2.00000
    217      -3.2020      2.00000
    218      -3.1360      2.00000
    219      -3.0851      2.00000
    220      -3.0737      2.00000
    221      -3.0382      2.00000
    222      -3.0269      2.00000
    223      -3.0254      2.00000
    224      -3.0190      2.00000
    225      -3.0107      2.00000
    226      -2.9972      2.00000
    227      -2.9926      2.00000
    228      -2.9873      2.00000
    229      -2.9812      2.00000
    230      -2.9771      2.00000
    231      -2.9604      2.00000
    232      -2.9338      2.00000
    233      -2.9286      2.00000
    234      -2.9255      2.00000
    235      -2.8704      2.00000
    236      -2.8592      2.00000
    237      -2.7993      2.00000
    238      -2.7850      2.00000
    239      -2.7769      2.00000
    240      -2.7558      2.00000
    241      -2.7502      2.00000
    242      -2.7243      2.00000
    243      -2.7023      2.00000
    244      -2.6576      2.00000
    245      -2.6542      2.00000
    246      -2.6428      2.00000
    247      -2.6400      2.00000
    248      -2.6270      2.00000
    249      -2.6061      2.00000
    250      -2.6011      2.00000
    251      -2.5761      2.00000
    252      -2.5671      2.00000
    253      -2.5554      2.00000
    254      -2.5498      2.00000
    255      -2.5446      2.00000
    256      -2.5440      2.00000
    257      -2.4979      2.00000
    258      -2.4812      2.00000
    259      -2.4795      2.00000
    260      -2.4723      2.00000
    261      -2.4631      2.00000
    262      -2.4578      2.00000
    263      -2.4398      2.00000
    264      -2.4353      2.00000
    265      -2.4336      2.00000
    266      -2.4217      2.00000
    267      -2.4079      2.00000
    268      -2.4069      2.00000
    269      -2.3830      2.00000
    270      -2.3577      2.00000
    271      -2.3397      2.00000
    272      -2.2974      2.00000
    273      -2.2730      2.00000
    274      -2.0909      2.00000
    275      -2.0031      2.00000
    276      -1.7887      2.00000
    277      -1.1178      2.00000
    278      -1.1009      2.00000
    279      -1.0670      2.00000
    280      -1.0566      2.00000
    281      -1.0504      2.00000
    282      -1.0230      2.00000
    283      -0.8957      2.00000
    284      -0.8747      2.00000
    285      -0.8697      2.00000
    286      -0.8628      2.00000
    287      -0.7952      2.00000
    288      -0.7900      2.00000
    289      -0.7494      2.00000
    290      -0.7430      2.00000
    291      -0.7203      2.00000
    292      -0.6971      2.00000
    293      -0.6912      2.00000
    294      -0.6873      2.00000
    295      -0.6810      2.00000
    296      -0.6627      2.00000
    297      -0.6529      2.00000
    298      -0.6176      2.00000
    299      -0.5379      2.00000
    300      -0.5226      2.00000
    301      -0.5168      2.00000
    302      -0.5124      2.00000
    303      -0.5005      2.00000
    304      -0.4953      2.00000
    305      -0.4892      2.00000
    306      -0.4711      2.00000
    307      -0.4664      2.00000
    308      -0.4651      2.00000
    309      -0.4626      2.00000
    310      -0.4488      2.00000
    311      -0.4314      2.00000
    312      -0.4073      2.00000
    313      -0.3999      2.00000
    314      -0.3920      2.00000
    315      -0.3795      2.00000
    316      -0.3643      2.00000
    317      -0.3494      2.00000
    318      -0.3452      2.00000
    319      -0.3406      2.00000
    320      -0.3306      2.00000
    321      -0.3167      2.00000
    322      -0.2975      2.00000
    323      -0.2872      2.00000
    324      -0.2785      2.00000
    325      -0.2668      2.00000
    326      -0.2662      2.00000
    327      -0.2548      2.00000
    328      -0.2443      2.00000
    329      -0.0673      2.00000
    330      -0.0593      2.00000
    331       0.0068      2.00000
    332       0.0169      2.00000
    333       0.0372      2.00000
    334       0.0382      2.00000
    335       0.0452      2.00000
    336       0.0483      2.00000
    337       0.0541      2.00000
    338       0.0835      2.00000
    339       0.0979      2.00000
    340       0.1109      2.00000
    341       0.1204      2.00000
    342       0.1359      2.00000
    343       0.1393      2.00000
    344       0.1757      2.00000
    345       0.1809      2.00000
    346       0.1855      2.00000
    347       0.1908      2.00000
    348       0.1992      2.00000
    349       0.2023      2.00000
    350       0.2062      2.00000
    351       0.2306      2.00000
    352       0.2437      2.00000
    353       0.2560      2.00000
    354       0.2626      2.00000
    355       0.2706      2.00000
    356       0.2800      2.00000
    357       0.2934      2.00000
    358       0.2965      2.00000
    359       0.3798      2.00000
    360       0.3962      2.00000
    361       0.4087      2.00000
    362       0.4108      2.00000
    363       0.4263      2.00000
    364       0.4559      2.00000
    365       0.4894      2.00000
    366       0.6817      2.00000
    367       0.8766      2.00000
    368       0.9291      2.00000
    369       0.9335      2.00000
    370       0.9417      2.00000
    371       0.9568      2.00000
    372       0.9694      2.00000
    373       0.9748      2.00000
    374       0.9992      2.00000
    375       1.0012      2.00000
    376       1.0150      2.00000
    377       1.0342      2.00000
    378       1.0422      2.00000
    379       1.0643      2.00000
    380       1.1254      2.00000
    381       1.1426      2.00000
    382       1.1889      2.00000
    383       1.1951      2.00000
    384       1.2041      2.00000
    385       1.2334      2.00000
    386       1.2388      2.00000
    387       1.2448      2.00000
    388       1.2490      2.00000
    389       1.2547      2.00000
    390       1.2624      2.00000
    391       1.2670      2.00000
    392       1.2712      2.00000
    393       1.2822      2.00000
    394       1.2867      2.00000
    395       1.3013      2.00000
    396       1.3075      2.00000
    397       1.3208      2.00000
    398       1.3273      2.00000
    399       1.3537      2.00000
    400       1.3715      2.00000
    401       1.3788      2.00000
    402       1.4069      2.00000
    403       1.4120      2.00000
    404       1.4244      2.00000
    405       1.4270      2.00000
    406       1.4386      2.00000
    407       1.4613      2.00000
    408       1.4777      2.00000
    409       1.4858      2.00000
    410       1.5248      2.00000
    411       1.5347      2.00000
    412       1.5407      2.00000
    413       1.5725      2.00000
    414       1.5849      2.00000
    415       1.6325      2.00000
    416       1.6357      2.00000
    417       1.6472      2.00000
    418       1.6524      2.00000
    419       1.6565      2.00000
    420       1.6804      2.00000
    421       1.6884      2.00000
    422       1.6941      2.00000
    423       1.6963      2.00000
    424       1.7035      2.00000
    425       1.7117      2.00000
    426       1.7289      2.00000
    427       1.7408      2.00000
    428       1.7454      2.00000
    429       1.7628      2.00000
    430       1.7842      2.00000
    431       1.8007      2.00000
    432       1.8064      2.00000
    433       7.1316      0.00000
    434       7.7440      0.00000
    435       7.7937      0.00000
    436       8.1715      0.00000
    437       8.4082      0.00000
    438       8.4502      0.00000
    439       8.4939      0.00000
    440       8.5046      0.00000
    441       8.5407      0.00000
    442       8.5511      0.00000
    443       8.5683      0.00000
    444       8.5846      0.00000
    445       8.5907      0.00000
    446       8.6167      0.00000
    447       8.6334      0.00000
    448       8.6629      0.00000
    449       8.6865      0.00000
    450       8.7021      0.00000
    451       8.7215      0.00000
    452       8.7296      0.00000
    453       8.7345      0.00000
    454       8.7397      0.00000
    455       8.7728      0.00000
    456       8.8214      0.00000
    457       8.8843      0.00000
    458       8.9320      0.00000
    459       8.9473      0.00000
    460       8.9601      0.00000
    461       9.0181      0.00000
    462       9.0266      0.00000
    463       9.0405      0.00000
    464       9.0437      0.00000
    465       9.0509      0.00000
    466       9.0720      0.00000
    467       9.0759      0.00000
    468       9.0847      0.00000
    469       9.0925      0.00000
    470       9.1209      0.00000
    471       9.1450      0.00000
    472       9.1552      0.00000
    473       9.1838      0.00000
    474       9.2006      0.00000
    475       9.2140      0.00000
    476       9.2339      0.00000
    477       9.2452      0.00000
    478       9.2484      0.00000
    479       9.2582      0.00000
    480       9.2607      0.00000
    481       9.2727      0.00000
    482       9.2782      0.00000
    483       9.2967      0.00000
    484       9.3035      0.00000
    485       9.3285      0.00000
    486       9.3292      0.00000
    487       9.3467      0.00000
    488       9.3705      0.00000
    489       9.3881      0.00000
    490       9.4545      0.00000
    491       9.4702      0.00000
    492       9.4959      0.00000
    493       9.5028      0.00000
    494       9.5150      0.00000
    495       9.5277      0.00000
    496       9.5353      0.00000
    497       9.5424      0.00000
    498       9.5479      0.00000
    499       9.5547      0.00000
    500       9.5636      0.00000
    501       9.5698      0.00000
    502       9.5770      0.00000
    503       9.5932      0.00000
    504       9.6079      0.00000
    505       9.6151      0.00000
    506       9.6202      0.00000
    507       9.6318      0.00000
    508       9.6390      0.00000
    509       9.6592      0.00000
    510       9.6706      0.00000
    511       9.6752      0.00000
    512       9.6800      0.00000
    513       9.6961      0.00000
    514       9.7025      0.00000
    515       9.7100      0.00000
    516       9.7250      0.00000
    517       9.7357      0.00000
    518       9.7457      0.00000
    519       9.7752      0.00000
    520       9.7953      0.00000
    521       9.8180      0.00000
    522       9.8735      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0502      2.00000
      2     -36.0432      2.00000
      3     -36.0320      2.00000
      4     -36.0250      2.00000
      5     -36.0019      2.00000
      6     -35.9912      2.00000
      7     -35.9909      2.00000
      8     -35.9760      2.00000
      9     -35.9592      2.00000
     10     -35.9577      2.00000
     11     -35.9351      2.00000
     12     -35.9241      2.00000
     13     -35.9225      2.00000
     14     -35.8559      2.00000
     15     -35.7862      2.00000
     16     -35.7681      2.00000
     17     -35.7612      2.00000
     18     -35.7437      2.00000
     19     -35.7376      2.00000
     20     -35.7355      2.00000
     21     -35.7337      2.00000
     22     -35.7281      2.00000
     23     -35.7261      2.00000
     24     -35.7253      2.00000
     25     -35.7243      2.00000
     26     -35.7236      2.00000
     27     -35.7230      2.00000
     28     -35.7214      2.00000
     29     -35.7048      2.00000
     30     -35.6813      2.00000
     31     -18.3415      2.00000
     32     -18.3069      2.00000
     33     -18.3037      2.00000
     34     -18.2931      2.00000
     35     -18.2866      2.00000
     36     -18.2762      2.00000
     37     -18.2713      2.00000
     38     -18.2533      2.00000
     39     -18.2299      2.00000
     40     -18.2216      2.00000
     41     -18.2173      2.00000
     42     -18.2054      2.00000
     43     -18.1665      2.00000
     44     -18.1607      2.00000
     45     -18.1318      2.00000
     46     -18.1250      2.00000
     47     -18.1160      2.00000
     48     -18.0283      2.00000
     49     -17.4201      2.00000
     50     -17.3987      2.00000
     51     -17.3724      2.00000
     52     -17.3639      2.00000
     53     -17.3490      2.00000
     54     -17.3461      2.00000
     55     -17.3100      2.00000
     56     -17.2504      2.00000
     57     -17.2397      2.00000
     58     -17.2286      2.00000
     59     -17.2213      2.00000
     60     -17.2205      2.00000
     61     -17.2150      2.00000
     62     -17.2028      2.00000
     63     -17.1933      2.00000
     64     -17.1886      2.00000
     65     -17.1723      2.00000
     66     -17.1663      2.00000
     67     -17.1550      2.00000
     68     -17.1505      2.00000
     69     -17.1432      2.00000
     70     -17.1354      2.00000
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    215      -4.7894      2.00000
    216      -4.7406      2.00000
    217      -3.3637      2.00000
    218      -3.2722      2.00000
    219      -3.2446      2.00000
    220      -3.2144      2.00000
    221      -3.1972      2.00000
    222      -3.1888      2.00000
    223      -3.0916      2.00000
    224      -3.0077      2.00000
    225      -2.9884      2.00000
    226      -2.9875      2.00000
    227      -2.9659      2.00000
    228      -2.9639      2.00000
    229      -2.9572      2.00000
    230      -2.9358      2.00000
    231      -2.9061      2.00000
    232      -2.8883      2.00000
    233      -2.8847      2.00000
    234      -2.8674      2.00000
    235      -2.8615      2.00000
    236      -2.8511      2.00000
    237      -2.8486      2.00000
    238      -2.8262      2.00000
    239      -2.8133      2.00000
    240      -2.8015      2.00000
    241      -2.7950      2.00000
    242      -2.7842      2.00000
    243      -2.7338      2.00000
    244      -2.6681      2.00000
    245      -2.6609      2.00000
    246      -2.6441      2.00000
    247      -2.6333      2.00000
    248      -2.6309      2.00000
    249      -2.6185      2.00000
    250      -2.6033      2.00000
    251      -2.5920      2.00000
    252      -2.5815      2.00000
    253      -2.5616      2.00000
    254      -2.5403      2.00000
    255      -2.5004      2.00000
    256      -2.4893      2.00000
    257      -2.4649      2.00000
    258      -2.4514      2.00000
    259      -2.4408      2.00000
    260      -2.4355      2.00000
    261      -2.4254      2.00000
    262      -2.4204      2.00000
    263      -2.4065      2.00000
    264      -2.3924      2.00000
    265      -2.3688      2.00000
    266      -2.3558      2.00000
    267      -2.3418      2.00000
    268      -2.3347      2.00000
    269      -2.3285      2.00000
    270      -2.3207      2.00000
    271      -2.2611      2.00000
    272      -2.2537      2.00000
    273      -2.1916      2.00000
    274      -2.0834      2.00000
    275      -1.9832      2.00000
    276      -1.7770      2.00000
    277      -1.0704      2.00000
    278      -1.0080      2.00000
    279      -0.9903      2.00000
    280      -0.9861      2.00000
    281      -0.9787      2.00000
    282      -0.9666      2.00000
    283      -0.9584      2.00000
    284      -0.8486      2.00000
    285      -0.8374      2.00000
    286      -0.8268      2.00000
    287      -0.7970      2.00000
    288      -0.7948      2.00000
    289      -0.7847      2.00000
    290      -0.7748      2.00000
    291      -0.7520      2.00000
    292      -0.6985      2.00000
    293      -0.6749      2.00000
    294      -0.6280      2.00000
    295      -0.6172      2.00000
    296      -0.5929      2.00000
    297      -0.5823      2.00000
    298      -0.5723      2.00000
    299      -0.5648      2.00000
    300      -0.5587      2.00000
    301      -0.5549      2.00000
    302      -0.5394      2.00000
    303      -0.5179      2.00000
    304      -0.4992      2.00000
    305      -0.4883      2.00000
    306      -0.4844      2.00000
    307      -0.4700      2.00000
    308      -0.4670      2.00000
    309      -0.4647      2.00000
    310      -0.4466      2.00000
    311      -0.4294      2.00000
    312      -0.4278      2.00000
    313      -0.4138      2.00000
    314      -0.4016      2.00000
    315      -0.3926      2.00000
    316      -0.3591      2.00000
    317      -0.3426      2.00000
    318      -0.3284      2.00000
    319      -0.3268      2.00000
    320      -0.3237      2.00000
    321      -0.3074      2.00000
    322      -0.2997      2.00000
    323      -0.2879      2.00000
    324      -0.2528      2.00000
    325      -0.2499      2.00000
    326      -0.2445      2.00000
    327      -0.2109      2.00000
    328      -0.2010      2.00000
    329      -0.1937      2.00000
    330      -0.1566      2.00000
    331      -0.1123      2.00000
    332      -0.0838      2.00000
    333      -0.0549      2.00000
    334      -0.0419      2.00000
    335      -0.0383      2.00000
    336      -0.0344      2.00000
    337       0.0256      2.00000
    338       0.0444      2.00000
    339       0.0643      2.00000
    340       0.1016      2.00000
    341       0.1060      2.00000
    342       0.1130      2.00000
    343       0.1501      2.00000
    344       0.1541      2.00000
    345       0.1579      2.00000
    346       0.1658      2.00000
    347       0.1688      2.00000
    348       0.1856      2.00000
    349       0.2042      2.00000
    350       0.2087      2.00000
    351       0.2244      2.00000
    352       0.2324      2.00000
    353       0.2716      2.00000
    354       0.3114      2.00000
    355       0.3200      2.00000
    356       0.3356      2.00000
    357       0.3381      2.00000
    358       0.4251      2.00000
    359       0.4306      2.00000
    360       0.4521      2.00000
    361       0.4720      2.00000
    362       0.4871      2.00000
    363       0.5029      2.00000
    364       0.5114      2.00000
    365       0.5171      2.00000
    366       0.5620      2.00000
    367       0.8383      2.00000
    368       0.9035      2.00000
    369       0.9143      2.00000
    370       0.9217      2.00000
    371       0.9440      2.00000
    372       0.9837      2.00000
    373       1.0429      2.00000
    374       1.0472      2.00000
    375       1.0643      2.00000
    376       1.0812      2.00000
    377       1.0887      2.00000
    378       1.1023      2.00000
    379       1.1451      2.00000
    380       1.1487      2.00000
    381       1.1529      2.00000
    382       1.1600      2.00000
    383       1.1838      2.00000
    384       1.1887      2.00000
    385       1.1966      2.00000
    386       1.2073      2.00000
    387       1.2235      2.00000
    388       1.2279      2.00000
    389       1.2468      2.00000
    390       1.2562      2.00000
    391       1.2659      2.00000
    392       1.2744      2.00000
    393       1.2847      2.00000
    394       1.2985      2.00000
    395       1.3157      2.00000
    396       1.3289      2.00000
    397       1.3441      2.00000
    398       1.3479      2.00000
    399       1.3506      2.00000
    400       1.3633      2.00000
    401       1.3721      2.00000
    402       1.3914      2.00000
    403       1.4043      2.00000
    404       1.4077      2.00000
    405       1.4374      2.00000
    406       1.4411      2.00000
    407       1.4588      2.00000
    408       1.4722      2.00000
    409       1.4816      2.00000
    410       1.4936      2.00000
    411       1.5033      2.00000
    412       1.5174      2.00000
    413       1.5379      2.00000
    414       1.5489      2.00000
    415       1.5540      2.00000
    416       1.5637      2.00000
    417       1.5776      2.00000
    418       1.5818      2.00000
    419       1.5947      2.00000
    420       1.6100      2.00000
    421       1.6117      2.00000
    422       1.6259      2.00000
    423       1.6371      2.00000
    424       1.6527      2.00000
    425       1.6752      2.00000
    426       1.7309      2.00000
    427       1.7581      2.00000
    428       1.7721      2.00000
    429       1.7949      2.00000
    430       1.8020      2.00000
    431       1.8093      2.00000
    432       1.8207      2.00000
    433       7.6893      0.00000
    434       8.1004      0.00000
    435       8.1367      0.00000
    436       8.2097      0.00000
    437       8.2766      0.00000
    438       8.4198      0.00000
    439       8.4347      0.00000
    440       8.4482      0.00000
    441       8.4761      0.00000
    442       8.4891      0.00000
    443       8.5070      0.00000
    444       8.5512      0.00000
    445       8.5608      0.00000
    446       8.6066      0.00000
    447       8.6148      0.00000
    448       8.6494      0.00000
    449       8.6931      0.00000
    450       8.7547      0.00000
    451       8.7728      0.00000
    452       8.7954      0.00000
    453       8.8050      0.00000
    454       8.8320      0.00000
    455       8.8593      0.00000
    456       8.8798      0.00000
    457       8.8918      0.00000
    458       8.9124      0.00000
    459       8.9227      0.00000
    460       8.9279      0.00000
    461       8.9605      0.00000
    462       8.9667      0.00000
    463       8.9917      0.00000
    464       9.0033      0.00000
    465       9.0293      0.00000
    466       9.0550      0.00000
    467       9.0684      0.00000
    468       9.0802      0.00000
    469       9.1253      0.00000
    470       9.1329      0.00000
    471       9.1451      0.00000
    472       9.1543      0.00000
    473       9.1775      0.00000
    474       9.1854      0.00000
    475       9.2055      0.00000
    476       9.2343      0.00000
    477       9.2389      0.00000
    478       9.2523      0.00000
    479       9.2554      0.00000
    480       9.2784      0.00000
    481       9.3067      0.00000
    482       9.3243      0.00000
    483       9.3272      0.00000
    484       9.3365      0.00000
    485       9.3385      0.00000
    486       9.3514      0.00000
    487       9.3577      0.00000
    488       9.3809      0.00000
    489       9.3948      0.00000
    490       9.4001      0.00000
    491       9.4014      0.00000
    492       9.4210      0.00000
    493       9.4251      0.00000
    494       9.4290      0.00000
    495       9.4440      0.00000
    496       9.4538      0.00000
    497       9.4596      0.00000
    498       9.4744      0.00000
    499       9.4813      0.00000
    500       9.4938      0.00000
    501       9.5008      0.00000
    502       9.5031      0.00000
    503       9.5124      0.00000
    504       9.5396      0.00000
    505       9.5646      0.00000
    506       9.5738      0.00000
    507       9.5863      0.00000
    508       9.6148      0.00000
    509       9.6323      0.00000
    510       9.6497      0.00000
    511       9.6767      0.00000
    512       9.6854      0.00000
    513       9.7149      0.00000
    514       9.7291      0.00000
    515       9.7355      0.00000
    516       9.7569      0.00000
    517       9.7616      0.00000
    518       9.7791      0.00000
    519       9.8098      0.00000
    520       9.8198      0.00000
    521       9.8396      0.00000
    522       9.8746      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.353
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.20181-16858.67407-15889.01139    27.28336    45.71739   -32.23761
  Hartree  5633.39069  5602.57906  6049.56403    13.07628    26.73700    -5.52866
  E(xc)   -4053.01629 -4053.26913 -4048.67460     0.09870     0.02391    -0.24733
  Local   -2090.10900 -2010.30806 -3350.34541   -38.72370   -72.18196    23.53083
  n-local -2179.82801 -2181.04867 -2195.74253    -0.16555     0.59217     1.00668
  augment  1163.48001  1164.39320  1164.62050    -0.03093    -0.09937     0.82035
  Kinetic 15117.79749 15134.00962 15064.86126    -0.85349    -0.99474    12.16863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.52580   -43.35693   -45.76701     0.68467    -0.20560    -0.48711
  in kB     -46.47419   -42.39757   -44.75433     0.66952    -0.20105    -0.47633
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.551E+01 0.102E+03   -.116E+03 0.278E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   0.393E-03 0.151E-03 -.481E-03
   0.812E+02 -.284E+01 0.951E+02   -.976E+02 0.137E+02 -.122E+03   0.165E+02 -.109E+02 0.270E+02   -.772E-03 -.707E-03 -.159E-02
   0.930E+02 0.500E+01 0.107E+03   -.111E+03 0.412E+01 -.134E+03   0.178E+02 -.913E+01 0.268E+02   -.126E-02 -.821E-03 0.206E-02
   -.800E+02 0.431E+01 -.108E+03   0.981E+02 -.135E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   0.677E-03 -.317E-03 -.531E-03
   -.857E+02 0.225E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.972E-04 -.138E-03 0.958E-03
   -.896E+02 -.250E+00 -.998E+02   0.107E+03 -.101E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.589E-03 0.731E-04 -.757E-04
   -.521E+02 0.789E+02 0.102E+03   0.527E+02 -.985E+02 -.129E+03   -.623E+00 0.196E+02 0.270E+02   -.450E-03 -.779E-04 -.579E-03
   -.400E+02 0.702E+02 0.908E+02   0.387E+02 -.887E+02 -.119E+03   0.136E+01 0.185E+02 0.281E+02   -.539E-03 0.376E-03 -.952E-03
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.479E+00 0.194E+02 0.272E+02   -.148E-03 -.259E-03 0.142E-02
   0.408E+02 -.714E+02 -.110E+03   -.399E+02 0.899E+02 0.139E+03   -.874E+00 -.185E+02 -.282E+02   -.333E-03 -.141E-03 -.565E-03
   0.406E+02 -.724E+02 -.955E+02   -.386E+02 0.911E+02 0.123E+03   -.192E+01 -.186E+02 -.279E+02   0.337E-03 0.143E-03 0.164E-02
   0.444E+02 -.746E+02 -.101E+03   -.435E+02 0.937E+02 0.129E+03   -.872E+00 -.191E+02 -.276E+02   0.571E-03 -.126E-03 0.104E-03
   -.434E+02 -.880E+02 0.102E+03   0.607E+02 0.986E+02 -.128E+03   -.173E+02 -.106E+02 0.267E+02   0.240E-03 -.428E-03 -.441E-03
   -.422E+02 -.707E+02 0.871E+02   0.598E+02 0.784E+02 -.115E+03   -.175E+02 -.771E+01 0.275E+02   0.187E-03 -.457E-03 -.909E-03
   -.418E+02 -.827E+02 0.109E+03   0.587E+02 0.928E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   0.842E-04 -.167E-03 0.111E-02
   0.413E+02 0.770E+02 -.110E+03   -.586E+02 -.861E+02 0.138E+03   0.172E+02 0.911E+01 -.278E+02   -.680E-04 0.176E-03 -.727E-03
   0.445E+02 0.721E+02 -.955E+02   -.621E+02 -.796E+02 0.123E+03   0.176E+02 0.754E+01 -.277E+02   -.433E-03 0.631E-03 0.264E-02
   0.433E+02 0.778E+02 -.101E+03   -.608E+02 -.866E+02 0.128E+03   0.174E+02 0.878E+01 -.274E+02   -.707E-04 -.984E-04 -.627E-03
   -.869E+02 -.169E+01 0.977E+02   0.102E+03 -.934E+01 -.125E+03   -.151E+02 0.110E+02 0.275E+02   -.485E-03 -.696E-03 -.660E-03
   -.100E+03 -.893E+01 0.102E+03   0.118E+03 -.175E+00 -.129E+03   -.176E+02 0.910E+01 0.268E+02   -.524E-03 0.254E-04 0.393E-04
   -.922E+02 -.509E+01 0.104E+03   0.109E+03 -.459E+01 -.131E+03   -.168E+02 0.968E+01 0.271E+02   0.206E-03 0.295E-03 -.215E-03
   0.834E+02 0.190E+01 -.108E+03   -.985E+02 0.880E+01 0.136E+03   0.151E+02 -.107E+02 -.280E+02   -.564E-04 0.368E-03 0.152E-02
   0.981E+02 0.962E+01 -.108E+03   -.115E+03 0.197E+00 0.135E+03   0.167E+02 -.981E+01 -.272E+02   -.570E-03 0.262E-03 -.356E-03
   0.883E+02 0.237E+01 -.992E+02   -.104E+03 0.818E+01 0.127E+03   0.161E+02 -.106E+02 -.274E+02   0.186E-03 -.275E-03 0.423E-03
   0.439E+02 -.832E+02 0.102E+03   -.455E+02 0.104E+03 -.129E+03   0.160E+01 -.207E+02 0.267E+02   0.199E-03 -.163E-03 -.399E-03
   0.585E+02 -.882E+02 0.995E+02   -.600E+02 0.109E+03 -.126E+03   0.152E+01 -.207E+02 0.261E+02   -.483E-03 0.909E-03 -.354E-03
   0.506E+02 -.811E+02 0.104E+03   -.513E+02 0.101E+03 -.130E+03   0.688E+00 -.202E+02 0.268E+02   0.252E-03 0.276E-03 -.410E-04
   -.437E+02 0.775E+02 -.969E+02   0.424E+02 -.974E+02 0.124E+03   0.133E+01 0.199E+02 -.269E+02   0.424E-03 -.400E-03 0.526E-04
   -.568E+02 0.865E+02 -.108E+03   0.587E+02 -.107E+03 0.135E+03   -.185E+01 0.207E+02 -.263E+02   -.429E-03 -.269E-04 -.622E-03
   -.457E+02 0.780E+02 -.977E+02   0.450E+02 -.978E+02 0.125E+03   0.719E+00 0.198E+02 -.270E+02   -.425E-03 -.305E-03 0.320E-03
   0.395E+02 0.833E+02 0.102E+03   -.557E+02 -.946E+02 -.129E+03   0.163E+02 0.113E+02 0.269E+02   0.161E-03 0.150E-03 0.725E-03
   0.462E+02 0.926E+02 0.100E+03   -.629E+02 -.104E+03 -.127E+03   0.167E+02 0.118E+02 0.263E+02   -.454E-03 -.735E-03 -.483E-03
   0.423E+02 0.831E+02 0.104E+03   -.589E+02 -.937E+02 -.131E+03   0.167E+02 0.106E+02 0.269E+02   0.486E-03 -.413E-03 0.571E-03
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 -----------------------------------------------------------------------------------------------
   0.157E+02 0.527E-01 -.901E+02   -.714E-12 -.501E-12 -.568E-13   -.157E+02 -.574E-01 0.901E+02   0.360E-02 -.301E-02 0.868E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75581      0.63212      0.49447         0.000972     -0.000077     -0.000557
      2.91113      0.73746      7.34874        -0.002019     -0.004332     -0.001883
      2.82594      0.66797     14.28141        -0.002382     -0.001304      0.001612
      2.06273      7.63551      6.32528         0.003427      0.000911      0.001017
      1.86040      7.53408     13.32622         0.003453      0.001779     -0.001191
      1.90600      7.56151     20.21414         0.000532      0.000674      0.001130
      7.53905      2.14313      0.44243         0.001574      0.002273     -0.001072
      7.46286      2.21334      7.30723        -0.000951      0.000102     -0.002773
      7.53884      2.13647     14.26579        -0.001709      0.000575      0.001478
     -2.70056      6.10389      6.42226        -0.000343      0.001173     -0.001763
     -2.64877      6.06882     13.33855         0.001021      0.001155      0.000197
     -2.69747      6.10861     20.22811         0.000653     -0.001005      0.000662
      3.95641      5.44716      0.42094        -0.000633     -0.002080     -0.003743
      3.95922      5.33196      7.29709         0.004890     -0.002323      0.000743
      3.95402      5.45384     14.25884        -0.000352     -0.000756     -0.001092
      0.83642      2.88677      6.42997        -0.001584     -0.002700     -0.000775
      0.83169      2.94742     13.34997        -0.001363      0.000481      0.001564
      0.81368      2.87357     20.23637        -0.001273      0.000982     -0.001261
      1.82533      7.52849      3.83469        -0.004671     -0.001052     -0.002909
      1.95136      7.59436     10.82605        -0.003359     -0.003463     -0.000901
      1.90577      7.57302     17.71198         0.000877     -0.000080     -0.001163
      2.95136      0.73079      2.99429         0.003439     -0.002280      0.004126
      2.90353      0.71585      9.85411         0.000961      0.001360     -0.003131
      2.92020      0.72605     16.78273         0.001484     -0.000538      0.000139
     -2.81422      6.21489      3.92548         0.001434      0.000823      0.000800
     -2.80095      6.19166     10.84606        -0.001028      0.001462     -0.002435
     -2.76644      6.17039     17.72610        -0.000629      0.000474      0.000633
      7.46173      2.14957      2.94144         0.001840     -0.002446     -0.000323
      7.60607      2.07057      9.80735        -0.000974     -0.000011     -0.001129
      7.49211      2.13198     16.76834         0.000420     -0.001055      0.000131
      0.85255      2.76484      3.93085         0.000613      0.000521      0.000891
      0.84563      2.74218     10.85890         0.000405     -0.001943     -0.000559
      0.83706      2.78484     17.73510         0.003438     -0.002975      0.000531
      3.94837      5.35733      2.91799         0.004912      0.002076     -0.002698
      3.93998      5.55584      9.79116        -0.001748      0.000666      0.000692
      3.95107      5.41706     16.76191         0.000918      0.000297     -0.001009
     -0.83831      4.03257      1.72025        -0.000836     -0.000446      0.001135
     -0.84301      4.04123      8.61395        -0.001466     -0.000889     -0.000283
     -0.84693      4.03367     15.53401         0.002409     -0.000771      0.000725
      5.63927      4.24165      5.12753        -0.000875      0.000168     -0.001356
      5.62055      4.24398     12.05144         0.001694      0.000079     -0.000583
      5.62922      4.24265     18.95181         0.001332      0.000680      0.001495
      1.71358      5.50451      1.66120        -0.000320      0.000902     -0.000633
      1.71516      5.54298      8.54358        -0.000989      0.000168      0.001547
      1.71311      5.51478     15.50631         0.000328      0.000503     -0.003018
      3.08833      2.79116      5.17447         0.000634     -0.000905      0.002862
      3.07490      2.74267     12.09991        -0.001696      0.002952     -0.000652
      3.06417      2.73488     18.99541         0.001755     -0.000393      0.000140
     -0.85955      6.98946      1.71170        -0.000395      0.002172     -0.000594
     -0.87545      6.99021      8.59630         0.000561     -0.002700      0.002221
     -0.85039      6.99162     15.52345         0.000945     -0.001092      0.000281
      5.67441      1.29338      5.11863         0.000757      0.001001     -0.001470
      5.65788      1.28151     12.07123         0.000345     -0.000192      0.000128
      5.64372      1.28099     18.96816         0.002137     -0.000463      0.002001
      5.00303      1.03573      1.59400         0.001900      0.000013     -0.000927
      5.06727      1.00521      8.60631         0.000292      0.001468     -0.000938
      5.02616      1.03390     15.46534        -0.001202      0.001231      0.000255
     -0.21889      7.26676      5.25515        -0.001423      0.000523      0.003372
     -0.25108      7.24996     12.00806         0.000921     -0.001687      0.001087
     -0.25007      7.24431     18.96896         0.000574      0.000293      0.000484
      6.15169      3.85602      1.66300         0.000657      0.000325      0.001324
      6.15419      3.82505      8.70750         0.000573      0.000777      0.001036
      6.14919      3.83233     15.50783         0.000459     -0.000350     -0.000971
     -1.36155      4.48764      5.05607         0.002269     -0.000247      0.002408
     -1.37056      4.42374     11.95316         0.001389      0.000200     -0.000178
     -1.36743      4.44023     18.91633         0.001256      0.001419     -0.003366
      3.14815      3.37923      1.62039         0.001707     -0.002153      0.000399
      3.15483      3.41757      8.69131        -0.003696      0.000997     -0.001379
      3.16708      3.40257     15.49198        -0.001122      0.000770      0.001206
      1.60043      4.86956      5.10676         0.000475      0.002068      0.000075
      1.64402      4.86931     11.96943         0.000074     -0.000435     -0.000066
      1.62266      4.85839     18.93726         0.000439     -0.000461      0.000145
      4.74995      8.26784      1.96802         0.000594      0.000079     -0.002079
      0.05722      0.00105      8.32847        -0.008780      0.000893     -0.001845
      0.00457     -0.00064     15.73433        -0.001078      0.000490      0.000071
      4.67873      8.26562      5.28188         0.000371     -0.000390      0.000859
      0.00876      0.00211     12.43493        -0.002184     -0.000909      0.002037
      4.77373      8.27090     19.19158         0.001133      0.000141      0.002407
      1.17573      2.05983      1.69462        -0.000021      0.002407      0.000263
      1.20407      2.06207      8.64036        -0.002503      0.000411     -0.003105
      1.20333      2.07818     15.50833         0.001088     -0.000064      0.002601
      3.60972      6.05803      5.07779         0.002460      0.003525      0.004423
      3.60458      6.23069     12.03926        -0.000566     -0.001859      0.001109
      3.57707      6.19875     18.94284         0.001326     -0.000540      0.000498
      7.14602      0.01160      1.66574         0.001654      0.000585     -0.000663
      2.45758      8.26265      8.61094         0.002569      0.002295     -0.002499
      2.38008      8.27114     15.49742        -0.001877      0.000773     -0.001817
      2.34743      0.00887      5.18025        -0.000143     -0.003465     -0.002058
     -2.40761      8.27195     12.05631         0.000052     -0.001281     -0.000246
      2.39136      0.00337     18.96698        -0.000991     -0.000121      0.000804
     -3.58887      6.22189      1.67571         0.001185     -0.003196     -0.002890
     -3.57933      6.20300      8.62554        -0.002100     -0.000089     -0.001012
     -3.57028      6.19540     15.49949         0.001107      0.000874      0.002088
     -1.20819      2.15828      5.10558         0.002319     -0.003909      0.003554
     -1.16803      2.04761     12.05023        -0.002875      0.000909     -0.000714
     -1.19633      2.07589     18.95380         0.002461      0.001668      0.000620
     -0.03471      5.48094      6.87696        -0.002344     -0.001423      0.000552
     -0.00526      5.49850     13.77382        -0.000219      0.002068     -0.000558
     -0.01536      5.49668     20.69600        -0.001380     -0.002731      0.001787
      4.80981      2.76473      6.88208         0.000995      0.001941     -0.001034
      4.79783      2.77394     13.77440         0.000860      0.000226      0.002363
      4.80253      2.78692     20.66173         0.002927     -0.000578      0.000516
      4.76694      2.72854      3.40273        -0.000516      0.002172      0.000645
      4.75916      2.71088     10.36313        -0.000956     -0.002395     -0.000623
      4.76677      2.74166     17.23897        -0.000992     -0.000354     -0.000552
      0.05061      5.58940      3.39842         0.000856      0.004942      0.001968
      0.02458      5.54146     10.29135         0.000829      0.000017      0.001925
      0.01753      5.53040     17.21747        -0.000954      0.000493      0.001394
      3.65785      0.24623      1.69745         0.000427      0.000299      0.001251
      3.69670      0.25405      8.59857        -0.000963     -0.000040     -0.001892
      3.67544      0.24817     15.51205        -0.001177      0.001482     -0.001700
      1.13711      8.03505      5.13490         0.000056     -0.000989      0.000521
      1.10720      8.01960     12.06035        -0.001347      0.002331     -0.001636
      1.10513      8.02186     18.96744         0.000949      0.000211      0.000966
      7.50055      3.06970      1.69070         0.001815      0.001971      0.001017
      7.51121      3.05593      8.61091        -0.000005     -0.000215      0.002343
      7.50498      3.05456     15.51977        -0.000668     -0.001795     -0.000206
     -2.72890      5.24135      5.13173         0.004169      0.002795      0.000717
     -2.71741      5.20942     12.04720        -0.002731      0.000657     -0.000196
     -2.72074      5.22106     18.95460         0.000253     -0.001892      0.001421
      3.15475      4.93972      1.65079        -0.001434      0.000127     -0.001690
      3.16003      4.97535      8.58072         0.000018      0.000027      0.002817
      3.16170      4.96574     15.50392         0.001887      0.000047     -0.001233
      1.62795      3.30648      5.16242        -0.001159      0.001292      0.000616
      1.63308      3.31109     12.07052         0.000940     -0.001575     -0.001682
      1.61835      3.29606     18.97710         0.001491     -0.000280      0.002380
      3.95421      8.19710      5.94288        -0.005145     -0.001520     -0.003008
      0.00029     -0.00211     13.41317        -0.001082      0.000164     -0.001535
      4.76095      8.27080     20.16971         0.000069      0.000210      0.003385
      4.69889      8.26169      2.94871        -0.000172     -0.000934      0.000150
      0.20947      0.01733      7.35837        -0.011461      0.001116     -0.004805
     -4.77514      8.27035     16.71280        -0.003144      0.000023     -0.000677
 -----------------------------------------------------------------------------------
    total drift:                                0.006824     -0.007782      0.003774


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61408901 eV

  energy  without entropy=     -934.61408901  energy(sigma->0) =     -934.61408901
 
 d Force = 0.1049541E-03[ 0.647E-04, 0.145E-03]  d Energy = 0.1080323E-03-0.308E-05
 d Force = 0.1086794E+00[ 0.108E+00, 0.109E+00]  d Ewald  = 0.1086818E+00-0.234E-05


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


    POTLOK:  cpu time    0.05: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.52580      0.68467     -0.48711
      0.68467    -43.35693     -0.20560
     -0.48711     -0.20560    -45.76701
  FORCES: max atom, RMS     0.012478    0.003151
  FORCE total and by dimension    0.036199    0.011461
  Stress total and by dimension   78.959742   47.525795


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


    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   :      61351.81 KBytes
  max/ min on nodes  :       5747.90       4788.09

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.12: real time    9.16


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.75: 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    1.84: real time    1.84

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4883662E-03  (-0.2162038E-01)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609424 magnetization 

 Broyden mixing:
  rms(total) = 0.12037E-01    rms(broyden)= 0.11983E-01
  rms(prec ) = 0.12226E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.63453303
  -Hartree energ DENC   =    -17285.43846734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61015948
  PAW double counting   =    101749.28860901  -101745.55656099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53021080
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61360129 eV

  energy without entropy =     -934.61360129  energy(sigma->0) =     -934.61360129


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




----------------------------------------- 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    0.73: 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) :-0.5309646E-03  (-0.6200146E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8611372 magnetization 

 Broyden mixing:
  rms(total) = 0.45776E-02    rms(broyden)= 0.45599E-02
  rms(prec ) = 0.48175E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0074
  1.0074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.63453303
  -Hartree energ DENC   =    -17285.35412408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60434376
  PAW double counting   =    101744.50216452  -101740.77063889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.60874692
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61413225 eV

  energy without entropy =     -934.61413225  energy(sigma->0) =     -934.61413225


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




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: 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  :  5145
 total energy-change (2. order) : 0.5349366E-04  (-0.1938541E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609706 magnetization 

 Broyden mixing:
  rms(total) = 0.27361E-02    rms(broyden)= 0.27338E-02
  rms(prec ) = 0.29048E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6119
  1.0418  2.1821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.63453303
  -Hartree energ DENC   =    -17285.36123427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60504459
  PAW double counting   =    101743.42862559  -101739.69614749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.60323654
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61407876 eV

  energy without entropy =     -934.61407876  energy(sigma->0) =     -934.61407876


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




----------------------------------------- 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    0.76: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4306
 total energy-change (2. order) : 0.1186435E-04  (-0.1215308E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8606839 magnetization 

 Broyden mixing:
  rms(total) = 0.86800E-03    rms(broyden)= 0.86658E-03
  rms(prec ) = 0.93013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3366
  2.1662  0.9218  0.9218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.63453303
  -Hartree energ DENC   =    -17285.36260808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60546873
  PAW double counting   =    101741.87751470  -101738.14291563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.60439595
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61406689 eV

  energy without entropy =     -934.61406689  energy(sigma->0) =     -934.61406689


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




----------------------------------------- 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    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    1.50: real time    1.50

 eigenvalue-minimisations  :  5262
 total energy-change (2. order) : 0.2609740E-05  (-0.8907553E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8607018 magnetization 

 Broyden mixing:
  rms(total) = 0.45937E-03    rms(broyden)= 0.45919E-03
  rms(prec ) = 0.49400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4053
  2.2568  0.9379  1.2132  1.2132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.63453303
  -Hartree energ DENC   =    -17285.35396174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60487018
  PAW double counting   =    101741.65606090  -101737.92104658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.61285640
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61406428 eV

  energy without entropy =     -934.61406428  energy(sigma->0) =     -934.61406428


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




----------------------------------------- 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    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  :  4038
 total energy-change (2. order) :-0.9281212E-07  (-0.5249049E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8607018 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.63453303
  -Hartree energ DENC   =    -17285.34850056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60449910
  PAW double counting   =    101741.32304901  -101737.58743954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.61854173
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61406438 eV

  energy without entropy =     -934.61406438  energy(sigma->0) =     -934.61406438


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




 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 -71.4961       2 -71.4864       3 -71.4743       4 -71.5843       5 -71.4635
       6 -71.4778       7 -71.5203       8 -71.4734       9 -71.4837      10 -71.5396
      11 -71.4569      12 -71.4697      13 -71.5337      14 -71.4807      15 -71.4837
      16 -71.5199      17 -71.4787      18 -71.4677      19 -71.5003      20 -71.5099
      21 -71.5177      22 -71.4809      23 -71.4928      24 -71.4603      25 -71.5676
      26 -71.4958      27 -71.4979      28 -71.5123      29 -71.5012      30 -71.4664
      31 -71.5427      32 -71.5007      33 -71.4891      34 -71.5443      35 -71.4728
      36 -71.4579      37 -71.7133      38 -71.7358      39 -71.6918      40 -71.7869
      41 -71.7134      42 -71.7274      43 -71.7374      44 -71.7329      45 -71.6932
      46 -71.7509      47 -71.7280      48 -71.7239      49 -71.7310      50 -71.7292
      51 -71.6916      52 -71.6879      53 -71.7416      54 -71.7281      55 -71.7170
      56 -71.7012      57 -71.6848      58 -71.6913      59 -71.6949      60 -71.7094
      61 -71.7051      62 -71.6974      63 -71.6911      64 -71.8130      65 -71.6856
      66 -71.7048      67 -71.7054      68 -71.6895      69 -71.6872      70 -71.7745
      71 -71.6980      72 -71.7013      73 -71.1034      74 -71.0113      75 -71.1935
      76 -71.2632      77 -71.0816      78 -71.2041      79 -44.6207      80 -44.5744
      81 -44.6015      82 -44.7303      83 -44.6091      84 -44.5985      85 -44.6001
      86 -44.6659      87 -44.6109      88 -44.8462      89 -44.5978      90 -44.6174
      91 -44.6381      92 -44.5515      93 -44.6022      94 -44.6377      95 -44.6031
      96 -44.5998      97 -44.8592      98 -44.9339      99 -44.9131     100 -44.9391
     101 -44.8008     102 -44.8031     103 -44.9269     104 -44.8670     105 -44.8891
     106 -44.8396     107 -44.8611     108 -44.8181     109 -86.5564     110 -86.5515
     111 -86.5247     112 -86.5728     113 -86.5476     114 -86.5542     115 -86.5557
     116 -86.5489     117 -86.5294     118 -86.6194     119 -86.5358     120 -86.5461
     121 -86.5717     122 -86.5429     123 -86.5266     124 -86.5884     125 -86.5463
     126 -86.5444     127 -36.0896     128 -35.7450     129 -35.9434     130 -35.6725
     131 -35.6319     132 -35.9177
 
 
 
 E-fermi :   2.0611     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0507      2.00000
      2     -36.0416      2.00000
      3     -36.0347      2.00000
      4     -36.0261      2.00000
      5     -36.0038      2.00000
      6     -35.9887      2.00000
      7     -35.9873      2.00000
      8     -35.9740      2.00000
      9     -35.9582      2.00000
     10     -35.9562      2.00000
     11     -35.9373      2.00000
     12     -35.9261      2.00000
     13     -35.9213      2.00000
     14     -35.8592      2.00000
     15     -35.7853      2.00000
     16     -35.7697      2.00000
     17     -35.7607      2.00000
     18     -35.7441      2.00000
     19     -35.7412      2.00000
     20     -35.7358      2.00000
     21     -35.7311      2.00000
     22     -35.7275      2.00000
     23     -35.7269      2.00000
     24     -35.7263      2.00000
     25     -35.7255      2.00000
     26     -35.7249      2.00000
     27     -35.7238      2.00000
     28     -35.7201      2.00000
     29     -35.6999      2.00000
     30     -35.6784      2.00000
     31     -18.3420      2.00000
     32     -18.3088      2.00000
     33     -18.3063      2.00000
     34     -18.2947      2.00000
     35     -18.2710      2.00000
     36     -18.2587      2.00000
     37     -18.2539      2.00000
     38     -18.2498      2.00000
     39     -18.2430      2.00000
     40     -18.2246      2.00000
     41     -18.2188      2.00000
     42     -18.1780      2.00000
     43     -18.1681      2.00000
     44     -18.1589      2.00000
     45     -18.1545      2.00000
     46     -18.1422      2.00000
     47     -18.0723      2.00000
     48     -18.0646      2.00000
     49     -17.5662      2.00000
     50     -17.4498      2.00000
     51     -17.4470      2.00000
     52     -17.3318      2.00000
     53     -17.2913      2.00000
     54     -17.2720      2.00000
     55     -17.2559      2.00000
     56     -17.2518      2.00000
     57     -17.2374      2.00000
     58     -17.2330      2.00000
     59     -17.2246      2.00000
     60     -17.2238      2.00000
     61     -17.2189      2.00000
     62     -17.2017      2.00000
     63     -17.1918      2.00000
     64     -17.1835      2.00000
     65     -17.1819      2.00000
     66     -17.1630      2.00000
     67     -17.1598      2.00000
     68     -17.1524      2.00000
     69     -17.1316      2.00000
     70     -17.1243      2.00000
     71     -17.1154      2.00000
     72     -17.1108      2.00000
     73     -17.0974      2.00000
     74     -17.0901      2.00000
     75     -17.0838      2.00000
     76     -17.0801      2.00000
     77     -17.0762      2.00000
     78     -17.0732      2.00000
     79     -17.0659      2.00000
     80     -17.0564      2.00000
     81     -17.0552      2.00000
     82     -17.0510      2.00000
     83     -17.0429      2.00000
     84     -17.0401      2.00000
     85     -17.0368      2.00000
     86     -17.0331      2.00000
     87     -17.0256      2.00000
     88     -17.0058      2.00000
     89     -16.9965      2.00000
     90     -16.9839      2.00000
     91     -16.9762      2.00000
     92     -16.9639      2.00000
     93     -16.9610      2.00000
     94     -16.9542      2.00000
     95     -16.9369      2.00000
     96     -16.9148      2.00000
     97     -16.9003      2.00000
     98     -16.8973      2.00000
     99     -16.8944      2.00000
    100     -16.8907      2.00000
    101     -16.8888      2.00000
    102     -16.8854      2.00000
    103     -16.8779      2.00000
    104     -16.8750      2.00000
    105     -16.8709      2.00000
    106     -16.8693      2.00000
    107     -16.8652      2.00000
    108     -16.8582      2.00000
    109     -16.8567      2.00000
    110     -16.8517      2.00000
    111     -16.8464      2.00000
    112     -16.8375      2.00000
    113     -16.8355      2.00000
    114     -16.8325      2.00000
    115     -16.8234      2.00000
    116     -16.8087      2.00000
    117     -16.8014      2.00000
    118     -16.7967      2.00000
    119     -16.7926      2.00000
    120     -16.7833      2.00000
    121     -16.7735      2.00000
    122     -16.7436      2.00000
    123     -16.7305      2.00000
    124     -16.7060      2.00000
    125     -16.6967      2.00000
    126     -16.6926      2.00000
    127     -16.6864      2.00000
    128     -16.6830      2.00000
    129     -16.6816      2.00000
    130     -16.6734      2.00000
    131     -16.6428      2.00000
    132     -16.6421      2.00000
    133     -16.6363      2.00000
    134     -16.6267      2.00000
    135     -16.6104      2.00000
    136     -16.6028      2.00000
    137     -16.5982      2.00000
    138     -16.5946      2.00000
    139     -15.5907      2.00000
    140     -15.4576      2.00000
    141     -15.4455      2.00000
    142     -15.4385      2.00000
    143     -15.4233      2.00000
    144     -15.3943      2.00000
    145     -15.3840      2.00000
    146     -15.3807      2.00000
    147     -15.3764      2.00000
    148     -15.3715      2.00000
    149     -15.3631      2.00000
    150     -15.3458      2.00000
    151     -15.3258      2.00000
    152     -15.3233      2.00000
    153     -15.3135      2.00000
    154     -15.3060      2.00000
    155     -15.2767      2.00000
    156     -15.2540      2.00000
    157     -15.2431      2.00000
    158     -15.2328      2.00000
    159     -15.2308      2.00000
    160     -15.2263      2.00000
    161     -15.2069      2.00000
    162     -15.2063      2.00000
    163     -15.2014      2.00000
    164     -15.1970      2.00000
    165     -15.1892      2.00000
    166     -15.1862      2.00000
    167     -15.1846      2.00000
    168     -15.1758      2.00000
    169     -15.1716      2.00000
    170     -15.1692      2.00000
    171     -15.1645      2.00000
    172     -15.1566      2.00000
    173     -15.1454      2.00000
    174     -15.1420      2.00000
    175     -15.1297      2.00000
    176     -15.1012      2.00000
    177     -15.0959      2.00000
    178     -15.0913      2.00000
    179     -15.0888      2.00000
    180     -15.0852      2.00000
    181     -15.0810      2.00000
    182     -15.0575      2.00000
    183     -15.0548      2.00000
    184     -15.0493      2.00000
    185     -15.0431      2.00000
    186     -15.0373      2.00000
    187     -15.0326      2.00000
    188     -15.0149      2.00000
    189     -15.0090      2.00000
    190     -14.9563      2.00000
    191     -14.9488      2.00000
    192     -14.9347      2.00000
    193     -14.9040      2.00000
    194     -14.8041      2.00000
    195     -14.7515      2.00000
    196     -14.6595      2.00000
    197     -14.6482      2.00000
    198     -14.5299      2.00000
    199      -5.3333      2.00000
    200      -5.1888      2.00000
    201      -5.1785      2.00000
    202      -5.0072      2.00000
    203      -5.0050      2.00000
    204      -4.9397      2.00000
    205      -4.9310      2.00000
    206      -4.9231      2.00000
    207      -4.9125      2.00000
    208      -4.9056      2.00000
    209      -4.8960      2.00000
    210      -4.8595      2.00000
    211      -4.8482      2.00000
    212      -4.8304      2.00000
    213      -4.8287      2.00000
    214      -4.8250      2.00000
    215      -4.8133      2.00000
    216      -4.8092      2.00000
    217      -3.2027      2.00000
    218      -3.1360      2.00000
    219      -3.0855      2.00000
    220      -3.0739      2.00000
    221      -3.0392      2.00000
    222      -3.0277      2.00000
    223      -3.0257      2.00000
    224      -3.0183      2.00000
    225      -3.0105      2.00000
    226      -2.9971      2.00000
    227      -2.9921      2.00000
    228      -2.9871      2.00000
    229      -2.9813      2.00000
    230      -2.9771      2.00000
    231      -2.9605      2.00000
    232      -2.9337      2.00000
    233      -2.9285      2.00000
    234      -2.9255      2.00000
    235      -2.8717      2.00000
    236      -2.8577      2.00000
    237      -2.7998      2.00000
    238      -2.7853      2.00000
    239      -2.7769      2.00000
    240      -2.7554      2.00000
    241      -2.7504      2.00000
    242      -2.7222      2.00000
    243      -2.7031      2.00000
    244      -2.6577      2.00000
    245      -2.6543      2.00000
    246      -2.6429      2.00000
    247      -2.6399      2.00000
    248      -2.6274      2.00000
    249      -2.6063      2.00000
    250      -2.6015      2.00000
    251      -2.5762      2.00000
    252      -2.5672      2.00000
    253      -2.5557      2.00000
    254      -2.5490      2.00000
    255      -2.5449      2.00000
    256      -2.5431      2.00000
    257      -2.4972      2.00000
    258      -2.4807      2.00000
    259      -2.4793      2.00000
    260      -2.4723      2.00000
    261      -2.4627      2.00000
    262      -2.4575      2.00000
    263      -2.4402      2.00000
    264      -2.4343      2.00000
    265      -2.4328      2.00000
    266      -2.4224      2.00000
    267      -2.4083      2.00000
    268      -2.4071      2.00000
    269      -2.3834      2.00000
    270      -2.3580      2.00000
    271      -2.3398      2.00000
    272      -2.2974      2.00000
    273      -2.2734      2.00000
    274      -2.0901      2.00000
    275      -2.0031      2.00000
    276      -1.7897      2.00000
    277      -1.1183      2.00000
    278      -1.1009      2.00000
    279      -1.0683      2.00000
    280      -1.0570      2.00000
    281      -1.0508      2.00000
    282      -1.0203      2.00000
    283      -0.8966      2.00000
    284      -0.8745      2.00000
    285      -0.8690      2.00000
    286      -0.8630      2.00000
    287      -0.7950      2.00000
    288      -0.7898      2.00000
    289      -0.7500      2.00000
    290      -0.7428      2.00000
    291      -0.7203      2.00000
    292      -0.6969      2.00000
    293      -0.6911      2.00000
    294      -0.6874      2.00000
    295      -0.6810      2.00000
    296      -0.6626      2.00000
    297      -0.6526      2.00000
    298      -0.6174      2.00000
    299      -0.5375      2.00000
    300      -0.5224      2.00000
    301      -0.5171      2.00000
    302      -0.5126      2.00000
    303      -0.5010      2.00000
    304      -0.4958      2.00000
    305      -0.4886      2.00000
    306      -0.4710      2.00000
    307      -0.4664      2.00000
    308      -0.4647      2.00000
    309      -0.4628      2.00000
    310      -0.4484      2.00000
    311      -0.4314      2.00000
    312      -0.4071      2.00000
    313      -0.3997      2.00000
    314      -0.3923      2.00000
    315      -0.3789      2.00000
    316      -0.3643      2.00000
    317      -0.3490      2.00000
    318      -0.3450      2.00000
    319      -0.3403      2.00000
    320      -0.3306      2.00000
    321      -0.3169      2.00000
    322      -0.2979      2.00000
    323      -0.2874      2.00000
    324      -0.2783      2.00000
    325      -0.2668      2.00000
    326      -0.2656      2.00000
    327      -0.2544      2.00000
    328      -0.2445      2.00000
    329      -0.0673      2.00000
    330      -0.0593      2.00000
    331       0.0065      2.00000
    332       0.0173      2.00000
    333       0.0373      2.00000
    334       0.0384      2.00000
    335       0.0453      2.00000
    336       0.0487      2.00000
    337       0.0539      2.00000
    338       0.0834      2.00000
    339       0.0981      2.00000
    340       0.1117      2.00000
    341       0.1199      2.00000
    342       0.1356      2.00000
    343       0.1395      2.00000
    344       0.1755      2.00000
    345       0.1814      2.00000
    346       0.1853      2.00000
    347       0.1905      2.00000
    348       0.1991      2.00000
    349       0.2015      2.00000
    350       0.2066      2.00000
    351       0.2307      2.00000
    352       0.2440      2.00000
    353       0.2564      2.00000
    354       0.2625      2.00000
    355       0.2708      2.00000
    356       0.2801      2.00000
    357       0.2933      2.00000
    358       0.2970      2.00000
    359       0.3796      2.00000
    360       0.3961      2.00000
    361       0.4085      2.00000
    362       0.4101      2.00000
    363       0.4259      2.00000
    364       0.4567      2.00000
    365       0.4900      2.00000
    366       0.6819      2.00000
    367       0.8767      2.00000
    368       0.9274      2.00000
    369       0.9321      2.00000
    370       0.9426      2.00000
    371       0.9569      2.00000
    372       0.9678      2.00000
    373       0.9738      2.00000
    374       0.9995      2.00000
    375       1.0015      2.00000
    376       1.0162      2.00000
    377       1.0348      2.00000
    378       1.0433      2.00000
    379       1.0637      2.00000
    380       1.1248      2.00000
    381       1.1431      2.00000
    382       1.1893      2.00000
    383       1.1950      2.00000
    384       1.2040      2.00000
    385       1.2329      2.00000
    386       1.2382      2.00000
    387       1.2458      2.00000
    388       1.2487      2.00000
    389       1.2542      2.00000
    390       1.2617      2.00000
    391       1.2664      2.00000
    392       1.2715      2.00000
    393       1.2826      2.00000
    394       1.2871      2.00000
    395       1.3015      2.00000
    396       1.3074      2.00000
    397       1.3204      2.00000
    398       1.3269      2.00000
    399       1.3536      2.00000
    400       1.3719      2.00000
    401       1.3791      2.00000
    402       1.4064      2.00000
    403       1.4117      2.00000
    404       1.4248      2.00000
    405       1.4273      2.00000
    406       1.4380      2.00000
    407       1.4614      2.00000
    408       1.4776      2.00000
    409       1.4856      2.00000
    410       1.5243      2.00000
    411       1.5336      2.00000
    412       1.5399      2.00000
    413       1.5722      2.00000
    414       1.5852      2.00000
    415       1.6323      2.00000
    416       1.6359      2.00000
    417       1.6477      2.00000
    418       1.6518      2.00000
    419       1.6576      2.00000
    420       1.6798      2.00000
    421       1.6882      2.00000
    422       1.6947      2.00000
    423       1.6963      2.00000
    424       1.7025      2.00000
    425       1.7123      2.00000
    426       1.7288      2.00000
    427       1.7404      2.00000
    428       1.7462      2.00000
    429       1.7623      2.00000
    430       1.7837      2.00000
    431       1.8007      2.00000
    432       1.8063      2.00000
    433       7.1312      0.00000
    434       7.7429      0.00000
    435       7.7948      0.00000
    436       8.1719      0.00000
    437       8.4079      0.00000
    438       8.4498      0.00000
    439       8.4935      0.00000
    440       8.5050      0.00000
    441       8.5404      0.00000
    442       8.5507      0.00000
    443       8.5682      0.00000
    444       8.5853      0.00000
    445       8.5911      0.00000
    446       8.6182      0.00000
    447       8.6336      0.00000
    448       8.6617      0.00000
    449       8.6872      0.00000
    450       8.7021      0.00000
    451       8.7225      0.00000
    452       8.7285      0.00000
    453       8.7344      0.00000
    454       8.7397      0.00000
    455       8.7734      0.00000
    456       8.8216      0.00000
    457       8.8848      0.00000
    458       8.9320      0.00000
    459       8.9471      0.00000
    460       8.9608      0.00000
    461       9.0175      0.00000
    462       9.0257      0.00000
    463       9.0402      0.00000
    464       9.0441      0.00000
    465       9.0507      0.00000
    466       9.0716      0.00000
    467       9.0753      0.00000
    468       9.0841      0.00000
    469       9.0921      0.00000
    470       9.1212      0.00000
    471       9.1459      0.00000
    472       9.1549      0.00000
    473       9.1844      0.00000
    474       9.2008      0.00000
    475       9.2138      0.00000
    476       9.2339      0.00000
    477       9.2449      0.00000
    478       9.2479      0.00000
    479       9.2580      0.00000
    480       9.2605      0.00000
    481       9.2729      0.00000
    482       9.2783      0.00000
    483       9.2966      0.00000
    484       9.3032      0.00000
    485       9.3282      0.00000
    486       9.3289      0.00000
    487       9.3466      0.00000
    488       9.3709      0.00000
    489       9.3886      0.00000
    490       9.4550      0.00000
    491       9.4698      0.00000
    492       9.4958      0.00000
    493       9.5026      0.00000
    494       9.5151      0.00000
    495       9.5280      0.00000
    496       9.5352      0.00000
    497       9.5420      0.00000
    498       9.5475      0.00000
    499       9.5547      0.00000
    500       9.5636      0.00000
    501       9.5697      0.00000
    502       9.5771      0.00000
    503       9.5929      0.00000
    504       9.6076      0.00000
    505       9.6149      0.00000
    506       9.6201      0.00000
    507       9.6320      0.00000
    508       9.6390      0.00000
    509       9.6593      0.00000
    510       9.6704      0.00000
    511       9.6753      0.00000
    512       9.6800      0.00000
    513       9.6962      0.00000
    514       9.7033      0.00000
    515       9.7099      0.00000
    516       9.7254      0.00000
    517       9.7362      0.00000
    518       9.7470      0.00000
    519       9.7750      0.00000
    520       9.7958      0.00000
    521       9.8181      0.00000
    522       9.8752      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0507      2.00000
      2     -36.0416      2.00000
      3     -36.0347      2.00000
      4     -36.0261      2.00000
      5     -36.0038      2.00000
      6     -35.9887      2.00000
      7     -35.9873      2.00000
      8     -35.9740      2.00000
      9     -35.9582      2.00000
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    157     -15.2678      2.00000
    158     -15.2595      2.00000
    159     -15.2567      2.00000
    160     -15.2425      2.00000
    161     -15.2265      2.00000
    162     -15.2176      2.00000
    163     -15.2118      2.00000
    164     -15.2100      2.00000
    165     -15.2018      2.00000
    166     -15.1968      2.00000
    167     -15.1804      2.00000
    168     -15.1736      2.00000
    169     -15.1704      2.00000
    170     -15.1596      2.00000
    171     -15.1363      2.00000
    172     -15.1318      2.00000
    173     -15.1190      2.00000
    174     -15.1135      2.00000
    175     -15.1052      2.00000
    176     -15.0963      2.00000
    177     -15.0931      2.00000
    178     -15.0865      2.00000
    179     -15.0787      2.00000
    180     -15.0717      2.00000
    181     -15.0668      2.00000
    182     -15.0617      2.00000
    183     -15.0524      2.00000
    184     -15.0494      2.00000
    185     -15.0473      2.00000
    186     -15.0413      2.00000
    187     -15.0361      2.00000
    188     -15.0020      2.00000
    189     -15.0003      2.00000
    190     -14.9746      2.00000
    191     -14.9527      2.00000
    192     -14.9076      2.00000
    193     -14.8890      2.00000
    194     -14.7812      2.00000
    195     -14.7486      2.00000
    196     -14.6570      2.00000
    197     -14.6473      2.00000
    198     -14.5244      2.00000
    199      -5.2022      2.00000
    200      -5.1324      2.00000
    201      -5.0923      2.00000
    202      -5.0803      2.00000
    203      -5.0159      2.00000
    204      -5.0067      2.00000
    205      -4.9941      2.00000
    206      -4.9336      2.00000
    207      -4.9323      2.00000
    208      -4.9248      2.00000
    209      -4.9212      2.00000
    210      -4.9051      2.00000
    211      -4.8607      2.00000
    212      -4.8468      2.00000
    213      -4.8235      2.00000
    214      -4.7942      2.00000
    215      -4.7889      2.00000
    216      -4.7408      2.00000
    217      -3.3647      2.00000
    218      -3.2723      2.00000
    219      -3.2450      2.00000
    220      -3.2135      2.00000
    221      -3.1966      2.00000
    222      -3.1888      2.00000
    223      -3.0924      2.00000
    224      -3.0079      2.00000
    225      -2.9899      2.00000
    226      -2.9873      2.00000
    227      -2.9659      2.00000
    228      -2.9637      2.00000
    229      -2.9567      2.00000
    230      -2.9359      2.00000
    231      -2.9067      2.00000
    232      -2.8885      2.00000
    233      -2.8848      2.00000
    234      -2.8668      2.00000
    235      -2.8616      2.00000
    236      -2.8517      2.00000
    237      -2.8484      2.00000
    238      -2.8259      2.00000
    239      -2.8137      2.00000
    240      -2.8013      2.00000
    241      -2.7947      2.00000
    242      -2.7847      2.00000
    243      -2.7337      2.00000
    244      -2.6674      2.00000
    245      -2.6607      2.00000
    246      -2.6443      2.00000
    247      -2.6335      2.00000
    248      -2.6306      2.00000
    249      -2.6178      2.00000
    250      -2.6035      2.00000
    251      -2.5918      2.00000
    252      -2.5817      2.00000
    253      -2.5619      2.00000
    254      -2.5404      2.00000
    255      -2.5002      2.00000
    256      -2.4884      2.00000
    257      -2.4645      2.00000
    258      -2.4514      2.00000
    259      -2.4402      2.00000
    260      -2.4355      2.00000
    261      -2.4261      2.00000
    262      -2.4209      2.00000
    263      -2.4066      2.00000
    264      -2.3923      2.00000
    265      -2.3682      2.00000
    266      -2.3553      2.00000
    267      -2.3425      2.00000
    268      -2.3338      2.00000
    269      -2.3281      2.00000
    270      -2.3208      2.00000
    271      -2.2613      2.00000
    272      -2.2548      2.00000
    273      -2.1915      2.00000
    274      -2.0829      2.00000
    275      -1.9831      2.00000
    276      -1.7780      2.00000
    277      -1.0707      2.00000
    278      -1.0082      2.00000
    279      -0.9907      2.00000
    280      -0.9858      2.00000
    281      -0.9782      2.00000
    282      -0.9664      2.00000
    283      -0.9585      2.00000
    284      -0.8486      2.00000
    285      -0.8376      2.00000
    286      -0.8273      2.00000
    287      -0.7972      2.00000
    288      -0.7933      2.00000
    289      -0.7845      2.00000
    290      -0.7750      2.00000
    291      -0.7519      2.00000
    292      -0.6987      2.00000
    293      -0.6750      2.00000
    294      -0.6284      2.00000
    295      -0.6166      2.00000
    296      -0.5934      2.00000
    297      -0.5820      2.00000
    298      -0.5723      2.00000
    299      -0.5650      2.00000
    300      -0.5581      2.00000
    301      -0.5544      2.00000
    302      -0.5397      2.00000
    303      -0.5182      2.00000
    304      -0.4990      2.00000
    305      -0.4884      2.00000
    306      -0.4845      2.00000
    307      -0.4697      2.00000
    308      -0.4666      2.00000
    309      -0.4649      2.00000
    310      -0.4459      2.00000
    311      -0.4295      2.00000
    312      -0.4280      2.00000
    313      -0.4135      2.00000
    314      -0.4018      2.00000
    315      -0.3923      2.00000
    316      -0.3594      2.00000
    317      -0.3427      2.00000
    318      -0.3282      2.00000
    319      -0.3270      2.00000
    320      -0.3237      2.00000
    321      -0.3074      2.00000
    322      -0.2995      2.00000
    323      -0.2881      2.00000
    324      -0.2525      2.00000
    325      -0.2499      2.00000
    326      -0.2442      2.00000
    327      -0.2111      2.00000
    328      -0.2006      2.00000
    329      -0.1936      2.00000
    330      -0.1564      2.00000
    331      -0.1121      2.00000
    332      -0.0839      2.00000
    333      -0.0543      2.00000
    334      -0.0422      2.00000
    335      -0.0382      2.00000
    336      -0.0345      2.00000
    337       0.0256      2.00000
    338       0.0446      2.00000
    339       0.0642      2.00000
    340       0.1012      2.00000
    341       0.1060      2.00000
    342       0.1132      2.00000
    343       0.1505      2.00000
    344       0.1540      2.00000
    345       0.1580      2.00000
    346       0.1660      2.00000
    347       0.1691      2.00000
    348       0.1859      2.00000
    349       0.2039      2.00000
    350       0.2082      2.00000
    351       0.2245      2.00000
    352       0.2328      2.00000
    353       0.2712      2.00000
    354       0.3106      2.00000
    355       0.3211      2.00000
    356       0.3356      2.00000
    357       0.3386      2.00000
    358       0.4249      2.00000
    359       0.4309      2.00000
    360       0.4520      2.00000
    361       0.4718      2.00000
    362       0.4871      2.00000
    363       0.5035      2.00000
    364       0.5115      2.00000
    365       0.5167      2.00000
    366       0.5624      2.00000
    367       0.8383      2.00000
    368       0.9020      2.00000
    369       0.9131      2.00000
    370       0.9215      2.00000
    371       0.9452      2.00000
    372       0.9846      2.00000
    373       1.0410      2.00000
    374       1.0473      2.00000
    375       1.0640      2.00000
    376       1.0820      2.00000
    377       1.0891      2.00000
    378       1.1019      2.00000
    379       1.1448      2.00000
    380       1.1494      2.00000
    381       1.1527      2.00000
    382       1.1594      2.00000
    383       1.1829      2.00000
    384       1.1887      2.00000
    385       1.1962      2.00000
    386       1.2075      2.00000
    387       1.2234      2.00000
    388       1.2277      2.00000
    389       1.2465      2.00000
    390       1.2553      2.00000
    391       1.2662      2.00000
    392       1.2739      2.00000
    393       1.2843      2.00000
    394       1.2978      2.00000
    395       1.3162      2.00000
    396       1.3285      2.00000
    397       1.3444      2.00000
    398       1.3479      2.00000
    399       1.3508      2.00000
    400       1.3637      2.00000
    401       1.3731      2.00000
    402       1.3913      2.00000
    403       1.4050      2.00000
    404       1.4076      2.00000
    405       1.4375      2.00000
    406       1.4408      2.00000
    407       1.4590      2.00000
    408       1.4725      2.00000
    409       1.4808      2.00000
    410       1.4941      2.00000
    411       1.5031      2.00000
    412       1.5168      2.00000
    413       1.5378      2.00000
    414       1.5488      2.00000
    415       1.5534      2.00000
    416       1.5641      2.00000
    417       1.5776      2.00000
    418       1.5817      2.00000
    419       1.5953      2.00000
    420       1.6100      2.00000
    421       1.6114      2.00000
    422       1.6260      2.00000
    423       1.6369      2.00000
    424       1.6527      2.00000
    425       1.6748      2.00000
    426       1.7304      2.00000
    427       1.7578      2.00000
    428       1.7709      2.00000
    429       1.7957      2.00000
    430       1.8014      2.00000
    431       1.8104      2.00000
    432       1.8201      2.00000
    433       7.6884      0.00000
    434       8.1005      0.00000
    435       8.1366      0.00000
    436       8.2098      0.00000
    437       8.2773      0.00000
    438       8.4198      0.00000
    439       8.4352      0.00000
    440       8.4478      0.00000
    441       8.4758      0.00000
    442       8.4895      0.00000
    443       8.5069      0.00000
    444       8.5511      0.00000
    445       8.5619      0.00000
    446       8.6070      0.00000
    447       8.6139      0.00000
    448       8.6499      0.00000
    449       8.6934      0.00000
    450       8.7548      0.00000
    451       8.7727      0.00000
    452       8.7950      0.00000
    453       8.8050      0.00000
    454       8.8323      0.00000
    455       8.8583      0.00000
    456       8.8798      0.00000
    457       8.8916      0.00000
    458       8.9120      0.00000
    459       8.9228      0.00000
    460       8.9278      0.00000
    461       8.9606      0.00000
    462       8.9658      0.00000
    463       8.9912      0.00000
    464       9.0035      0.00000
    465       9.0298      0.00000
    466       9.0552      0.00000
    467       9.0681      0.00000
    468       9.0801      0.00000
    469       9.1242      0.00000
    470       9.1336      0.00000
    471       9.1453      0.00000
    472       9.1547      0.00000
    473       9.1779      0.00000
    474       9.1854      0.00000
    475       9.2049      0.00000
    476       9.2345      0.00000
    477       9.2386      0.00000
    478       9.2521      0.00000
    479       9.2556      0.00000
    480       9.2782      0.00000
    481       9.3067      0.00000
    482       9.3243      0.00000
    483       9.3273      0.00000
    484       9.3364      0.00000
    485       9.3388      0.00000
    486       9.3516      0.00000
    487       9.3578      0.00000
    488       9.3810      0.00000
    489       9.3949      0.00000
    490       9.3997      0.00000
    491       9.4018      0.00000
    492       9.4203      0.00000
    493       9.4256      0.00000
    494       9.4293      0.00000
    495       9.4435      0.00000
    496       9.4535      0.00000
    497       9.4599      0.00000
    498       9.4752      0.00000
    499       9.4805      0.00000
    500       9.4943      0.00000
    501       9.5003      0.00000
    502       9.5031      0.00000
    503       9.5122      0.00000
    504       9.5397      0.00000
    505       9.5645      0.00000
    506       9.5736      0.00000
    507       9.5865      0.00000
    508       9.6151      0.00000
    509       9.6329      0.00000
    510       9.6496      0.00000
    511       9.6765      0.00000
    512       9.6853      0.00000
    513       9.7146      0.00000
    514       9.7288      0.00000
    515       9.7358      0.00000
    516       9.7569      0.00000
    517       9.7619      0.00000
    518       9.7799      0.00000
    519       9.8096      0.00000
    520       9.8195      0.00000
    521       9.8397      0.00000
    522       9.8756      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.378  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.301  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.301  -0.029  -0.027 -12.244   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.383  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.316
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.00543-16858.45583-15889.64114    27.34297    46.05112   -32.00710
  Hartree  5633.36590  5602.79801  6049.18686    13.09724    26.89609    -5.50475
  E(xc)   -4053.00647 -4053.25780 -4048.66576     0.09859     0.02395    -0.24697
  Local   -2090.22923 -2010.76676 -3349.35042   -38.80152   -72.64381    23.32571
  n-local -2179.80462 -2181.07883 -2195.74406    -0.16176     0.60193     1.00654
  augment  1163.47218  1164.39303  1164.61644    -0.03031    -0.10199     0.81840
  Kinetic 15117.70014 15134.01181 15064.83200    -0.84743    -1.02987    12.12787
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.54640   -43.39524   -45.80497     0.69777    -0.20258    -0.48031
  in kB     -46.49434   -42.43504   -44.79144     0.68233    -0.19809    -0.46968
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.551E+01 0.102E+03   -.116E+03 0.278E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   0.818E-04 0.757E-04 -.796E-03
   0.811E+02 -.289E+01 0.951E+02   -.976E+02 0.137E+02 -.122E+03   0.165E+02 -.109E+02 0.270E+02   -.332E-05 -.357E-03 -.155E-02
   0.930E+02 0.489E+01 0.107E+03   -.111E+03 0.422E+01 -.134E+03   0.179E+02 -.912E+01 0.268E+02   -.303E-03 -.301E-03 0.249E-02
   -.801E+02 0.425E+01 -.108E+03   0.982E+02 -.134E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   0.329E-04 0.522E-04 -.113E-02
   -.857E+02 0.219E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   0.131E-03 -.175E-03 0.201E-02
   -.895E+02 -.216E+00 -.997E+02   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.145E-03 0.165E-03 -.812E-03
   -.521E+02 0.788E+02 0.102E+03   0.527E+02 -.983E+02 -.129E+03   -.609E+00 0.196E+02 0.270E+02   -.169E-03 -.386E-04 -.741E-03
   -.401E+02 0.702E+02 0.909E+02   0.387E+02 -.888E+02 -.119E+03   0.136E+01 0.185E+02 0.281E+02   -.471E-03 -.669E-04 -.157E-02
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.485E+00 0.194E+02 0.272E+02   -.233E-03 -.917E-04 0.219E-02
   0.407E+02 -.715E+02 -.110E+03   -.399E+02 0.900E+02 0.139E+03   -.867E+00 -.185E+02 -.282E+02   -.148E-03 -.369E-03 -.131E-02
   0.406E+02 -.724E+02 -.956E+02   -.387E+02 0.910E+02 0.123E+03   -.193E+01 -.186E+02 -.279E+02   0.199E-04 -.114E-03 0.206E-02
   0.444E+02 -.746E+02 -.101E+03   -.435E+02 0.937E+02 0.128E+03   -.881E+00 -.191E+02 -.276E+02   0.240E-03 -.164E-03 -.718E-03
   -.434E+02 -.878E+02 0.102E+03   0.607E+02 0.984E+02 -.129E+03   -.173E+02 -.106E+02 0.267E+02   0.145E-03 -.278E-03 -.624E-03
   -.422E+02 -.708E+02 0.872E+02   0.598E+02 0.786E+02 -.115E+03   -.176E+02 -.771E+01 0.275E+02   0.761E-04 -.125E-03 -.151E-02
   -.418E+02 -.827E+02 0.108E+03   0.587E+02 0.929E+02 -.135E+03   -.168E+02 -.101E+02 0.271E+02   -.185E-03 -.122E-03 0.202E-02
   0.414E+02 0.770E+02 -.110E+03   -.586E+02 -.861E+02 0.138E+03   0.172E+02 0.911E+01 -.279E+02   -.402E-04 0.304E-03 -.141E-02
   0.445E+02 0.721E+02 -.955E+02   -.620E+02 -.797E+02 0.123E+03   0.176E+02 0.752E+01 -.277E+02   -.298E-04 0.439E-03 0.220E-02
   0.433E+02 0.777E+02 -.101E+03   -.608E+02 -.865E+02 0.128E+03   0.174E+02 0.877E+01 -.274E+02   -.108E-04 -.131E-03 -.816E-03
   -.868E+02 -.185E+01 0.977E+02   0.102E+03 -.917E+01 -.125E+03   -.151E+02 0.110E+02 0.275E+02   -.258E-03 -.170E-03 -.161E-03
   -.100E+03 -.893E+01 0.103E+03   0.118E+03 -.190E+00 -.129E+03   -.176E+02 0.911E+01 0.268E+02   -.244E-03 0.312E-04 -.252E-04
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   0.234E+00 0.108E+00 -.748E+02   -.265E+00 -.119E+00 0.827E+02   0.276E-01 0.116E-01 -.786E+01   -.607E-05 -.249E-05 0.209E-03
 -----------------------------------------------------------------------------------------------
   0.159E+02 0.194E-01 -.900E+02   0.545E-12 0.340E-12 -.782E-12   -.158E+02 -.263E-01 0.900E+02   0.215E-02 -.182E-02 -.175E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75608      0.63241      0.49476        -0.001438      0.003390     -0.005703
      2.91027      0.73661      7.34865        -0.001055     -0.004675     -0.003566
      2.82470      0.66710     14.28173        -0.000598     -0.000145      0.003179
      2.06361      7.63538      6.32505        -0.000064      0.001909     -0.003968
      1.86030      7.53403     13.32591         0.005040      0.004132      0.000826
      1.90630      7.56152     20.21424        -0.004711      0.001595     -0.010027
      7.53863      2.14334      0.44237         0.002400      0.004214      0.002776
      7.46235      2.21363      7.30729        -0.001700     -0.006507     -0.013968
      7.53880      2.13643     14.26552        -0.003592      0.005746      0.009261
     -2.70095      6.10388      6.42251         0.000118     -0.002116     -0.006287
     -2.64837      6.06876     13.33851        -0.000186      0.005250      0.009677
     -2.69681      6.10834     20.22848         0.000457     -0.002625     -0.005748
      3.95653      5.44649      0.42060        -0.002746     -0.001286     -0.004722
      3.95961      5.33166      7.29756         0.012509      0.003356     -0.017658
      3.95414      5.45365     14.25855        -0.002531     -0.003972      0.007665
      0.83651      2.88688      6.43038        -0.003420     -0.002528     -0.002299
      0.83144      2.94808     13.35035        -0.000020     -0.000996     -0.001701
      0.81390      2.87362     20.23658         0.001719      0.003153     -0.005682
      1.82465      7.52801      3.83431        -0.005794      0.001042      0.004251
      1.95075      7.59438     10.82588         0.000940     -0.003668     -0.009580
      1.90587      7.57333     17.71183         0.002803     -0.004232     -0.004010
      2.95151      0.73098      2.99502         0.015602     -0.004030     -0.017793
      2.90306      0.71594      9.85418         0.010651     -0.004035     -0.015976
      2.92052      0.72578     16.78275        -0.003240     -0.000481      0.007349
     -2.81383      6.21461      3.92519         0.000937     -0.009376      0.017315
     -2.80129      6.19228     10.84598         0.001879     -0.006119      0.008707
     -2.76625      6.17066     17.72637        -0.001516     -0.001318      0.002431
      7.46240      2.14923      2.94124         0.000242     -0.008792      0.010436
      7.60555      2.07057      9.80746        -0.002130     -0.001270     -0.005551
      7.49178      2.13178     16.76814         0.001976     -0.002481      0.004386
      0.85276      2.76490      3.93119         0.002187      0.000205      0.003370
      0.84548      2.74161     10.85900         0.002504      0.003782      0.008510
      0.83755      2.78426     17.73539         0.001236     -0.003883     -0.001640
      3.94873      5.35802      2.91709         0.010923      0.006546      0.018656
      3.93992      5.55529      9.79169        -0.002801      0.000265     -0.008434
      3.95138      5.41697     16.76185        -0.000741      0.000564     -0.002291
     -0.83807      4.03269      1.72036        -0.009052     -0.007660      0.001290
     -0.84282      4.04081      8.61415        -0.000443     -0.001983     -0.003067
     -0.84649      4.03322     15.53417        -0.002784     -0.001856      0.002982
      5.63951      4.24177      5.12749        -0.016653     -0.013723     -0.001129
      5.62027      4.24438     12.05121         0.010225      0.004405      0.002930
      5.62969      4.24260     18.95201         0.000332     -0.002073      0.000445
      1.71355      5.50520      1.66103         0.010678     -0.004876     -0.000347
      1.71542      5.54275      8.54377        -0.002983      0.004534     -0.003675
      1.71343      5.51478     15.50618        -0.006002      0.002566     -0.000129
      3.08833      2.79148      5.17509         0.008335     -0.000057      0.001725
      3.07474      2.74277     12.10004        -0.003586      0.002940      0.002377
      3.06448      2.73446     18.99571        -0.001137      0.003525     -0.000469
     -0.85996      6.98967      1.71198         0.001402      0.002962     -0.003387
     -0.87506      6.99017      8.59670         0.000500     -0.003845     -0.000812
     -0.85003      6.99142     15.52327         0.000429      0.001029      0.002733
      5.67456      1.29313      5.11864         0.000720      0.001450     -0.001524
      5.65733      1.28175     12.07131         0.003538     -0.007719     -0.000467
      5.64417      1.28103     18.96832         0.000928     -0.002610      0.000312
      5.00327      1.03536      1.59400         0.012607      0.010130     -0.000658
      5.06668      1.00543      8.60572         0.004848      0.003288     -0.002207
      5.02578      1.03434     15.46477        -0.009124     -0.006531      0.000202
     -0.21871      7.26648      5.25578        -0.002133      0.001621      0.004859
     -0.25147      7.24971     12.00833         0.012221      0.005855      0.000432
     -0.24983      7.24438     18.96904        -0.002788      0.000020     -0.000903
      6.15166      3.85600      1.66358         0.004977     -0.004328      0.003327
      6.15447      3.82587      8.70790         0.001329     -0.006177     -0.002838
      6.14942      3.83234     15.50799        -0.004985      0.005989     -0.001035
     -1.36132      4.48770      5.05631        -0.004104      0.000021      0.004961
     -1.37082      4.42387     11.95278         0.009723     -0.004282      0.000099
     -1.36676      4.44048     18.91611        -0.004402      0.001192     -0.004027
      3.14826      3.37936      1.62112        -0.000264     -0.001113      0.000251
      3.15449      3.41712      8.69129         0.001085      0.015648     -0.005446
      3.16721      3.40241     15.49218        -0.001905      0.003152      0.001671
      1.60018      4.86970      5.10680         0.003989      0.000870      0.002156
      1.64397      4.86931     11.96931        -0.001679     -0.000417     -0.000631
      1.62265      4.85825     18.93698         0.003911      0.000964     -0.000132
      4.75050      8.26777      1.96800        -0.000440      0.000548     -0.014143
      0.05680      0.00139      8.32843        -0.013915     -0.000931      0.003243
      0.00455     -0.00058     15.73378        -0.001803      0.000023      0.004069
      4.67877      8.26510      5.28036        -0.014790     -0.000587      0.013154
      0.00824      0.00190     12.43354        -0.001582      0.000033      0.017254
      4.77350      8.27111     19.19231         0.003020     -0.000673     -0.001835
      1.17594      2.05987      1.69477        -0.000435      0.003288      0.002956
      1.20375      2.06208      8.64037        -0.000578      0.000109     -0.001123
      1.20314      2.07824     15.50870         0.001504      0.000946     -0.001179
      3.60975      6.05751      5.07739         0.003188      0.004306      0.005832
      3.60449      6.23026     12.03940         0.000003     -0.001349     -0.002107
      3.57713      6.19893     18.94284         0.001790     -0.001639      0.002016
      7.14652      0.01157      1.66553         0.001290     -0.001017      0.000405
      2.45702      8.26305      8.61051         0.003374      0.000981      0.001744
      2.38010      8.27143     15.49750        -0.004410      0.000410     -0.007366
      2.34728      0.00863      5.17994        -0.001255     -0.004085     -0.000293
     -2.40795      8.27184     12.05665         0.001523     -0.000436     -0.005962
      2.39104      0.00372     18.96718         0.001086     -0.000998      0.000397
     -3.58832      6.22189      1.67545         0.001409     -0.003254     -0.000336
     -3.57968      6.20355      8.62578        -0.000363     -0.000356      0.002249
     -3.57013      6.19566     15.49975         0.000850     -0.000430     -0.001930
     -1.20776      2.15858      5.10522         0.003149     -0.005651      0.006922
     -1.16846      2.04760     12.05008        -0.001537      0.001585     -0.002257
     -1.19627      2.07598     18.95395         0.002162      0.002048      0.000463
     -0.03478      5.48126      6.87671        -0.002618     -0.005322      0.008419
     -0.00501      5.49842     13.77411        -0.000648      0.002214     -0.004264
     -0.01542      5.49677     20.69570        -0.001300     -0.002951      0.007396
      4.81037      2.76553      6.88195        -0.001209     -0.001275      0.004570
      4.79807      2.77437     13.77485        -0.000035      0.001059     -0.004408
      4.80285      2.78631     20.66185         0.003043      0.003521      0.001902
      4.76681      2.72913      3.40277        -0.001749     -0.002360      0.001637
      4.75892      2.71051     10.36332        -0.002176      0.001175     -0.002817
      4.76700      2.74175     17.23922        -0.001560     -0.001807     -0.002898
      0.05098      5.59028      3.39850        -0.002238      0.002376      0.000875
      0.02503      5.54142     10.29165        -0.001299      0.000561     -0.001242
      0.01765      5.53090     17.21797        -0.001138     -0.001429     -0.005045
      3.65824      0.24661      1.69747        -0.020889     -0.012480      0.026441
      3.69641      0.25388      8.59827        -0.012937      0.005640      0.014492
      3.67508      0.24790     15.51188         0.011690      0.007077     -0.005285
      1.13714      8.03478      5.13509         0.006924      0.002587     -0.007177
      1.10706      8.01974     12.06006        -0.018852     -0.001792      0.010303
      1.10530      8.02180     18.96723         0.006639      0.007153      0.017880
      7.50065      3.06955      1.69115         0.006813      0.018677     -0.018145
      7.51106      3.05586      8.61082         0.000394      0.015927      0.020027
      7.50489      3.05455     15.51974         0.012944     -0.006732     -0.007366
     -2.72904      5.24104      5.13216         0.027015      0.031245     -0.017951
     -2.71718      5.20970     12.04722        -0.023669     -0.000065     -0.018874
     -2.72041      5.22098     18.95468         0.005646      0.004310      0.004759
      3.15483      4.93994      1.65088        -0.012756     -0.002358     -0.022524
      3.16033      4.97533      8.58057        -0.010910     -0.021299      0.031486
      3.16175      4.96563     15.50384         0.012741     -0.000082     -0.004161
      1.62805      3.30657      5.16297        -0.009026      0.002724     -0.007149
      1.63285      3.31114     12.07061         0.001461     -0.008049     -0.004854
      1.61868      3.29599     18.97714        -0.000542     -0.006450      0.010227
      3.95299      8.19659      5.94058         0.007339      0.000237     -0.012788
     -0.00006     -0.00231     13.41203        -0.001556      0.000418     -0.012417
      4.76113      8.27119     20.17036        -0.000844     -0.000134      0.006968
      4.69897      8.26126      2.94844         0.000183     -0.000785      0.011252
      0.20758      0.01709      7.35827        -0.008493      0.001936     -0.011739
     -4.77535      8.27031     16.71228        -0.003219      0.000133     -0.001758
 -----------------------------------------------------------------------------------
    total drift:                                0.007287     -0.008764      0.003975


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61406438 eV

  energy  without entropy=     -934.61406438  energy(sigma->0) =     -934.61406438
 
 d Force =-0.2858011E-04[-0.187E-03, 0.129E-03]  d Energy =-0.2463188E-04-0.395E-05
 d Force = 0.2151415E+00[ 0.214E+00, 0.217E+00]  d Ewald  = 0.2151410E+00 0.472E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.54640      0.69777     -0.48031
      0.69777    -43.39524     -0.20258
     -0.48031     -0.20258    -45.80497
  FORCES: max atom, RMS     0.045036    0.012268
  FORCE total and by dimension    0.140944    0.031486
  Stress total and by dimension   79.015312   47.546401


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


    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   :      61350.72 KBytes
  max/ min on nodes  :       5747.81       4787.70

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.90: real time   10.96


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.89: real time    1.89

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) : 0.1068789E-03  (-0.7533883E-02)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8610556 magnetization 

 Broyden mixing:
  rms(total) = 0.70817E-02    rms(broyden)= 0.70495E-02
  rms(prec ) = 0.71920E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.50785882
  -Hartree energ DENC   =    -17285.40819486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60608520
  PAW double counting   =    101741.25458582  -101737.51882627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68715085
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61395740 eV

  energy without entropy =     -934.61395740  energy(sigma->0) =     -934.61395740


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




----------------------------------------- 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    0.73: 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) :-0.1823611E-03  (-0.2129019E-03)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8609350 magnetization 

 Broyden mixing:
  rms(total) = 0.26970E-02    rms(broyden)= 0.26865E-02
  rms(prec ) = 0.28349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0072
  1.0072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.50785882
  -Hartree energ DENC   =    -17285.45464929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60932006
  PAW double counting   =    101744.19613356  -101740.46029192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64419574
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61413977 eV

  energy without entropy =     -934.61413977  energy(sigma->0) =     -934.61413977


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




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: 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  :  4978
 total energy-change (2. order) : 0.1752176E-04  (-0.6342686E-05)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8610090 magnetization 

 Broyden mixing:
  rms(total) = 0.16071E-02    rms(broyden)= 0.16057E-02
  rms(prec ) = 0.17026E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6131
  1.0423  2.1839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.50785882
  -Hartree energ DENC   =    -17285.45339101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60912707
  PAW double counting   =    101744.79963481  -101741.06435055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64468613
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61412224 eV

  energy without entropy =     -934.61412224  energy(sigma->0) =     -934.61412224


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




----------------------------------------- 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    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3951
 total energy-change (2. order) : 0.4223999E-05  (-0.4096950E-05)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8611519 magnetization 

 Broyden mixing:
  rms(total) = 0.51149E-03    rms(broyden)= 0.51065E-03
  rms(prec ) = 0.54559E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3296
  2.1602  0.9143  0.9143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.50785882
  -Hartree energ DENC   =    -17285.45455128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60903814
  PAW double counting   =    101745.65526675  -101741.92106501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64235018
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61411802 eV

  energy without entropy =     -934.61411802  energy(sigma->0) =     -934.61411802


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




----------------------------------------- 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    0.48: real time    0.48
    ORTHCH:  cpu 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    1.02: real time    1.03

 eigenvalue-minimisations  :  2519
 total energy-change (2. order) : 0.1103137E-05  (-0.1772526E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8611401 magnetization 

 Broyden mixing:
  rms(total) = 0.27301E-03    rms(broyden)= 0.27293E-03
  rms(prec ) = 0.29282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4206
  2.2282  0.9381  1.2581  1.2581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.50785882
  -Hartree energ DENC   =    -17285.45861113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60932158
  PAW double counting   =    101745.77468895  -101742.04066059
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.63839929
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61411692 eV

  energy without entropy =     -934.61411692  energy(sigma->0) =     -934.61411692


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




----------------------------------------- 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    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  :  2716
 total energy-change (2. order) : 0.9872019E-07  (-0.2075749E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8611401 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.50785882
  -Hartree energ DENC   =    -17285.46191204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60954736
  PAW double counting   =    101745.97705496  -101742.24326872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.63508194
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61411682 eV

  energy without entropy =     -934.61411682  energy(sigma->0) =     -934.61411682


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




 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 -71.4949       2 -71.4876       3 -71.4740       4 -71.5822       5 -71.4652
       6 -71.4774       7 -71.5201       8 -71.4724       9 -71.4837      10 -71.5391
      11 -71.4570      12 -71.4686      13 -71.5342      14 -71.4789      15 -71.4837
      16 -71.5194      17 -71.4791      18 -71.4675      19 -71.5000      20 -71.5100
      21 -71.5152      22 -71.4816      23 -71.4958      24 -71.4600      25 -71.5697
      26 -71.4981      27 -71.4967      28 -71.5096      29 -71.5023      30 -71.4657
      31 -71.5439      32 -71.5019      33 -71.4883      34 -71.5423      35 -71.4747
      36 -71.4574      37 -71.7139      38 -71.7383      39 -71.6921      40 -71.7832
      41 -71.7163      42 -71.7262      43 -71.7372      44 -71.7348      45 -71.6926
      46 -71.7502      47 -71.7298      48 -71.7223      49 -71.7320      50 -71.7302
      51 -71.6908      52 -71.6880      53 -71.7419      54 -71.7273      55 -71.7142
      56 -71.7021      57 -71.6859      58 -71.6898      59 -71.6971      60 -71.7076
      61 -71.7049      62 -71.6992      63 -71.6898      64 -71.8130      65 -71.6861
      66 -71.7029      67 -71.7051      68 -71.6924      69 -71.6868      70 -71.7740
      71 -71.6983      72 -71.6998      73 -71.1033      74 -71.0121      75 -71.1923
      76 -71.2631      77 -71.0817      78 -71.2031      79 -44.6206      80 -44.5769
      81 -44.6015      82 -44.7284      83 -44.6108      84 -44.5973      85 -44.5993
      86 -44.6661      87 -44.6106      88 -44.8472      89 -44.5998      90 -44.6155
      91 -44.6386      92 -44.5528      93 -44.6010      94 -44.6369      95 -44.6038
      96 -44.5987      97 -44.8598      98 -44.9347      99 -44.9126     100 -44.9390
     101 -44.8016     102 -44.8020     103 -44.9251     104 -44.8687     105 -44.8883
     106 -44.8403     107 -44.8627     108 -44.8171     109 -86.5558     110 -86.5527
     111 -86.5244     112 -86.5716     113 -86.5485     114 -86.5528     115 -86.5550
     116 -86.5501     117 -86.5289     118 -86.6187     119 -86.5371     120 -86.5446
     121 -86.5713     122 -86.5441     123 -86.5261     124 -86.5883     125 -86.5470
     126 -86.5432     127 -36.0924     128 -35.7466     129 -35.9421     130 -35.6715
     131 -35.6316     132 -35.9163
 
 
 
 E-fermi :   2.0605     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0503      2.00000
      2     -36.0424      2.00000
      3     -36.0333      2.00000
      4     -36.0257      2.00000
      5     -36.0031      2.00000
      6     -35.9898      2.00000
      7     -35.9890      2.00000
      8     -35.9749      2.00000
      9     -35.9589      2.00000
     10     -35.9571      2.00000
     11     -35.9364      2.00000
     12     -35.9251      2.00000
     13     -35.9221      2.00000
     14     -35.8574      2.00000
     15     -35.7856      2.00000
     16     -35.7689      2.00000
     17     -35.7611      2.00000
     18     -35.7439      2.00000
     19     -35.7394      2.00000
     20     -35.7356      2.00000
     21     -35.7326      2.00000
     22     -35.7273      2.00000
     23     -35.7264      2.00000
     24     -35.7260      2.00000
     25     -35.7250      2.00000
     26     -35.7242      2.00000
     27     -35.7228      2.00000
     28     -35.7219      2.00000
     29     -35.7023      2.00000
     30     -35.6797      2.00000
     31     -18.3418      2.00000
     32     -18.3084      2.00000
     33     -18.3059      2.00000
     34     -18.2953      2.00000
     35     -18.2708      2.00000
     36     -18.2591      2.00000
     37     -18.2539      2.00000
     38     -18.2503      2.00000
     39     -18.2431      2.00000
     40     -18.2248      2.00000
     41     -18.2189      2.00000
     42     -18.1781      2.00000
     43     -18.1681      2.00000
     44     -18.1591      2.00000
     45     -18.1547      2.00000
     46     -18.1421      2.00000
     47     -18.0724      2.00000
     48     -18.0647      2.00000
     49     -17.5663      2.00000
     50     -17.4495      2.00000
     51     -17.4475      2.00000
     52     -17.3315      2.00000
     53     -17.2916      2.00000
     54     -17.2719      2.00000
     55     -17.2559      2.00000
     56     -17.2516      2.00000
     57     -17.2379      2.00000
     58     -17.2330      2.00000
     59     -17.2247      2.00000
     60     -17.2240      2.00000
     61     -17.2189      2.00000
     62     -17.2018      2.00000
     63     -17.1918      2.00000
     64     -17.1836      2.00000
     65     -17.1818      2.00000
     66     -17.1630      2.00000
     67     -17.1597      2.00000
     68     -17.1524      2.00000
     69     -17.1314      2.00000
     70     -17.1242      2.00000
     71     -17.1155      2.00000
     72     -17.1106      2.00000
     73     -17.0975      2.00000
     74     -17.0902      2.00000
     75     -17.0836      2.00000
     76     -17.0802      2.00000
     77     -17.0760      2.00000
     78     -17.0733      2.00000
     79     -17.0663      2.00000
     80     -17.0563      2.00000
     81     -17.0553      2.00000
     82     -17.0511      2.00000
     83     -17.0433      2.00000
     84     -17.0400      2.00000
     85     -17.0367      2.00000
     86     -17.0330      2.00000
     87     -17.0254      2.00000
     88     -17.0056      2.00000
     89     -16.9967      2.00000
     90     -16.9839      2.00000
     91     -16.9764      2.00000
     92     -16.9637      2.00000
     93     -16.9608      2.00000
     94     -16.9541      2.00000
     95     -16.9366      2.00000
     96     -16.9150      2.00000
     97     -16.9003      2.00000
     98     -16.8974      2.00000
     99     -16.8945      2.00000
    100     -16.8907      2.00000
    101     -16.8883      2.00000
    102     -16.8852      2.00000
    103     -16.8780      2.00000
    104     -16.8753      2.00000
    105     -16.8707      2.00000
    106     -16.8694      2.00000
    107     -16.8651      2.00000
    108     -16.8586      2.00000
    109     -16.8564      2.00000
    110     -16.8522      2.00000
    111     -16.8466      2.00000
    112     -16.8377      2.00000
    113     -16.8356      2.00000
    114     -16.8328      2.00000
    115     -16.8232      2.00000
    116     -16.8089      2.00000
    117     -16.8015      2.00000
    118     -16.7968      2.00000
    119     -16.7926      2.00000
    120     -16.7835      2.00000
    121     -16.7738      2.00000
    122     -16.7436      2.00000
    123     -16.7306      2.00000
    124     -16.7060      2.00000
    125     -16.6964      2.00000
    126     -16.6925      2.00000
    127     -16.6866      2.00000
    128     -16.6833      2.00000
    129     -16.6822      2.00000
    130     -16.6738      2.00000
    131     -16.6428      2.00000
    132     -16.6421      2.00000
    133     -16.6367      2.00000
    134     -16.6268      2.00000
    135     -16.6105      2.00000
    136     -16.6027      2.00000
    137     -16.5982      2.00000
    138     -16.5952      2.00000
    139     -15.5906      2.00000
    140     -15.4565      2.00000
    141     -15.4452      2.00000
    142     -15.4390      2.00000
    143     -15.4235      2.00000
    144     -15.3938      2.00000
    145     -15.3841      2.00000
    146     -15.3811      2.00000
    147     -15.3762      2.00000
    148     -15.3719      2.00000
    149     -15.3630      2.00000
    150     -15.3460      2.00000
    151     -15.3256      2.00000
    152     -15.3236      2.00000
    153     -15.3135      2.00000
    154     -15.3062      2.00000
    155     -15.2767      2.00000
    156     -15.2541      2.00000
    157     -15.2436      2.00000
    158     -15.2329      2.00000
    159     -15.2307      2.00000
    160     -15.2260      2.00000
    161     -15.2070      2.00000
    162     -15.2064      2.00000
    163     -15.2017      2.00000
    164     -15.1971      2.00000
    165     -15.1892      2.00000
    166     -15.1858      2.00000
    167     -15.1850      2.00000
    168     -15.1755      2.00000
    169     -15.1717      2.00000
    170     -15.1694      2.00000
    171     -15.1645      2.00000
    172     -15.1565      2.00000
    173     -15.1454      2.00000
    174     -15.1421      2.00000
    175     -15.1299      2.00000
    176     -15.1013      2.00000
    177     -15.0962      2.00000
    178     -15.0917      2.00000
    179     -15.0889      2.00000
    180     -15.0852      2.00000
    181     -15.0810      2.00000
    182     -15.0577      2.00000
    183     -15.0550      2.00000
    184     -15.0493      2.00000
    185     -15.0429      2.00000
    186     -15.0374      2.00000
    187     -15.0326      2.00000
    188     -15.0146      2.00000
    189     -15.0093      2.00000
    190     -14.9563      2.00000
    191     -14.9488      2.00000
    192     -14.9348      2.00000
    193     -14.9050      2.00000
    194     -14.8032      2.00000
    195     -14.7507      2.00000
    196     -14.6588      2.00000
    197     -14.6492      2.00000
    198     -14.5303      2.00000
    199      -5.3332      2.00000
    200      -5.1884      2.00000
    201      -5.1788      2.00000
    202      -5.0071      2.00000
    203      -5.0047      2.00000
    204      -4.9395      2.00000
    205      -4.9311      2.00000
    206      -4.9230      2.00000
    207      -4.9121      2.00000
    208      -4.9056      2.00000
    209      -4.8961      2.00000
    210      -4.8593      2.00000
    211      -4.8480      2.00000
    212      -4.8305      2.00000
    213      -4.8289      2.00000
    214      -4.8252      2.00000
    215      -4.8130      2.00000
    216      -4.8093      2.00000
    217      -3.2023      2.00000
    218      -3.1360      2.00000
    219      -3.0853      2.00000
    220      -3.0738      2.00000
    221      -3.0387      2.00000
    222      -3.0273      2.00000
    223      -3.0256      2.00000
    224      -3.0186      2.00000
    225      -3.0105      2.00000
    226      -2.9972      2.00000
    227      -2.9924      2.00000
    228      -2.9872      2.00000
    229      -2.9812      2.00000
    230      -2.9771      2.00000
    231      -2.9605      2.00000
    232      -2.9338      2.00000
    233      -2.9286      2.00000
    234      -2.9255      2.00000
    235      -2.8711      2.00000
    236      -2.8583      2.00000
    237      -2.7996      2.00000
    238      -2.7851      2.00000
    239      -2.7769      2.00000
    240      -2.7556      2.00000
    241      -2.7503      2.00000
    242      -2.7231      2.00000
    243      -2.7028      2.00000
    244      -2.6576      2.00000
    245      -2.6543      2.00000
    246      -2.6429      2.00000
    247      -2.6399      2.00000
    248      -2.6272      2.00000
    249      -2.6062      2.00000
    250      -2.6013      2.00000
    251      -2.5762      2.00000
    252      -2.5672      2.00000
    253      -2.5556      2.00000
    254      -2.5494      2.00000
    255      -2.5447      2.00000
    256      -2.5436      2.00000
    257      -2.4975      2.00000
    258      -2.4809      2.00000
    259      -2.4794      2.00000
    260      -2.4723      2.00000
    261      -2.4629      2.00000
    262      -2.4576      2.00000
    263      -2.4400      2.00000
    264      -2.4348      2.00000
    265      -2.4332      2.00000
    266      -2.4221      2.00000
    267      -2.4082      2.00000
    268      -2.4071      2.00000
    269      -2.3832      2.00000
    270      -2.3579      2.00000
    271      -2.3397      2.00000
    272      -2.2974      2.00000
    273      -2.2732      2.00000
    274      -2.0904      2.00000
    275      -2.0030      2.00000
    276      -1.7891      2.00000
    277      -1.1180      2.00000
    278      -1.1008      2.00000
    279      -1.0677      2.00000
    280      -1.0568      2.00000
    281      -1.0507      2.00000
    282      -1.0216      2.00000
    283      -0.8961      2.00000
    284      -0.8746      2.00000
    285      -0.8693      2.00000
    286      -0.8629      2.00000
    287      -0.7951      2.00000
    288      -0.7899      2.00000
    289      -0.7497      2.00000
    290      -0.7429      2.00000
    291      -0.7203      2.00000
    292      -0.6970      2.00000
    293      -0.6912      2.00000
    294      -0.6874      2.00000
    295      -0.6810      2.00000
    296      -0.6627      2.00000
    297      -0.6527      2.00000
    298      -0.6175      2.00000
    299      -0.5377      2.00000
    300      -0.5225      2.00000
    301      -0.5169      2.00000
    302      -0.5125      2.00000
    303      -0.5007      2.00000
    304      -0.4956      2.00000
    305      -0.4889      2.00000
    306      -0.4710      2.00000
    307      -0.4664      2.00000
    308      -0.4649      2.00000
    309      -0.4627      2.00000
    310      -0.4486      2.00000
    311      -0.4314      2.00000
    312      -0.4072      2.00000
    313      -0.3998      2.00000
    314      -0.3922      2.00000
    315      -0.3792      2.00000
    316      -0.3643      2.00000
    317      -0.3492      2.00000
    318      -0.3451      2.00000
    319      -0.3404      2.00000
    320      -0.3306      2.00000
    321      -0.3168      2.00000
    322      -0.2977      2.00000
    323      -0.2873      2.00000
    324      -0.2784      2.00000
    325      -0.2667      2.00000
    326      -0.2660      2.00000
    327      -0.2546      2.00000
    328      -0.2444      2.00000
    329      -0.0673      2.00000
    330      -0.0593      2.00000
    331       0.0067      2.00000
    332       0.0171      2.00000
    333       0.0372      2.00000
    334       0.0383      2.00000
    335       0.0453      2.00000
    336       0.0485      2.00000
    337       0.0540      2.00000
    338       0.0834      2.00000
    339       0.0980      2.00000
    340       0.1113      2.00000
    341       0.1202      2.00000
    342       0.1357      2.00000
    343       0.1394      2.00000
    344       0.1756      2.00000
    345       0.1811      2.00000
    346       0.1853      2.00000
    347       0.1906      2.00000
    348       0.1992      2.00000
    349       0.2019      2.00000
    350       0.2064      2.00000
    351       0.2306      2.00000
    352       0.2438      2.00000
    353       0.2562      2.00000
    354       0.2625      2.00000
    355       0.2707      2.00000
    356       0.2800      2.00000
    357       0.2933      2.00000
    358       0.2968      2.00000
    359       0.3797      2.00000
    360       0.3961      2.00000
    361       0.4087      2.00000
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    364       0.4564      2.00000
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    370       0.9422      2.00000
    371       0.9569      2.00000
    372       0.9686      2.00000
    373       0.9742      2.00000
    374       0.9994      2.00000
    375       1.0014      2.00000
    376       1.0156      2.00000
    377       1.0345      2.00000
    378       1.0428      2.00000
    379       1.0639      2.00000
    380       1.1251      2.00000
    381       1.1429      2.00000
    382       1.1891      2.00000
    383       1.1951      2.00000
    384       1.2041      2.00000
    385       1.2331      2.00000
    386       1.2385      2.00000
    387       1.2454      2.00000
    388       1.2489      2.00000
    389       1.2545      2.00000
    390       1.2620      2.00000
    391       1.2666      2.00000
    392       1.2714      2.00000
    393       1.2824      2.00000
    394       1.2869      2.00000
    395       1.3014      2.00000
    396       1.3074      2.00000
    397       1.3206      2.00000
    398       1.3271      2.00000
    399       1.3537      2.00000
    400       1.3717      2.00000
    401       1.3790      2.00000
    402       1.4067      2.00000
    403       1.4119      2.00000
    404       1.4246      2.00000
    405       1.4271      2.00000
    406       1.4383      2.00000
    407       1.4614      2.00000
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    429       1.7625      2.00000
    430       1.7838      2.00000
    431       1.8007      2.00000
    432       1.8064      2.00000
    433       7.1314      0.00000
    434       7.7435      0.00000
    435       7.7943      0.00000
    436       8.1717      0.00000
    437       8.4080      0.00000
    438       8.4500      0.00000
    439       8.4937      0.00000
    440       8.5048      0.00000
    441       8.5405      0.00000
    442       8.5509      0.00000
    443       8.5683      0.00000
    444       8.5850      0.00000
    445       8.5908      0.00000
    446       8.6174      0.00000
    447       8.6335      0.00000
    448       8.6623      0.00000
    449       8.6869      0.00000
    450       8.7021      0.00000
    451       8.7221      0.00000
    452       8.7290      0.00000
    453       8.7344      0.00000
    454       8.7396      0.00000
    455       8.7731      0.00000
    456       8.8214      0.00000
    457       8.8845      0.00000
    458       8.9320      0.00000
    459       8.9472      0.00000
    460       8.9604      0.00000
    461       9.0178      0.00000
    462       9.0261      0.00000
    463       9.0403      0.00000
    464       9.0439      0.00000
    465       9.0508      0.00000
    466       9.0718      0.00000
    467       9.0756      0.00000
    468       9.0844      0.00000
    469       9.0923      0.00000
    470       9.1211      0.00000
    471       9.1455      0.00000
    472       9.1551      0.00000
    473       9.1841      0.00000
    474       9.2007      0.00000
    475       9.2139      0.00000
    476       9.2339      0.00000
    477       9.2451      0.00000
    478       9.2481      0.00000
    479       9.2581      0.00000
    480       9.2606      0.00000
    481       9.2728      0.00000
    482       9.2782      0.00000
    483       9.2967      0.00000
    484       9.3033      0.00000
    485       9.3283      0.00000
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    489       9.3883      0.00000
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    500       9.5636      0.00000
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    509       9.6593      0.00000
    510       9.6705      0.00000
    511       9.6753      0.00000
    512       9.6800      0.00000
    513       9.6961      0.00000
    514       9.7028      0.00000
    515       9.7100      0.00000
    516       9.7252      0.00000
    517       9.7359      0.00000
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    519       9.7751      0.00000
    520       9.7955      0.00000
    521       9.8181      0.00000
    522       9.8744      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      1     -36.0503      2.00000
      2     -36.0424      2.00000
      3     -36.0333      2.00000
      4     -36.0257      2.00000
      5     -36.0031      2.00000
      6     -35.9898      2.00000
      7     -35.9890      2.00000
      8     -35.9749      2.00000
      9     -35.9589      2.00000
     10     -35.9571      2.00000
     11     -35.9364      2.00000
     12     -35.9251      2.00000
     13     -35.9221      2.00000
     14     -35.8574      2.00000
     15     -35.7856      2.00000
     16     -35.7689      2.00000
     17     -35.7611      2.00000
     18     -35.7439      2.00000
     19     -35.7394      2.00000
     20     -35.7356      2.00000
     21     -35.7326      2.00000
     22     -35.7273      2.00000
     23     -35.7265      2.00000
     24     -35.7260      2.00000
     25     -35.7250      2.00000
     26     -35.7242      2.00000
     27     -35.7227      2.00000
     28     -35.7219      2.00000
     29     -35.7023      2.00000
     30     -35.6797      2.00000
     31     -18.3418      2.00000
     32     -18.3074      2.00000
     33     -18.3038      2.00000
     34     -18.2921      2.00000
     35     -18.2867      2.00000
     36     -18.2763      2.00000
     37     -18.2708      2.00000
     38     -18.2538      2.00000
     39     -18.2290      2.00000
     40     -18.2213      2.00000
     41     -18.2178      2.00000
     42     -18.2053      2.00000
     43     -18.1668      2.00000
     44     -18.1605      2.00000
     45     -18.1315      2.00000
     46     -18.1248      2.00000
     47     -18.1161      2.00000
     48     -18.0282      2.00000
     49     -17.4201      2.00000
     50     -17.3986      2.00000
     51     -17.3720      2.00000
     52     -17.3642      2.00000
     53     -17.3494      2.00000
     54     -17.3456      2.00000
     55     -17.3101      2.00000
     56     -17.2508      2.00000
     57     -17.2391      2.00000
     58     -17.2282      2.00000
     59     -17.2215      2.00000
     60     -17.2205      2.00000
     61     -17.2149      2.00000
     62     -17.2031      2.00000
     63     -17.1930      2.00000
     64     -17.1888      2.00000
     65     -17.1722      2.00000
     66     -17.1664      2.00000
     67     -17.1548      2.00000
     68     -17.1507      2.00000
     69     -17.1433      2.00000
     70     -17.1356      2.00000
     71     -17.1270      2.00000
     72     -17.1219      2.00000
     73     -17.1183      2.00000
     74     -17.1123      2.00000
     75     -17.1012      2.00000
     76     -17.0958      2.00000
     77     -17.0846      2.00000
     78     -17.0726      2.00000
     79     -17.0606      2.00000
     80     -17.0503      2.00000
     81     -17.0489      2.00000
     82     -17.0469      2.00000
     83     -17.0430      2.00000
     84     -17.0368      2.00000
     85     -17.0285      2.00000
     86     -17.0183      2.00000
     87     -17.0004      2.00000
     88     -16.9967      2.00000
     89     -16.9895      2.00000
     90     -16.9831      2.00000
     91     -16.9767      2.00000
     92     -16.9648      2.00000
     93     -16.9532      2.00000
     94     -16.9400      2.00000
     95     -16.9330      2.00000
     96     -16.9282      2.00000
     97     -16.9147      2.00000
     98     -16.9063      2.00000
     99     -16.9013      2.00000
    100     -16.8947      2.00000
    101     -16.8921      2.00000
    102     -16.8892      2.00000
    103     -16.8796      2.00000
    104     -16.8787      2.00000
    105     -16.8698      2.00000
    106     -16.8680      2.00000
    107     -16.8601      2.00000
    108     -16.8567      2.00000
    109     -16.8502      2.00000
    110     -16.8437      2.00000
    111     -16.8404      2.00000
    112     -16.8375      2.00000
    113     -16.8333      2.00000
    114     -16.8234      2.00000
    115     -16.8138      2.00000
    116     -16.8092      2.00000
    117     -16.8022      2.00000
    118     -16.7948      2.00000
    119     -16.7940      2.00000
    120     -16.7814      2.00000
    121     -16.7768      2.00000
    122     -16.7569      2.00000
    123     -16.7408      2.00000
    124     -16.7293      2.00000
    125     -16.7213      2.00000
    126     -16.7055      2.00000
    127     -16.6945      2.00000
    128     -16.6726      2.00000
    129     -16.6587      2.00000
    130     -16.6506      2.00000
    131     -16.6416      2.00000
    132     -16.6368      2.00000
    133     -16.6249      2.00000
    134     -16.6206      2.00000
    135     -16.6165      2.00000
    136     -16.6104      2.00000
    137     -16.6012      2.00000
    138     -16.5985      2.00000
    139     -15.5226      2.00000
    140     -15.4881      2.00000
    141     -15.4400      2.00000
    142     -15.4280      2.00000
    143     -15.4268      2.00000
    144     -15.4202      2.00000
    145     -15.3935      2.00000
    146     -15.3852      2.00000
    147     -15.3798      2.00000
    148     -15.3547      2.00000
    149     -15.3481      2.00000
    150     -15.3454      2.00000
    151     -15.3386      2.00000
    152     -15.3312      2.00000
    153     -15.3190      2.00000
    154     -15.3150      2.00000
    155     -15.3062      2.00000
    156     -15.3000      2.00000
    157     -15.2751      2.00000
    158     -15.2615      2.00000
    159     -15.2548      2.00000
    160     -15.2475      2.00000
    161     -15.2234      2.00000
    162     -15.2182      2.00000
    163     -15.2126      2.00000
    164     -15.2072      2.00000
    165     -15.2053      2.00000
    166     -15.1907      2.00000
    167     -15.1845      2.00000
    168     -15.1796      2.00000
    169     -15.1741      2.00000
    170     -15.1625      2.00000
    171     -15.1429      2.00000
    172     -15.1287      2.00000
    173     -15.1189      2.00000
    174     -15.1094      2.00000
    175     -15.1062      2.00000
    176     -15.0999      2.00000
    177     -15.0883      2.00000
    178     -15.0811      2.00000
    179     -15.0753      2.00000
    180     -15.0714      2.00000
    181     -15.0701      2.00000
    182     -15.0580      2.00000
    183     -15.0560      2.00000
    184     -15.0476      2.00000
    185     -15.0445      2.00000
    186     -15.0413      2.00000
    187     -15.0327      2.00000
    188     -15.0089      2.00000
    189     -14.9983      2.00000
    190     -14.9758      2.00000
    191     -14.9501      2.00000
    192     -14.9081      2.00000
    193     -14.8881      2.00000
    194     -14.7802      2.00000
    195     -14.7482      2.00000
    196     -14.6565      2.00000
    197     -14.6483      2.00000
    198     -14.5252      2.00000
    199      -5.1987      2.00000
    200      -5.1306      2.00000
    201      -5.0895      2.00000
    202      -5.0795      2.00000
    203      -5.0220      2.00000
    204      -5.0047      2.00000
    205      -4.9960      2.00000
    206      -4.9462      2.00000
    207      -4.9324      2.00000
    208      -4.9218      2.00000
    209      -4.9144      2.00000
    210      -4.9058      2.00000
    211      -4.8508      2.00000
    212      -4.8484      2.00000
    213      -4.8241      2.00000
    214      -4.7977      2.00000
    215      -4.7893      2.00000
    216      -4.7408      2.00000
    217      -3.3201      2.00000
    218      -3.2602      2.00000
    219      -3.2373      2.00000
    220      -3.2145      2.00000
    221      -3.2010      2.00000
    222      -3.1905      2.00000
    223      -3.1446      2.00000
    224      -3.0172      2.00000
    225      -3.0012      2.00000
    226      -2.9902      2.00000
    227      -2.9711      2.00000
    228      -2.9677      2.00000
    229      -2.9535      2.00000
    230      -2.9271      2.00000
    231      -2.9033      2.00000
    232      -2.8812      2.00000
    233      -2.8709      2.00000
    234      -2.8642      2.00000
    235      -2.8607      2.00000
    236      -2.8473      2.00000
    237      -2.8401      2.00000
    238      -2.8329      2.00000
    239      -2.8117      2.00000
    240      -2.8045      2.00000
    241      -2.8013      2.00000
    242      -2.7929      2.00000
    243      -2.7327      2.00000
    244      -2.6774      2.00000
    245      -2.6626      2.00000
    246      -2.6503      2.00000
    247      -2.6340      2.00000
    248      -2.6328      2.00000
    249      -2.6219      2.00000
    250      -2.6086      2.00000
    251      -2.5938      2.00000
    252      -2.5816      2.00000
    253      -2.5649      2.00000
    254      -2.5413      2.00000
    255      -2.4917      2.00000
    256      -2.4756      2.00000
    257      -2.4640      2.00000
    258      -2.4585      2.00000
    259      -2.4471      2.00000
    260      -2.4385      2.00000
    261      -2.4337      2.00000
    262      -2.4200      2.00000
    263      -2.4080      2.00000
    264      -2.3887      2.00000
    265      -2.3645      2.00000
    266      -2.3564      2.00000
    267      -2.3426      2.00000
    268      -2.3360      2.00000
    269      -2.3280      2.00000
    270      -2.3176      2.00000
    271      -2.2628      2.00000
    272      -2.2565      2.00000
    273      -2.1979      2.00000
    274      -2.0743      2.00000
    275      -1.9627      2.00000
    276      -1.7766      2.00000
    277      -1.0594      2.00000
    278      -0.9977      2.00000
    279      -0.9917      2.00000
    280      -0.9844      2.00000
    281      -0.9719      2.00000
    282      -0.9580      2.00000
    283      -0.9570      2.00000
    284      -0.8524      2.00000
    285      -0.8390      2.00000
    286      -0.8293      2.00000
    287      -0.7983      2.00000
    288      -0.7948      2.00000
    289      -0.7879      2.00000
    290      -0.7795      2.00000
    291      -0.7579      2.00000
    292      -0.6734      2.00000
    293      -0.6660      2.00000
    294      -0.6220      2.00000
    295      -0.6192      2.00000
    296      -0.5929      2.00000
    297      -0.5848      2.00000
    298      -0.5732      2.00000
    299      -0.5695      2.00000
    300      -0.5592      2.00000
    301      -0.5503      2.00000
    302      -0.5426      2.00000
    303      -0.5338      2.00000
    304      -0.4922      2.00000
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    306      -0.4804      2.00000
    307      -0.4774      2.00000
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    310      -0.4575      2.00000
    311      -0.4437      2.00000
    312      -0.4265      2.00000
    313      -0.4182      2.00000
    314      -0.3989      2.00000
    315      -0.3936      2.00000
    316      -0.3573      2.00000
    317      -0.3502      2.00000
    318      -0.3337      2.00000
    319      -0.3260      2.00000
    320      -0.3198      2.00000
    321      -0.3113      2.00000
    322      -0.2884      2.00000
    323      -0.2798      2.00000
    324      -0.2570      2.00000
    325      -0.2510      2.00000
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    327      -0.2152      2.00000
    328      -0.2034      2.00000
    329      -0.1857      2.00000
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    331      -0.1076      2.00000
    332      -0.0906      2.00000
    333      -0.0612      2.00000
    334      -0.0520      2.00000
    335      -0.0382      2.00000
    336      -0.0346      2.00000
    337       0.0303      2.00000
    338       0.0422      2.00000
    339       0.0726      2.00000
    340       0.0973      2.00000
    341       0.1003      2.00000
    342       0.1036      2.00000
    343       0.1441      2.00000
    344       0.1518      2.00000
    345       0.1629      2.00000
    346       0.1685      2.00000
    347       0.1729      2.00000
    348       0.1801      2.00000
    349       0.2124      2.00000
    350       0.2186      2.00000
    351       0.2281      2.00000
    352       0.2324      2.00000
    353       0.2751      2.00000
    354       0.3059      2.00000
    355       0.3150      2.00000
    356       0.3234      2.00000
    357       0.3383      2.00000
    358       0.4232      2.00000
    359       0.4276      2.00000
    360       0.4477      2.00000
    361       0.4752      2.00000
    362       0.4839      2.00000
    363       0.5000      2.00000
    364       0.5109      2.00000
    365       0.5214      2.00000
    366       0.5638      2.00000
    367       0.8651      2.00000
    368       0.8990      2.00000
    369       0.9072      2.00000
    370       0.9203      2.00000
    371       0.9419      2.00000
    372       0.9678      2.00000
    373       1.0250      2.00000
    374       1.0446      2.00000
    375       1.0643      2.00000
    376       1.0859      2.00000
    377       1.0892      2.00000
    378       1.0997      2.00000
    379       1.1404      2.00000
    380       1.1578      2.00000
    381       1.1625      2.00000
    382       1.1768      2.00000
    383       1.1814      2.00000
    384       1.1964      2.00000
    385       1.2036      2.00000
    386       1.2153      2.00000
    387       1.2156      2.00000
    388       1.2358      2.00000
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    395       1.3182      2.00000
    396       1.3239      2.00000
    397       1.3383      2.00000
    398       1.3444      2.00000
    399       1.3467      2.00000
    400       1.3514      2.00000
    401       1.3775      2.00000
    402       1.3993      2.00000
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    405       1.4374      2.00000
    406       1.4408      2.00000
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    415       1.5566      2.00000
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    433       7.6914      0.00000
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    445       8.5718      0.00000
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    448       8.6650      0.00000
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    450       8.7390      0.00000
    451       8.7741      0.00000
    452       8.7807      0.00000
    453       8.8081      0.00000
    454       8.8344      0.00000
    455       8.8596      0.00000
    456       8.8777      0.00000
    457       8.8978      0.00000
    458       8.9086      0.00000
    459       8.9230      0.00000
    460       8.9467      0.00000
    461       8.9511      0.00000
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    465       9.0164      0.00000
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    521       9.8395      0.00000
    522       9.8615      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0503      2.00000
      2     -36.0424      2.00000
      3     -36.0333      2.00000
      4     -36.0257      2.00000
      5     -36.0031      2.00000
      6     -35.9898      2.00000
      7     -35.9890      2.00000
      8     -35.9749      2.00000
      9     -35.9589      2.00000
     10     -35.9571      2.00000
     11     -35.9364      2.00000
     12     -35.9251      2.00000
     13     -35.9221      2.00000
     14     -35.8574      2.00000
     15     -35.7856      2.00000
     16     -35.7689      2.00000
     17     -35.7611      2.00000
     18     -35.7439      2.00000
     19     -35.7394      2.00000
     20     -35.7356      2.00000
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    390       1.2558      2.00000
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    392       1.2742      2.00000
    393       1.2845      2.00000
    394       1.2982      2.00000
    395       1.3160      2.00000
    396       1.3287      2.00000
    397       1.3442      2.00000
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    400       1.3635      2.00000
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    411       1.5031      2.00000
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    413       1.5379      2.00000
    414       1.5488      2.00000
    415       1.5537      2.00000
    416       1.5639      2.00000
    417       1.5776      2.00000
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    419       1.5950      2.00000
    420       1.6100      2.00000
    421       1.6116      2.00000
    422       1.6260      2.00000
    423       1.6370      2.00000
    424       1.6527      2.00000
    425       1.6750      2.00000
    426       1.7306      2.00000
    427       1.7580      2.00000
    428       1.7715      2.00000
    429       1.7954      2.00000
    430       1.8017      2.00000
    431       1.8098      2.00000
    432       1.8203      2.00000
    433       7.6888      0.00000
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    463       8.9914      0.00000
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    466       9.0551      0.00000
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    470       9.1332      0.00000
    471       9.1452      0.00000
    472       9.1545      0.00000
    473       9.1777      0.00000
    474       9.1854      0.00000
    475       9.2052      0.00000
    476       9.2344      0.00000
    477       9.2387      0.00000
    478       9.2523      0.00000
    479       9.2555      0.00000
    480       9.2783      0.00000
    481       9.3067      0.00000
    482       9.3243      0.00000
    483       9.3272      0.00000
    484       9.3364      0.00000
    485       9.3386      0.00000
    486       9.3515      0.00000
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    511       9.6766      0.00000
    512       9.6853      0.00000
    513       9.7147      0.00000
    514       9.7289      0.00000
    515       9.7357      0.00000
    516       9.7570      0.00000
    517       9.7617      0.00000
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    520       9.8196      0.00000
    521       9.8396      0.00000
    522       9.8747      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.12176-16858.58467-15889.26929    27.30765    45.85428   -32.14322
  Hartree  5633.38164  5602.67037  6049.40822    13.08485    26.80233    -5.51881
  E(xc)   -4053.01247 -4053.26464 -4048.67110     0.09865     0.02391    -0.24721
  Local   -2090.15876 -2010.49716 -3349.93584   -38.75560   -72.37141    23.44661
  n-local -2179.81862 -2181.06233 -2195.74353    -0.16391     0.59655     1.00689
  augment  1163.47683  1164.39328  1164.61890    -0.03065    -0.10053     0.81957
  Kinetic 15117.75663 15134.01031 15064.84955    -0.85117    -1.00967    12.15153
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.53541   -43.37373   -45.78198     0.68983    -0.20454    -0.48463
  in kB     -46.48359   -42.41400   -44.76896     0.67457    -0.20001    -0.47391
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.551E+01 0.102E+03   -.116E+03 0.278E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   -.909E-05 0.125E-04 0.438E-03
   0.812E+02 -.286E+01 0.951E+02   -.976E+02 0.137E+02 -.122E+03   0.165E+02 -.109E+02 0.270E+02   -.117E-03 0.663E-04 0.786E-03
   0.930E+02 0.496E+01 0.107E+03   -.111E+03 0.416E+01 -.134E+03   0.178E+02 -.912E+01 0.268E+02   0.103E-04 0.170E-04 -.121E-02
   -.801E+02 0.429E+01 -.108E+03   0.982E+02 -.134E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   0.101E-03 -.435E-04 0.589E-03
   -.857E+02 0.223E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.954E-04 0.820E-04 -.104E-02
   -.896E+02 -.236E+00 -.997E+02   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.411E-04 -.869E-04 0.404E-03
   -.521E+02 0.789E+02 0.102E+03   0.527E+02 -.984E+02 -.129E+03   -.617E+00 0.196E+02 0.270E+02   0.315E-04 0.497E-04 0.363E-03
   -.401E+02 0.702E+02 0.908E+02   0.387E+02 -.887E+02 -.119E+03   0.136E+01 0.185E+02 0.281E+02   0.162E-03 0.582E-04 0.806E-03
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   0.324E+02 -.297E+02 0.446E+01   -.313E+02 0.300E+02 -.435E+01   -.106E+01 -.356E+00 -.127E+00   -.205E-03 0.523E-04 -.627E-04
   0.313E+02 -.267E+02 -.832E+01   -.300E+02 0.272E+02 0.826E+01   -.135E+01 -.520E+00 0.736E-01   0.209E-03 -.293E-03 0.739E-03
   0.305E+02 -.295E+02 0.519E+01   -.294E+02 0.301E+02 -.500E+01   -.108E+01 -.597E+00 -.193E+00   0.175E-03 -.924E-04 -.768E-03
   -.278E+02 0.318E+02 -.269E+01   0.267E+02 -.325E+02 0.284E+01   0.109E+01 0.713E+00 -.158E+00   -.755E-04 -.432E-05 0.644E-03
   -.300E+02 0.269E+02 0.432E+01   0.288E+02 -.275E+02 -.420E+01   0.122E+01 0.501E+00 -.126E+00   -.243E-03 -.496E-04 -.523E-03
   -.310E+02 0.287E+02 0.297E+01   0.298E+02 -.292E+02 -.287E+01   0.124E+01 0.560E+00 -.932E-01   0.262E-03 -.626E-04 0.353E-03
   0.358E+02 0.537E+00 -.485E+02   -.415E+02 -.107E+01 0.537E+02   0.568E+01 0.536E+00 -.516E+01   0.939E-04 -.159E-05 0.510E-04
   0.536E+00 0.277E+00 -.710E+02   -.602E+00 -.311E+00 0.789E+02   0.644E-01 0.335E-01 -.789E+01   0.222E-04 0.107E-04 -.319E-03
   0.885E+00 0.433E-01 -.754E+02   -.983E+00 -.426E-01 0.832E+02   0.976E-01 -.675E-03 -.786E+01   -.389E-05 -.656E-05 0.144E-03
   0.237E+01 0.181E+00 -.724E+02   -.277E+01 -.231E+00 0.802E+02   0.399E+00 0.489E-01 -.779E+01   0.432E-04 0.538E-06 0.214E-04
   -.100E+02 -.120E+01 0.638E+02   0.112E+02 0.133E+01 -.714E+02   -.121E+01 -.127E+00 0.763E+01   0.313E-04 0.363E-05 0.115E-03
   0.227E+00 0.101E+00 -.748E+02   -.256E+00 -.112E+00 0.827E+02   0.268E-01 0.111E-01 -.786E+01   0.334E-05 0.745E-06 -.129E-03
 -----------------------------------------------------------------------------------------------
   0.158E+02 0.375E-01 -.900E+02   -.324E-13 0.450E-12 0.142E-13   -.158E+02 -.459E-01 0.901E+02   -.727E-03 0.843E-03 0.404E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75592      0.63224      0.49459         0.000089      0.001380     -0.002782
      2.91078      0.73712      7.34870        -0.001846     -0.004596     -0.003312
      2.82543      0.66761     14.28154        -0.001743     -0.000909      0.002858
      2.06309      7.63545      6.32518         0.002242      0.001169     -0.001192
      1.86036      7.53406     13.32610         0.004139      0.002768     -0.000161
      1.90612      7.56151     20.21418        -0.001520      0.000990     -0.003589
      7.53888      2.14322      0.44241         0.001834      0.003115      0.000415
      7.46265      2.21346      7.30726        -0.001397     -0.002677     -0.007778
      7.53882      2.13646     14.26568        -0.002553      0.002716      0.005120
     -2.70072      6.10388      6.42236        -0.000247     -0.000354     -0.003798
     -2.64860      6.06880     13.33853         0.000548      0.002931      0.004787
     -2.69720      6.10850     20.22826         0.000706     -0.001706     -0.002006
      3.95646      5.44688      0.42080        -0.001521     -0.001824     -0.004417
      3.95938      5.33184      7.29728         0.008141      0.000005     -0.007250
      3.95407      5.45376     14.25872        -0.001262     -0.002157      0.002973
      0.83646      2.88681      6.43014        -0.002388     -0.002604     -0.001585
      0.83159      2.94769     13.35012        -0.001074     -0.000184      0.001019
      0.81377      2.87359     20.23645         0.000007      0.001913     -0.003254
      1.82505      7.52830      3.83453        -0.005203     -0.000281     -0.000212
      1.95111      7.59437     10.82598        -0.001781     -0.003426     -0.004465
      1.90581      7.57314     17.71192         0.001705     -0.001787     -0.002505
      2.95142      0.73087      2.99459         0.008429     -0.002823     -0.004450
      2.90334      0.71589      9.85414         0.004981     -0.000827     -0.008644
      2.92033      0.72594     16.78274        -0.000431     -0.000638      0.003360
     -2.81406      6.21478      3.92536         0.001195     -0.003638      0.007557
     -2.80109      6.19191     10.84603         0.000157     -0.001360      0.002019
     -2.76636      6.17050     17.72621        -0.000926     -0.000153      0.001493
      7.46201      2.14943      2.94136         0.001231     -0.005233      0.004231
      7.60585      2.07057      9.80740        -0.001594     -0.000634     -0.003215
      7.49197      2.13189     16.76825         0.001002     -0.001798      0.002106
      0.85264      2.76487      3.93099         0.001401      0.000530      0.002262
      0.84557      2.74194     10.85894         0.001084      0.000318      0.003328
      0.83726      2.78460     17.73522         0.002727     -0.003385     -0.000100
      3.94852      5.35761      2.91762         0.007396      0.004077      0.005697
      3.93995      5.55561      9.79138        -0.002396      0.000470     -0.003222
      3.95120      5.41702     16.76188         0.000418      0.000491     -0.001203
     -0.83821      4.03262      1.72030        -0.004141     -0.003425      0.001175
     -0.84293      4.04106      8.61403        -0.001242     -0.001644     -0.001665
     -0.84675      4.03348     15.53408         0.000251     -0.001428      0.002036
      5.63937      4.24170      5.12751        -0.007500     -0.005746     -0.001376
      5.62043      4.24415     12.05135         0.005113      0.001895      0.001062
      5.62942      4.24263     18.95189         0.001232     -0.000263      0.001015
      1.71357      5.50479      1.66113         0.004176     -0.001316     -0.000565
      1.71527      5.54288      8.54366        -0.001548      0.001995     -0.000912
      1.71324      5.51478     15.50626        -0.001957      0.001271     -0.001570
      3.08833      2.79129      5.17473         0.003847     -0.000423      0.002409
      3.07483      2.74271     12.09996        -0.002593      0.003002      0.000901
      3.06430      2.73470     18.99553         0.000978      0.001044     -0.000157
     -0.85971      6.98955      1.71181         0.000276      0.002834     -0.001837
     -0.87529      6.99019      8.59646         0.000655     -0.003319      0.000663
     -0.85024      6.99154     15.52338         0.000829     -0.000438      0.001607
      5.67447      1.29328      5.11863         0.000859      0.000898     -0.001621
      5.65765      1.28161     12.07126         0.001553     -0.002941      0.000060
      5.64390      1.28100     18.96823         0.001703     -0.001400      0.001227
      5.00313      1.03558      1.59400         0.006637      0.004170     -0.000934
      5.06703      1.00530      8.60607         0.002003      0.002271     -0.001955
      5.02600      1.03408     15.46511        -0.004701     -0.001844      0.000364
     -0.21881      7.26665      5.25541        -0.001511      0.000953      0.004172
     -0.25124      7.24986     12.00817         0.005484      0.001273      0.001044
     -0.24997      7.24434     18.96899        -0.000651      0.000229     -0.000193
      6.15168      3.85601      1.66324         0.002326     -0.001768      0.002324
      6.15430      3.82539      8.70766         0.000988     -0.001867     -0.000752
      6.14928      3.83234     15.50790        -0.001686      0.002252     -0.000670
     -1.36146      4.48766      5.05617        -0.000242     -0.000382      0.003494
     -1.37067      4.42379     11.95300         0.004727     -0.001601      0.000066
     -1.36716      4.44033     18.91624        -0.000618      0.001267     -0.003882
      3.14820      3.37929      1.62069         0.001071     -0.001541      0.000570
      3.15469      3.41739      8.69130        -0.001785      0.006881     -0.003367
      3.16713      3.40250     15.49206        -0.001444      0.001696      0.001758
      1.60033      4.86961      5.10678         0.001944      0.001853      0.000848
      1.64400      4.86931     11.96938        -0.000677     -0.000302     -0.000156
      1.62266      4.85833     18.93715         0.001853      0.000069     -0.000197
      4.75018      8.26781      1.96801         0.000245      0.000277     -0.007154
      0.05705      0.00119      8.32846        -0.011275      0.000245     -0.000110
      0.00457     -0.00062     15.73411        -0.001412      0.000268      0.001800
      4.67875      8.26541      5.28126        -0.005737     -0.000654      0.005403
      0.00855      0.00202     12.43436        -0.002277     -0.000584      0.008072
      4.77363      8.27099     19.19188         0.001843     -0.000143      0.000900
      1.17582      2.05985      1.69468        -0.000183      0.002734      0.001369
      1.20394      2.06208      8.64036        -0.001842      0.000241     -0.002187
      1.20325      2.07821     15.50848         0.001301      0.000333      0.000804
      3.60973      6.05782      5.07763         0.002786      0.003645      0.005251
      3.60454      6.23052     12.03932        -0.000418     -0.001592     -0.000263
      3.57709      6.19882     18.94284         0.001468     -0.001044      0.000972
      7.14622      0.01159      1.66565         0.001518      0.000021     -0.000170
      2.45735      8.26282      8.61076         0.002768      0.001868     -0.000841
      2.38009      8.27126     15.49745        -0.002938      0.000596     -0.004227
      2.34736      0.00878      5.18012        -0.000609     -0.003743     -0.001137
     -2.40775      8.27191     12.05645         0.000628     -0.000896     -0.002621
      2.39123      0.00352     18.96706        -0.000145     -0.000437      0.000709
     -3.58864      6.22189      1.67560         0.001136     -0.003224     -0.001840
     -3.57947      6.20323      8.62564        -0.001466     -0.000130      0.000414
     -3.57022      6.19551     15.49960         0.001100      0.000377      0.000248
     -1.20801      2.15840      5.10543         0.002561     -0.004579      0.005141
     -1.16821      2.04761     12.05017        -0.002347      0.001188     -0.001410
     -1.19631      2.07593     18.95387         0.002332      0.001956      0.000469
     -0.03474      5.48107      6.87686        -0.002494     -0.002939      0.003998
     -0.00516      5.49847     13.77394        -0.000426      0.002042     -0.002369
     -0.01539      5.49672     20.69587        -0.001312     -0.002798      0.004098
      4.81004      2.76505      6.88202         0.000358      0.000939      0.001361
      4.79793      2.77412     13.77458         0.000505      0.000745     -0.000743
      4.80266      2.78667     20.66178         0.003005      0.000911      0.001242
      4.76689      2.72878      3.40275        -0.001022      0.000482      0.001149
      4.75907      2.71073     10.36321        -0.001445     -0.001081     -0.001552
      4.76686      2.74170     17.23907        -0.001192     -0.000912     -0.001562
      0.05076      5.58976      3.39845        -0.000371      0.004103      0.001551
      0.02476      5.54144     10.29148         0.000032      0.000213      0.000649
      0.01758      5.53060     17.21768        -0.001031     -0.000225     -0.001416
      3.65801      0.24638      1.69746        -0.008293     -0.004812      0.011774
      3.69658      0.25398      8.59845        -0.006053      0.002200      0.005007
      3.67529      0.24805     15.51198         0.003841      0.003684     -0.003636
      1.13712      8.03494      5.13498         0.002931      0.000419     -0.002450
      1.10714      8.01966     12.06023        -0.008866      0.000727      0.002868
      1.10520      8.02184     18.96736         0.003333      0.003046      0.007977
      7.50059      3.06964      1.69089         0.003853      0.008928     -0.006687
      7.51115      3.05590      8.61087         0.000091      0.006515      0.009845
      7.50495      3.05456     15.51975         0.004951     -0.003834     -0.003553
     -2.72896      5.24122      5.13190         0.013494      0.014549     -0.006693
     -2.71731      5.20954     12.04721        -0.011227      0.000437     -0.008212
     -2.72060      5.22103     18.95464         0.002560      0.000718      0.002930
      3.15478      4.93981      1.65083        -0.006164     -0.000887     -0.010232
      3.16015      4.97534      8.58065        -0.004360     -0.008845      0.014831
      3.16172      4.96569     15.50389         0.006428     -0.000009     -0.002811
      1.62799      3.30651      5.16265        -0.004422      0.001800     -0.002286
      1.63298      3.31111     12.07056         0.001062     -0.004214     -0.003238
      1.61849      3.29603     18.97711         0.000641     -0.002846      0.005738
      3.95371      8.19689      5.94194        -0.000077     -0.000822     -0.007035
      0.00015     -0.00219     13.41270        -0.001311      0.000262     -0.006020
      4.76102      8.27096     20.16998        -0.000311      0.000070      0.004852
      4.69892      8.26151      2.94860        -0.000019     -0.000888      0.004705
      0.20869      0.01723      7.35833        -0.010295      0.001453     -0.007624
     -4.77523      8.27034     16.71258        -0.003188      0.000061     -0.001120
 -----------------------------------------------------------------------------------
    total drift:                                0.008302     -0.007534      0.005409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61411682 eV

  energy  without entropy=     -934.61411682  energy(sigma->0) =     -934.61411682
 
 d Force = 0.5234843E-04[-0.546E-05, 0.110E-03]  d Energy = 0.5244184E-04-0.934E-07
 d Force =-0.1266742E+00[-0.127E+00,-0.126E+00]  d Ewald  =-0.1266742E+00 0.323E-07


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.53541      0.68983     -0.48463
      0.68983    -43.37373     -0.20454
     -0.48463     -0.20454    -45.78198
  FORCES: max atom, RMS     0.020942    0.006017
  FORCE total and by dimension    0.069126    0.014831
  Stress total and by dimension   78.983480   47.535407


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


    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   :      61350.95 KBytes
  max/ min on nodes  :       5747.55       4788.05

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   10.13: real time   10.18


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.6017843E-05  (-0.2313888E-02)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8610244 magnetization 

 Broyden mixing:
  rms(total) = 0.33378E-02    rms(broyden)= 0.33175E-02
  rms(prec ) = 0.34026E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.54022033
  -Hartree energ DENC   =    -17285.45198999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60912565
  PAW double counting   =    101746.00782015  -101742.27405778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.61219099
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61411090 eV

  energy without entropy =     -934.61411090  energy(sigma->0) =     -934.61411090


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




----------------------------------------- Iteration   25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.42
  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    1.35: real time    1.35

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5529761E-04  (-0.6416493E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8610635 magnetization 

 Broyden mixing:
  rms(total) = 0.14464E-02    rms(broyden)= 0.14411E-02
  rms(prec ) = 0.15120E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9710
  0.9710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.54022033
  -Hartree energ DENC   =    -17285.43340262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60777136
  PAW double counting   =    101744.91682829  -101741.18321826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.62932703
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61416620 eV

  energy without entropy =     -934.61416620  energy(sigma->0) =     -934.61416620


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




----------------------------------------- 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    0.87: 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  :  4851
 total energy-change (2. order) : 0.4575471E-05  (-0.1909809E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8610247 magnetization 

 Broyden mixing:
  rms(total) = 0.89081E-03    rms(broyden)= 0.89013E-03
  rms(prec ) = 0.93507E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6195
  1.0428  2.1961

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.54022033
  -Hartree energ DENC   =    -17285.43601105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60793813
  PAW double counting   =    101744.68475731  -101740.95093929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.62708878
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61416162 eV

  energy without entropy =     -934.61416162  energy(sigma->0) =     -934.61416162


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




----------------------------------------- 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    0.66: real time    0.66
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  3686
 total energy-change (2. order) : 0.9619689E-06  (-0.1157157E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609578 magnetization 

 Broyden mixing:
  rms(total) = 0.29127E-03    rms(broyden)= 0.29087E-03
  rms(prec ) = 0.30845E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3512
  2.1728  0.9404  0.9404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.54022033
  -Hartree energ DENC   =    -17285.43776448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60804424
  PAW double counting   =    101744.32699323  -101740.59266146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.62595425
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61416066 eV

  energy without entropy =     -934.61416066  energy(sigma->0) =     -934.61416066


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




----------------------------------------- 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    0.45: 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    0.95

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.2797460E-06  (-0.6131328E-07)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609578 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.54022033
  -Hartree energ DENC   =    -17285.43580339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60790247
  PAW double counting   =    101744.28117407  -101740.54675579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.62785980
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61416038 eV

  energy without entropy =     -934.61416038  energy(sigma->0) =     -934.61416038


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




 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 -71.4950       2 -71.4870       3 -71.4743       4 -71.5829       5 -71.4644
       6 -71.4778       7 -71.5201       8 -71.4717       9 -71.4843      10 -71.5394
      11 -71.4567      12 -71.4693      13 -71.5342      14 -71.4783      15 -71.4841
      16 -71.5196      17 -71.4787      18 -71.4680      19 -71.5001      20 -71.5095
      21 -71.5154      22 -71.4824      23 -71.4959      24 -71.4595      25 -71.5699
      26 -71.4982      27 -71.4968      28 -71.5095      29 -71.5024      30 -71.4657
      31 -71.5438      32 -71.5022      33 -71.4881      34 -71.5421      35 -71.4747
      36 -71.4573      37 -71.7144      38 -71.7378      39 -71.6918      40 -71.7827
      41 -71.7164      42 -71.7264      43 -71.7382      44 -71.7340      45 -71.6921
      46 -71.7498      47 -71.7299      48 -71.7227      49 -71.7321      50 -71.7296
      51 -71.6907      52 -71.6874      53 -71.7426      54 -71.7274      55 -71.7142
      56 -71.7015      57 -71.6860      58 -71.6903      59 -71.6970      60 -71.7078
      61 -71.7049      62 -71.6988      63 -71.6899      64 -71.8131      65 -71.6856
      66 -71.7036      67 -71.7054      68 -71.6922      69 -71.6869      70 -71.7741
      71 -71.6981      72 -71.7001      73 -71.1033      74 -71.0118      75 -71.1925
      76 -71.2632      77 -71.0818      78 -71.2034      79 -44.6210      80 -44.5765
      81 -44.6012      82 -44.7285      83 -44.6104      84 -44.5976      85 -44.5994
      86 -44.6655      87 -44.6105      88 -44.8470      89 -44.5998      90 -44.6159
      91 -44.6386      92 -44.5527      93 -44.6013      94 -44.6367      95 -44.6040
      96 -44.5990      97 -44.8596      98 -44.9341      99 -44.9132     100 -44.9383
     101 -44.8019     102 -44.8021     103 -44.9250     104 -44.8690     105 -44.8885
     106 -44.8405     107 -44.8621     108 -44.8170     109 -86.5560     110 -86.5524
     111 -86.5244     112 -86.5719     113 -86.5484     114 -86.5530     115 -86.5551
     116 -86.5497     117 -86.5290     118 -86.6188     119 -86.5371     120 -86.5450
     121 -86.5717     122 -86.5437     123 -86.5261     124 -86.5883     125 -86.5470
     126 -86.5435     127 -36.0927     128 -35.7477     129 -35.9420     130 -35.6706
     131 -35.6310     132 -35.9170
 
 
 
 E-fermi :   2.0606     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0498      2.00000
      2     -36.0418      2.00000
      3     -36.0331      2.00000
      4     -36.0262      2.00000
      5     -36.0033      2.00000
      6     -35.9894      2.00000
      7     -35.9892      2.00000
      8     -35.9746      2.00000
      9     -35.9590      2.00000
     10     -35.9571      2.00000
     11     -35.9363      2.00000
     12     -35.9253      2.00000
     13     -35.9223      2.00000
     14     -35.8575      2.00000
     15     -35.7850      2.00000
     16     -35.7688      2.00000
     17     -35.7611      2.00000
     18     -35.7443      2.00000
     19     -35.7398      2.00000
     20     -35.7355      2.00000
     21     -35.7322      2.00000
     22     -35.7273      2.00000
     23     -35.7266      2.00000
     24     -35.7261      2.00000
     25     -35.7251      2.00000
     26     -35.7244      2.00000
     27     -35.7230      2.00000
     28     -35.7219      2.00000
     29     -35.7020      2.00000
     30     -35.6796      2.00000
     31     -18.3418      2.00000
     32     -18.3084      2.00000
     33     -18.3059      2.00000
     34     -18.2952      2.00000
     35     -18.2708      2.00000
     36     -18.2590      2.00000
     37     -18.2540      2.00000
     38     -18.2501      2.00000
     39     -18.2430      2.00000
     40     -18.2247      2.00000
     41     -18.2188      2.00000
     42     -18.1781      2.00000
     43     -18.1681      2.00000
     44     -18.1590      2.00000
     45     -18.1547      2.00000
     46     -18.1421      2.00000
     47     -18.0724      2.00000
     48     -18.0646      2.00000
     49     -17.5662      2.00000
     50     -17.4493      2.00000
     51     -17.4475      2.00000
     52     -17.3315      2.00000
     53     -17.2915      2.00000
     54     -17.2720      2.00000
     55     -17.2557      2.00000
     56     -17.2515      2.00000
     57     -17.2379      2.00000
     58     -17.2330      2.00000
     59     -17.2246      2.00000
     60     -17.2239      2.00000
     61     -17.2189      2.00000
     62     -17.2018      2.00000
     63     -17.1918      2.00000
     64     -17.1836      2.00000
     65     -17.1818      2.00000
     66     -17.1629      2.00000
     67     -17.1597      2.00000
     68     -17.1524      2.00000
     69     -17.1315      2.00000
     70     -17.1242      2.00000
     71     -17.1154      2.00000
     72     -17.1106      2.00000
     73     -17.0974      2.00000
     74     -17.0902      2.00000
     75     -17.0836      2.00000
     76     -17.0801      2.00000
     77     -17.0760      2.00000
     78     -17.0732      2.00000
     79     -17.0661      2.00000
     80     -17.0563      2.00000
     81     -17.0553      2.00000
     82     -17.0511      2.00000
     83     -17.0432      2.00000
     84     -17.0399      2.00000
     85     -17.0368      2.00000
     86     -17.0330      2.00000
     87     -17.0254      2.00000
     88     -17.0056      2.00000
     89     -16.9967      2.00000
     90     -16.9839      2.00000
     91     -16.9763      2.00000
     92     -16.9637      2.00000
     93     -16.9609      2.00000
     94     -16.9541      2.00000
     95     -16.9366      2.00000
     96     -16.9149      2.00000
     97     -16.9003      2.00000
     98     -16.8973      2.00000
     99     -16.8943      2.00000
    100     -16.8908      2.00000
    101     -16.8884      2.00000
    102     -16.8852      2.00000
    103     -16.8780      2.00000
    104     -16.8752      2.00000
    105     -16.8707      2.00000
    106     -16.8694      2.00000
    107     -16.8652      2.00000
    108     -16.8585      2.00000
    109     -16.8564      2.00000
    110     -16.8521      2.00000
    111     -16.8466      2.00000
    112     -16.8377      2.00000
    113     -16.8357      2.00000
    114     -16.8328      2.00000
    115     -16.8233      2.00000
    116     -16.8088      2.00000
    117     -16.8015      2.00000
    118     -16.7968      2.00000
    119     -16.7926      2.00000
    120     -16.7834      2.00000
    121     -16.7737      2.00000
    122     -16.7435      2.00000
    123     -16.7306      2.00000
    124     -16.7060      2.00000
    125     -16.6964      2.00000
    126     -16.6925      2.00000
    127     -16.6866      2.00000
    128     -16.6832      2.00000
    129     -16.6821      2.00000
    130     -16.6738      2.00000
    131     -16.6428      2.00000
    132     -16.6422      2.00000
    133     -16.6366      2.00000
    134     -16.6268      2.00000
    135     -16.6105      2.00000
    136     -16.6027      2.00000
    137     -16.5982      2.00000
    138     -16.5952      2.00000
    139     -15.5906      2.00000
    140     -15.4563      2.00000
    141     -15.4452      2.00000
    142     -15.4391      2.00000
    143     -15.4235      2.00000
    144     -15.3938      2.00000
    145     -15.3842      2.00000
    146     -15.3811      2.00000
    147     -15.3762      2.00000
    148     -15.3720      2.00000
    149     -15.3628      2.00000
    150     -15.3460      2.00000
    151     -15.3256      2.00000
    152     -15.3237      2.00000
    153     -15.3134      2.00000
    154     -15.3062      2.00000
    155     -15.2766      2.00000
    156     -15.2542      2.00000
    157     -15.2438      2.00000
    158     -15.2331      2.00000
    159     -15.2306      2.00000
    160     -15.2260      2.00000
    161     -15.2071      2.00000
    162     -15.2063      2.00000
    163     -15.2017      2.00000
    164     -15.1969      2.00000
    165     -15.1892      2.00000
    166     -15.1857      2.00000
    167     -15.1850      2.00000
    168     -15.1757      2.00000
    169     -15.1716      2.00000
    170     -15.1693      2.00000
    171     -15.1644      2.00000
    172     -15.1564      2.00000
    173     -15.1454      2.00000
    174     -15.1420      2.00000
    175     -15.1299      2.00000
    176     -15.1013      2.00000
    177     -15.0962      2.00000
    178     -15.0918      2.00000
    179     -15.0889      2.00000
    180     -15.0852      2.00000
    181     -15.0810      2.00000
    182     -15.0576      2.00000
    183     -15.0551      2.00000
    184     -15.0492      2.00000
    185     -15.0429      2.00000
    186     -15.0375      2.00000
    187     -15.0326      2.00000
    188     -15.0144      2.00000
    189     -15.0093      2.00000
    190     -14.9562      2.00000
    191     -14.9488      2.00000
    192     -14.9348      2.00000
    193     -14.9049      2.00000
    194     -14.8034      2.00000
    195     -14.7509      2.00000
    196     -14.6586      2.00000
    197     -14.6496      2.00000
    198     -14.5301      2.00000
    199      -5.3332      2.00000
    200      -5.1884      2.00000
    201      -5.1788      2.00000
    202      -5.0071      2.00000
    203      -5.0048      2.00000
    204      -4.9395      2.00000
    205      -4.9311      2.00000
    206      -4.9230      2.00000
    207      -4.9122      2.00000
    208      -4.9056      2.00000
    209      -4.8962      2.00000
    210      -4.8593      2.00000
    211      -4.8480      2.00000
    212      -4.8304      2.00000
    213      -4.8288      2.00000
    214      -4.8252      2.00000
    215      -4.8131      2.00000
    216      -4.8093      2.00000
    217      -3.2025      2.00000
    218      -3.1360      2.00000
    219      -3.0853      2.00000
    220      -3.0738      2.00000
    221      -3.0388      2.00000
    222      -3.0274      2.00000
    223      -3.0256      2.00000
    224      -3.0185      2.00000
    225      -3.0105      2.00000
    226      -2.9972      2.00000
    227      -2.9923      2.00000
    228      -2.9873      2.00000
    229      -2.9812      2.00000
    230      -2.9771      2.00000
    231      -2.9604      2.00000
    232      -2.9337      2.00000
    233      -2.9286      2.00000
    234      -2.9255      2.00000
    235      -2.8713      2.00000
    236      -2.8582      2.00000
    237      -2.7996      2.00000
    238      -2.7852      2.00000
    239      -2.7769      2.00000
    240      -2.7555      2.00000
    241      -2.7503      2.00000
    242      -2.7229      2.00000
    243      -2.7029      2.00000
    244      -2.6576      2.00000
    245      -2.6543      2.00000
    246      -2.6429      2.00000
    247      -2.6400      2.00000
    248      -2.6272      2.00000
    249      -2.6062      2.00000
    250      -2.6013      2.00000
    251      -2.5762      2.00000
    252      -2.5672      2.00000
    253      -2.5556      2.00000
    254      -2.5494      2.00000
    255      -2.5447      2.00000
    256      -2.5435      2.00000
    257      -2.4974      2.00000
    258      -2.4809      2.00000
    259      -2.4793      2.00000
    260      -2.4724      2.00000
    261      -2.4628      2.00000
    262      -2.4576      2.00000
    263      -2.4400      2.00000
    264      -2.4346      2.00000
    265      -2.4330      2.00000
    266      -2.4222      2.00000
    267      -2.4082      2.00000
    268      -2.4071      2.00000
    269      -2.3832      2.00000
    270      -2.3579      2.00000
    271      -2.3397      2.00000
    272      -2.2973      2.00000
    273      -2.2733      2.00000
    274      -2.0902      2.00000
    275      -2.0031      2.00000
    276      -1.7894      2.00000
    277      -1.1181      2.00000
    278      -1.1007      2.00000
    279      -1.0679      2.00000
    280      -1.0568      2.00000
    281      -1.0507      2.00000
    282      -1.0215      2.00000
    283      -0.8960      2.00000
    284      -0.8747      2.00000
    285      -0.8694      2.00000
    286      -0.8628      2.00000
    287      -0.7951      2.00000
    288      -0.7898      2.00000
    289      -0.7497      2.00000
    290      -0.7429      2.00000
    291      -0.7203      2.00000
    292      -0.6970      2.00000
    293      -0.6911      2.00000
    294      -0.6874      2.00000
    295      -0.6809      2.00000
    296      -0.6627      2.00000
    297      -0.6527      2.00000
    298      -0.6175      2.00000
    299      -0.5376      2.00000
    300      -0.5224      2.00000
    301      -0.5170      2.00000
    302      -0.5125      2.00000
    303      -0.5008      2.00000
    304      -0.4956      2.00000
    305      -0.4889      2.00000
    306      -0.4710      2.00000
    307      -0.4664      2.00000
    308      -0.4649      2.00000
    309      -0.4627      2.00000
    310      -0.4486      2.00000
    311      -0.4314      2.00000
    312      -0.4072      2.00000
    313      -0.3998      2.00000
    314      -0.3922      2.00000
    315      -0.3792      2.00000
    316      -0.3642      2.00000
    317      -0.3491      2.00000
    318      -0.3450      2.00000
    319      -0.3404      2.00000
    320      -0.3305      2.00000
    321      -0.3169      2.00000
    322      -0.2978      2.00000
    323      -0.2874      2.00000
    324      -0.2784      2.00000
    325      -0.2668      2.00000
    326      -0.2659      2.00000
    327      -0.2546      2.00000
    328      -0.2444      2.00000
    329      -0.0673      2.00000
    330      -0.0594      2.00000
    331       0.0067      2.00000
    332       0.0171      2.00000
    333       0.0373      2.00000
    334       0.0383      2.00000
    335       0.0453      2.00000
    336       0.0485      2.00000
    337       0.0540      2.00000
    338       0.0835      2.00000
    339       0.0980      2.00000
    340       0.1114      2.00000
    341       0.1201      2.00000
    342       0.1357      2.00000
    343       0.1394      2.00000
    344       0.1756      2.00000
    345       0.1811      2.00000
    346       0.1853      2.00000
    347       0.1906      2.00000
    348       0.1992      2.00000
    349       0.2019      2.00000
    350       0.2065      2.00000
    351       0.2306      2.00000
    352       0.2439      2.00000
    353       0.2563      2.00000
    354       0.2625      2.00000
    355       0.2707      2.00000
    356       0.2801      2.00000
    357       0.2933      2.00000
    358       0.2969      2.00000
    359       0.3797      2.00000
    360       0.3961      2.00000
    361       0.4086      2.00000
    362       0.4104      2.00000
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    366       0.6818      2.00000
    367       0.8767      2.00000
    368       0.9280      2.00000
    369       0.9326      2.00000
    370       0.9423      2.00000
    371       0.9569      2.00000
    372       0.9683      2.00000
    373       0.9740      2.00000
    374       0.9993      2.00000
    375       1.0014      2.00000
    376       1.0158      2.00000
    377       1.0346      2.00000
    378       1.0429      2.00000
    379       1.0638      2.00000
    380       1.1251      2.00000
    381       1.1428      2.00000
    382       1.1890      2.00000
    383       1.1950      2.00000
    384       1.2040      2.00000
    385       1.2331      2.00000
    386       1.2385      2.00000
    387       1.2455      2.00000
    388       1.2489      2.00000
    389       1.2544      2.00000
    390       1.2619      2.00000
    391       1.2666      2.00000
    392       1.2713      2.00000
    393       1.2824      2.00000
    394       1.2869      2.00000
    395       1.3014      2.00000
    396       1.3074      2.00000
    397       1.3205      2.00000
    398       1.3271      2.00000
    399       1.3536      2.00000
    400       1.3717      2.00000
    401       1.3789      2.00000
    402       1.4065      2.00000
    403       1.4117      2.00000
    404       1.4246      2.00000
    405       1.4271      2.00000
    406       1.4383      2.00000
    407       1.4614      2.00000
    408       1.4776      2.00000
    409       1.4857      2.00000
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    411       1.5340      2.00000
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    414       1.5851      2.00000
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    429       1.7625      2.00000
    430       1.7838      2.00000
    431       1.8007      2.00000
    432       1.8064      2.00000
    433       7.1314      0.00000
    434       7.7434      0.00000
    435       7.7943      0.00000
    436       8.1718      0.00000
    437       8.4080      0.00000
    438       8.4500      0.00000
    439       8.4936      0.00000
    440       8.5047      0.00000
    441       8.5406      0.00000
    442       8.5508      0.00000
    443       8.5684      0.00000
    444       8.5849      0.00000
    445       8.5909      0.00000
    446       8.6177      0.00000
    447       8.6336      0.00000
    448       8.6621      0.00000
    449       8.6870      0.00000
    450       8.7021      0.00000
    451       8.7221      0.00000
    452       8.7289      0.00000
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    456       8.8216      0.00000
    457       8.8846      0.00000
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    459       8.9472      0.00000
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    462       9.0261      0.00000
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    521       9.8181      0.00000
    522       9.8745      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0498      2.00000
      2     -36.0418      2.00000
      3     -36.0331      2.00000
      4     -36.0262      2.00000
      5     -36.0032      2.00000
      6     -35.9894      2.00000
      7     -35.9892      2.00000
      8     -35.9746      2.00000
      9     -35.9590      2.00000
     10     -35.9571      2.00000
     11     -35.9363      2.00000
     12     -35.9253      2.00000
     13     -35.9223      2.00000
     14     -35.8575      2.00000
     15     -35.7850      2.00000
     16     -35.7688      2.00000
     17     -35.7611      2.00000
     18     -35.7443      2.00000
     19     -35.7398      2.00000
     20     -35.7355      2.00000
     21     -35.7322      2.00000
     22     -35.7273      2.00000
     23     -35.7266      2.00000
     24     -35.7261      2.00000
     25     -35.7250      2.00000
     26     -35.7244      2.00000
     27     -35.7230      2.00000
     28     -35.7219      2.00000
     29     -35.7020      2.00000
     30     -35.6796      2.00000
     31     -18.3419      2.00000
     32     -18.3075      2.00000
     33     -18.3038      2.00000
     34     -18.2920      2.00000
     35     -18.2867      2.00000
     36     -18.2762      2.00000
     37     -18.2707      2.00000
     38     -18.2539      2.00000
     39     -18.2288      2.00000
     40     -18.2211      2.00000
     41     -18.2179      2.00000
     42     -18.2053      2.00000
     43     -18.1668      2.00000
     44     -18.1604      2.00000
     45     -18.1314      2.00000
     46     -18.1247      2.00000
     47     -18.1161      2.00000
     48     -18.0281      2.00000
     49     -17.4200      2.00000
     50     -17.3984      2.00000
     51     -17.3720      2.00000
     52     -17.3642      2.00000
     53     -17.3493      2.00000
     54     -17.3456      2.00000
     55     -17.3102      2.00000
     56     -17.2506      2.00000
     57     -17.2390      2.00000
     58     -17.2282      2.00000
     59     -17.2214      2.00000
     60     -17.2204      2.00000
     61     -17.2150      2.00000
     62     -17.2031      2.00000
     63     -17.1930      2.00000
     64     -17.1888      2.00000
     65     -17.1722      2.00000
     66     -17.1664      2.00000
     67     -17.1547      2.00000
     68     -17.1507      2.00000
     69     -17.1433      2.00000
     70     -17.1356      2.00000
     71     -17.1270      2.00000
     72     -17.1219      2.00000
     73     -17.1183      2.00000
     74     -17.1122      2.00000
     75     -17.1012      2.00000
     76     -17.0957      2.00000
     77     -17.0845      2.00000
     78     -17.0726      2.00000
     79     -17.0605      2.00000
     80     -17.0503      2.00000
     81     -17.0488      2.00000
     82     -17.0470      2.00000
     83     -17.0430      2.00000
     84     -17.0368      2.00000
     85     -17.0285      2.00000
     86     -17.0182      2.00000
     87     -17.0004      2.00000
     88     -16.9966      2.00000
     89     -16.9896      2.00000
     90     -16.9832      2.00000
     91     -16.9767      2.00000
     92     -16.9647      2.00000
     93     -16.9532      2.00000
     94     -16.9400      2.00000
     95     -16.9330      2.00000
     96     -16.9281      2.00000
     97     -16.9147      2.00000
     98     -16.9062      2.00000
     99     -16.9012      2.00000
    100     -16.8947      2.00000
    101     -16.8921      2.00000
    102     -16.8891      2.00000
    103     -16.8796      2.00000
    104     -16.8786      2.00000
    105     -16.8698      2.00000
    106     -16.8681      2.00000
    107     -16.8601      2.00000
    108     -16.8567      2.00000
    109     -16.8501      2.00000
    110     -16.8438      2.00000
    111     -16.8404      2.00000
    112     -16.8375      2.00000
    113     -16.8334      2.00000
    114     -16.8234      2.00000
    115     -16.8137      2.00000
    116     -16.8091      2.00000
    117     -16.8021      2.00000
    118     -16.7948      2.00000
    119     -16.7940      2.00000
    120     -16.7814      2.00000
    121     -16.7767      2.00000
    122     -16.7569      2.00000
    123     -16.7407      2.00000
    124     -16.7293      2.00000
    125     -16.7214      2.00000
    126     -16.7056      2.00000
    127     -16.6945      2.00000
    128     -16.6726      2.00000
    129     -16.6586      2.00000
    130     -16.6506      2.00000
    131     -16.6416      2.00000
    132     -16.6368      2.00000
    133     -16.6250      2.00000
    134     -16.6207      2.00000
    135     -16.6165      2.00000
    136     -16.6103      2.00000
    137     -16.6011      2.00000
    138     -16.5985      2.00000
    139     -15.5226      2.00000
    140     -15.4880      2.00000
    141     -15.4399      2.00000
    142     -15.4281      2.00000
    143     -15.4266      2.00000
    144     -15.4202      2.00000
    145     -15.3934      2.00000
    146     -15.3852      2.00000
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    148     -15.3548      2.00000
    149     -15.3483      2.00000
    150     -15.3454      2.00000
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    152     -15.3311      2.00000
    153     -15.3192      2.00000
    154     -15.3151      2.00000
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    156     -15.3000      2.00000
    157     -15.2752      2.00000
    158     -15.2612      2.00000
    159     -15.2549      2.00000
    160     -15.2476      2.00000
    161     -15.2235      2.00000
    162     -15.2182      2.00000
    163     -15.2126      2.00000
    164     -15.2072      2.00000
    165     -15.2053      2.00000
    166     -15.1905      2.00000
    167     -15.1845      2.00000
    168     -15.1796      2.00000
    169     -15.1741      2.00000
    170     -15.1624      2.00000
    171     -15.1429      2.00000
    172     -15.1288      2.00000
    173     -15.1189      2.00000
    174     -15.1094      2.00000
    175     -15.1061      2.00000
    176     -15.0998      2.00000
    177     -15.0884      2.00000
    178     -15.0810      2.00000
    179     -15.0754      2.00000
    180     -15.0714      2.00000
    181     -15.0700      2.00000
    182     -15.0579      2.00000
    183     -15.0560      2.00000
    184     -15.0475      2.00000
    185     -15.0444      2.00000
    186     -15.0413      2.00000
    187     -15.0327      2.00000
    188     -15.0088      2.00000
    189     -14.9984      2.00000
    190     -14.9758      2.00000
    191     -14.9501      2.00000
    192     -14.9081      2.00000
    193     -14.8880      2.00000
    194     -14.7803      2.00000
    195     -14.7484      2.00000
    196     -14.6562      2.00000
    197     -14.6487      2.00000
    198     -14.5250      2.00000
    199      -5.1987      2.00000
    200      -5.1307      2.00000
    201      -5.0895      2.00000
    202      -5.0795      2.00000
    203      -5.0220      2.00000
    204      -5.0047      2.00000
    205      -4.9960      2.00000
    206      -4.9463      2.00000
    207      -4.9324      2.00000
    208      -4.9218      2.00000
    209      -4.9143      2.00000
    210      -4.9058      2.00000
    211      -4.8508      2.00000
    212      -4.8484      2.00000
    213      -4.8242      2.00000
    214      -4.7978      2.00000
    215      -4.7893      2.00000
    216      -4.7408      2.00000
    217      -3.3201      2.00000
    218      -3.2602      2.00000
    219      -3.2373      2.00000
    220      -3.2144      2.00000
    221      -3.2011      2.00000
    222      -3.1905      2.00000
    223      -3.1447      2.00000
    224      -3.0173      2.00000
    225      -3.0010      2.00000
    226      -2.9903      2.00000
    227      -2.9712      2.00000
    228      -2.9677      2.00000
    229      -2.9535      2.00000
    230      -2.9270      2.00000
    231      -2.9034      2.00000
    232      -2.8813      2.00000
    233      -2.8709      2.00000
    234      -2.8641      2.00000
    235      -2.8607      2.00000
    236      -2.8473      2.00000
    237      -2.8401      2.00000
    238      -2.8329      2.00000
    239      -2.8118      2.00000
    240      -2.8045      2.00000
    241      -2.8013      2.00000
    242      -2.7928      2.00000
    243      -2.7327      2.00000
    244      -2.6774      2.00000
    245      -2.6625      2.00000
    246      -2.6504      2.00000
    247      -2.6340      2.00000
    248      -2.6328      2.00000
    249      -2.6218      2.00000
    250      -2.6087      2.00000
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    255      -2.4917      2.00000
    256      -2.4756      2.00000
    257      -2.4641      2.00000
    258      -2.4585      2.00000
    259      -2.4471      2.00000
    260      -2.4385      2.00000
    261      -2.4336      2.00000
    262      -2.4200      2.00000
    263      -2.4080      2.00000
    264      -2.3886      2.00000
    265      -2.3644      2.00000
    266      -2.3566      2.00000
    267      -2.3427      2.00000
    268      -2.3359      2.00000
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    270      -2.3176      2.00000
    271      -2.2629      2.00000
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    274      -2.0741      2.00000
    275      -1.9628      2.00000
    276      -1.7769      2.00000
    277      -1.0595      2.00000
    278      -0.9977      2.00000
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    280      -0.9843      2.00000
    281      -0.9718      2.00000
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    284      -0.8524      2.00000
    285      -0.8390      2.00000
    286      -0.8293      2.00000
    287      -0.7984      2.00000
    288      -0.7947      2.00000
    289      -0.7878      2.00000
    290      -0.7795      2.00000
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    292      -0.6735      2.00000
    293      -0.6659      2.00000
    294      -0.6220      2.00000
    295      -0.6192      2.00000
    296      -0.5928      2.00000
    297      -0.5849      2.00000
    298      -0.5733      2.00000
    299      -0.5696      2.00000
    300      -0.5591      2.00000
    301      -0.5503      2.00000
    302      -0.5426      2.00000
    303      -0.5338      2.00000
    304      -0.4922      2.00000
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    310      -0.4575      2.00000
    311      -0.4436      2.00000
    312      -0.4265      2.00000
    313      -0.4182      2.00000
    314      -0.3989      2.00000
    315      -0.3935      2.00000
    316      -0.3573      2.00000
    317      -0.3502      2.00000
    318      -0.3338      2.00000
    319      -0.3261      2.00000
    320      -0.3197      2.00000
    321      -0.3113      2.00000
    322      -0.2883      2.00000
    323      -0.2797      2.00000
    324      -0.2569      2.00000
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    332      -0.0906      2.00000
    333      -0.0613      2.00000
    334      -0.0520      2.00000
    335      -0.0382      2.00000
    336      -0.0345      2.00000
    337       0.0303      2.00000
    338       0.0423      2.00000
    339       0.0725      2.00000
    340       0.0973      2.00000
    341       0.1003      2.00000
    342       0.1037      2.00000
    343       0.1441      2.00000
    344       0.1518      2.00000
    345       0.1629      2.00000
    346       0.1685      2.00000
    347       0.1729      2.00000
    348       0.1801      2.00000
    349       0.2124      2.00000
    350       0.2187      2.00000
    351       0.2282      2.00000
    352       0.2324      2.00000
    353       0.2751      2.00000
    354       0.3060      2.00000
    355       0.3150      2.00000
    356       0.3235      2.00000
    357       0.3383      2.00000
    358       0.4233      2.00000
    359       0.4276      2.00000
    360       0.4477      2.00000
    361       0.4751      2.00000
    362       0.4840      2.00000
    363       0.5000      2.00000
    364       0.5109      2.00000
    365       0.5214      2.00000
    366       0.5639      2.00000
    367       0.8650      2.00000
    368       0.8989      2.00000
    369       0.9071      2.00000
    370       0.9202      2.00000
    371       0.9419      2.00000
    372       0.9678      2.00000
    373       1.0250      2.00000
    374       1.0444      2.00000
    375       1.0642      2.00000
    376       1.0858      2.00000
    377       1.0891      2.00000
    378       1.0997      2.00000
    379       1.1404      2.00000
    380       1.1578      2.00000
    381       1.1625      2.00000
    382       1.1769      2.00000
    383       1.1813      2.00000
    384       1.1964      2.00000
    385       1.2036      2.00000
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    388       1.2357      2.00000
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    392       1.2814      2.00000
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    395       1.3181      2.00000
    396       1.3239      2.00000
    397       1.3382      2.00000
    398       1.3445      2.00000
    399       1.3467      2.00000
    400       1.3513      2.00000
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    402       1.3993      2.00000
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    411       1.5025      2.00000
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    522       9.8616      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0498      2.00000
      2     -36.0418      2.00000
      3     -36.0331      2.00000
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    429       1.7955      2.00000
    430       1.8017      2.00000
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    478       9.2522      0.00000
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    480       9.2783      0.00000
    481       9.3067      0.00000
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    511       9.6766      0.00000
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    514       9.7289      0.00000
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    516       9.7569      0.00000
    517       9.7617      0.00000
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    520       9.8196      0.00000
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    522       9.8747      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16798.07812-16858.41550-15889.51444    27.36455    45.96352   -32.06203
  Hartree  5633.39621  5602.76801  6049.26909    13.11761    26.86094    -5.51346
  E(xc)   -4053.01031 -4053.26224 -4048.66955     0.09873     0.02399    -0.24708
  Local   -2090.20509 -2010.76498 -3349.56072   -38.84345   -72.53122    23.37553
  n-local -2179.81735 -2181.06522 -2195.74432    -0.16390     0.59853     1.00802
  augment  1163.47449  1164.39309  1164.61782    -0.03067    -0.10135     0.81867
  Kinetic 15117.73448 15134.00946 15064.84650    -0.85138    -1.02025    12.13392
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.54457   -43.37626   -45.79451     0.69149    -0.20584    -0.48643
  in kB     -46.49255   -42.41648   -44.78121     0.67618    -0.20128    -0.47567
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.550E+01 0.102E+03   -.116E+03 0.279E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   0.108E-03 0.732E-04 0.113E-04
   0.811E+02 -.288E+01 0.951E+02   -.976E+02 0.137E+02 -.122E+03   0.165E+02 -.108E+02 0.270E+02   -.626E-03 -.549E-03 -.256E-03
   0.930E+02 0.493E+01 0.107E+03   -.111E+03 0.419E+01 -.134E+03   0.179E+02 -.912E+01 0.268E+02   -.773E-03 -.511E-03 0.317E-03
   -.801E+02 0.428E+01 -.108E+03   0.982E+02 -.134E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   0.560E-03 -.221E-03 0.113E-04
   -.857E+02 0.221E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.653E-04 0.447E-04 -.243E-03
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   0.339E+02 0.103E+02 0.392E+00   -.340E+02 -.883E+01 -.232E+00   0.164E+00 -.141E+01 -.167E+00   0.222E-03 0.171E-03 -.156E-03
   0.398E+02 0.131E+02 0.543E+01   -.396E+02 -.118E+02 -.519E+01   -.194E+00 -.133E+01 -.252E+00   -.184E-03 0.244E-03 -.238E-04
   0.397E+02 0.111E+02 0.410E+01   -.395E+02 -.976E+01 -.393E+01   -.106E+00 -.132E+01 -.166E+00   0.402E-03 -.308E-04 0.320E-03
   0.324E+02 -.297E+02 0.447E+01   -.313E+02 0.300E+02 -.435E+01   -.106E+01 -.358E+00 -.124E+00   -.283E-04 0.188E-03 -.277E-03
   0.313E+02 -.268E+02 -.829E+01   -.300E+02 0.273E+02 0.823E+01   -.135E+01 -.517E+00 0.654E-01   0.832E-04 -.316E-03 0.282E-03
   0.305E+02 -.296E+02 0.517E+01   -.294E+02 0.301E+02 -.498E+01   -.109E+01 -.597E+00 -.190E+00   0.265E-03 -.158E-03 -.295E-04
   -.278E+02 0.318E+02 -.269E+01   0.268E+02 -.325E+02 0.285E+01   0.109E+01 0.715E+00 -.158E+00   -.114E-03 0.991E-04 -.829E-05
   -.300E+02 0.270E+02 0.431E+01   0.288E+02 -.275E+02 -.418E+01   0.122E+01 0.502E+00 -.123E+00   0.185E-04 0.502E-05 0.106E-03
   -.310E+02 0.286E+02 0.297E+01   0.298E+02 -.292E+02 -.287E+01   0.124E+01 0.562E+00 -.946E-01   0.112E-03 -.190E-03 0.315E-03
   0.358E+02 0.525E+00 -.485E+02   -.415E+02 -.106E+01 0.537E+02   0.568E+01 0.536E+00 -.516E+01   0.137E-04 -.824E-05 -.110E-03
   0.532E+00 0.273E+00 -.710E+02   -.597E+00 -.306E+00 0.789E+02   0.639E-01 0.334E-01 -.789E+01   0.344E-05 -.646E-05 -.366E-04
   0.877E+00 0.435E-01 -.754E+02   -.974E+00 -.425E-01 0.832E+02   0.967E-01 -.113E-02 -.786E+01   -.225E-06 0.595E-05 0.725E-04
   0.238E+01 0.186E+00 -.724E+02   -.278E+01 -.237E+00 0.802E+02   0.400E+00 0.499E-01 -.779E+01   0.103E-04 0.245E-05 -.653E-04
   -.999E+01 -.119E+01 0.638E+02   0.112E+02 0.132E+01 -.714E+02   -.120E+01 -.125E+00 0.763E+01   0.205E-04 0.191E-04 -.325E-04
   0.232E+00 0.105E+00 -.748E+02   -.263E+00 -.116E+00 0.827E+02   0.274E-01 0.114E-01 -.786E+01   0.738E-06 0.263E-05 -.151E-04
 -----------------------------------------------------------------------------------------------
   0.158E+02 0.584E-01 -.900E+02   -.412E-13 0.104E-12 0.682E-12   -.158E+02 -.639E-01 0.900E+02   0.135E-02 -.234E-02 0.562E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75601      0.63235      0.49465         0.000060      0.001603     -0.001394
      2.91048      0.73680      7.34864        -0.001368     -0.004481     -0.001965
      2.82502      0.66732     14.28167        -0.001314      0.000068      0.001234
      2.06339      7.63543      6.32510         0.000774      0.001586     -0.003022
      1.86038      7.53407     13.32599         0.003493      0.003787     -0.000649
      1.90620      7.56153     20.21418        -0.001112      0.000367     -0.003438
      7.53877      2.14332      0.44239         0.002457      0.003606      0.000580
      7.46248      2.21352      7.30719        -0.001330     -0.000901     -0.004484
      7.53879      2.13647     14.26565        -0.002763      0.001956      0.003646
     -2.70085      6.10387      6.42240         0.000599      0.000648     -0.003283
     -2.64847      6.06881     13.33857        -0.000426      0.001976      0.002801
     -2.69698      6.10840     20.22835         0.000658     -0.001309     -0.001854
      3.95648      5.44665      0.42064        -0.002063     -0.001395     -0.004893
      3.95959      5.33174      7.29735         0.005802     -0.000487     -0.004246
      3.95410      5.45368     14.25866        -0.000122     -0.002205      0.002313
      0.83646      2.88682      6.43025        -0.002942     -0.002273     -0.001764
      0.83150      2.94790     13.35026         0.000298     -0.000706     -0.001884
      0.81384      2.87363     20.23648        -0.000437      0.001736     -0.001577
      1.82478      7.52814      3.83441        -0.004738     -0.000331      0.000668
      1.95089      7.59434     10.82587        -0.002165     -0.002613     -0.004249
      1.90586      7.57322     17.71185         0.001042     -0.002116     -0.000739
      2.95156      0.73089      2.99477         0.008280     -0.002065     -0.005557
      2.90324      0.71591      9.85407         0.004538     -0.000792     -0.006979
      2.92043      0.72585     16.78278        -0.000746     -0.000738      0.003233
     -2.81393      6.21465      3.92535         0.001451     -0.001548      0.006372
     -2.80120      6.19210     10.84603         0.000292     -0.002021      0.002808
     -2.76631      6.17058     17.72631        -0.001261     -0.000822      0.002152
      7.46223      2.14926      2.94134         0.001195     -0.003447      0.002716
      7.60567      2.07056      9.80740        -0.001468     -0.001402     -0.002236
      7.49188      2.13181     16.76821         0.001468     -0.001480      0.001970
      0.85272      2.76489      3.93112         0.000861     -0.000262      0.000876
      0.84553      2.74177     10.85901         0.001022      0.000878      0.003480
      0.83745      2.78438     17.73531         0.002203     -0.003244      0.000262
      3.94871      5.35787      2.91739         0.005309      0.003347      0.005922
      3.93991      5.55544      9.79151        -0.001083      0.000856     -0.002458
      3.95130      5.41700     16.76185         0.000160      0.000604     -0.001629
     -0.83818      4.03262      1.72035        -0.002646     -0.001881      0.001031
     -0.84289      4.04091      8.61408         0.000699     -0.000334     -0.001496
     -0.84661      4.03333     15.53415        -0.000884     -0.001551      0.001984
      5.63937      4.24168      5.12749        -0.004160     -0.002897     -0.001495
      5.62040      4.24429     12.05128         0.003839      0.000514      0.001332
      5.62958      4.24261     18.95197         0.001050     -0.000985      0.000880
      1.71360      5.50500      1.66107         0.004059     -0.002226     -0.000762
      1.71533      5.54283      8.54371        -0.001746      0.002369     -0.001536
      1.71332      5.51479     15.50620        -0.001406      0.001075     -0.001107
      3.08837      2.79138      5.17495         0.002561      0.000398      0.001735
      3.07475      2.74277     12.10002        -0.000644      0.001745      0.001164
      3.06440      2.73458     18.99563         0.000057      0.002131      0.000175
     -0.85984      6.98965      1.71188         0.000825      0.000038     -0.001802
     -0.87516      6.99015      8.59660        -0.000226     -0.001363      0.000402
     -0.85012      6.99147     15.52334         0.000539      0.001694      0.001614
      5.67453      1.29321      5.11862         0.000795      0.000186     -0.001516
      5.65750      1.28165     12.07129         0.001692     -0.003156     -0.000205
      5.64406      1.28100     18.96829         0.001179     -0.000480      0.000953
      5.00328      1.03550      1.59399         0.004535      0.004184      0.000046
      5.06686      1.00540      8.60586         0.000956      0.001891     -0.001476
      5.02583      1.03420     15.46493        -0.004035     -0.002549     -0.000428
     -0.21877      7.26657      5.25565        -0.001214      0.001408      0.004042
     -0.25131      7.24979     12.00827         0.004907      0.002352      0.000697
     -0.24990      7.24437     18.96901        -0.000493      0.000698     -0.000008
      6.15169      3.85598      1.66345         0.003009     -0.001629      0.002249
      6.15440      3.82563      8.70779        -0.000159     -0.002798     -0.000660
      6.14934      3.83236     15.50794        -0.001365      0.002579     -0.001093
     -1.36139      4.48768      5.05629        -0.000240      0.000070      0.003518
     -1.37070      4.42381     11.95288         0.003072     -0.000738     -0.000248
     -1.36695      4.44043     18.91612        -0.001675      0.000613     -0.003276
      3.14825      3.37931      1.62093        -0.000221     -0.000750     -0.000042
      3.15456      3.41732      8.69126        -0.000642      0.005804     -0.002675
      3.16716      3.40247     15.49215        -0.001184      0.001573      0.001200
      1.60027      4.86968      5.10680         0.002248      0.000877      0.001443
      1.64398      4.86931     11.96934        -0.000946     -0.001399     -0.000712
      1.62268      4.85829     18.93706         0.002681     -0.000416      0.000372
      4.75036      8.26779      1.96793         0.000090      0.000337     -0.005075
      0.05679      0.00130      8.32844        -0.010988     -0.000197     -0.001425
      0.00454     -0.00060     15.73395        -0.001611      0.000166      0.001291
      4.67870      8.26524      5.28083        -0.005587     -0.000087      0.005527
      0.00836      0.00195     12.43400        -0.001453     -0.000204      0.005621
      4.77358      8.27105     19.19212         0.002237     -0.000433      0.001632
      1.17588      2.05989      1.69474        -0.000444      0.002666      0.001782
      1.20382      2.06208      8.64034        -0.001746     -0.000074     -0.002341
      1.20321      2.07823     15.50861         0.001355      0.000626      0.000247
      3.60977      6.05769      5.07756         0.003266      0.002734      0.005488
      3.60451      6.23036     12.03936        -0.000994     -0.000816     -0.000944
      3.57713      6.19887     18.94285         0.001506     -0.001259      0.000759
      7.14640      0.01158      1.66558         0.001105      0.000293      0.000531
      2.45720      8.26296      8.61062         0.002515      0.001318     -0.000012
      2.38006      8.27136     15.49743        -0.003451      0.000027     -0.004893
      2.34731      0.00866      5.18001        -0.000747     -0.003054      0.000033
     -2.40785      8.27186     12.05653         0.000688     -0.000803     -0.003373
      2.39113      0.00362     18.96714         0.000805     -0.000708      0.000288
     -3.58845      6.22186      1.67550         0.000457     -0.003346     -0.000958
     -3.57960      6.20340      8.62572        -0.001430     -0.000237     -0.000035
     -3.57016      6.19560     15.49969         0.001244      0.000070     -0.000447
     -1.20785      2.15845      5.10537         0.001809     -0.004635      0.005709
     -1.16837      2.04762     12.05011        -0.001772      0.001306     -0.001459
     -1.19626      2.07598     18.95392         0.002140      0.001723      0.000066
     -0.03479      5.48114      6.87682        -0.002170     -0.003762      0.005852
     -0.00508      5.49846     13.77401        -0.000597      0.001653     -0.002698
     -0.01542      5.49671     20.69582        -0.001243     -0.002414      0.004593
      4.81022      2.76532      6.88200         0.000197      0.000257      0.001615
      4.79801      2.77426     13.77472         0.000229      0.001036     -0.001784
      4.80279      2.78648     20.66183         0.002953      0.001705      0.001596
      4.76683      2.72897      3.40277        -0.000506     -0.000470      0.001837
      4.75897      2.71060     10.36325        -0.001435     -0.000269     -0.002424
      4.76692      2.74171     17.23914        -0.001229     -0.001218     -0.001868
      0.05088      5.59008      3.39849        -0.000815      0.003163      0.001729
      0.02491      5.54143     10.29158        -0.000298      0.000534     -0.000322
      0.01761      5.53076     17.21782        -0.000612     -0.000497     -0.003122
      3.65804      0.24645      1.69759        -0.007033     -0.003776      0.009167
      3.69643      0.25395      8.59840        -0.003439      0.000991      0.003043
      3.67522      0.24801     15.51189         0.004200      0.002079     -0.000302
      1.13716      8.03486      5.13501         0.003085      0.002669     -0.002888
      1.10700      8.01971     12.06017        -0.005732     -0.002476      0.004553
      1.10529      8.02185     18.96738         0.002955      0.002788      0.006540
      7.50066      3.06968      1.69096         0.001662      0.005307     -0.006097
      7.51110      3.05595      8.61095        -0.000471      0.005387      0.005717
      7.50497      3.05451     15.51971         0.005769     -0.002171     -0.000691
     -2.72886      5.24128      5.13197         0.009253      0.008769     -0.007386
     -2.71736      5.20963     12.04713        -0.007957      0.000994     -0.006166
     -2.72047      5.22101     18.95469         0.002528      0.001766      0.001112
      3.15474      4.93987      1.65074        -0.001797     -0.001221     -0.008358
      3.16020      4.97524      8.58077        -0.004817     -0.007178      0.010194
      3.16181      4.96566     15.50383         0.004095      0.000614     -0.000541
      1.62797      3.30656      5.16280        -0.001679      0.001927     -0.002834
      1.63292      3.31109     12.07055        -0.000984     -0.002773     -0.000109
      1.61860      3.29598     18.97719         0.000788     -0.002759      0.003359
      3.95332      8.19672      5.94113        -0.000506     -0.000651     -0.006117
      0.00002     -0.00225     13.41227        -0.001443      0.000306     -0.002420
      4.76108      8.27108     20.17024        -0.000514     -0.000034      0.004000
      4.69894      8.26137      2.94856         0.000184     -0.000804      0.002521
      0.20798      0.01717      7.35821        -0.009819      0.001581     -0.006297
     -4.77533      8.27032     16.71241        -0.003239      0.000105     -0.000051
 -----------------------------------------------------------------------------------
    total drift:                                0.007550     -0.007817      0.004368


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61416038 eV

  energy  without entropy=     -934.61416038  energy(sigma->0) =     -934.61416038
 
 d Force = 0.4462958E-04[ 0.348E-04, 0.544E-04]  d Energy = 0.4356130E-04 0.107E-05
 d Force = 0.3236226E-01[ 0.323E-01, 0.325E-01]  d Ewald  = 0.3236150E-01 0.752E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.54457      0.69149     -0.48643
      0.69149    -43.37626     -0.20584
     -0.48643     -0.20584    -45.79451
  FORCES: max atom, RMS     0.014733    0.004914
  FORCE total and by dimension    0.056453    0.010988
  Stress total and by dimension   78.997704   47.544567
 Conjugate gradient step on ions:
 trial-energy change:   -0.000044  1 .order   -0.000045   -0.000054   -0.000035
  (g-gl).g = 0.161E-03      g.g   = 0.922E-04  gl.gl    = 0.162E-03
 g(Force)  = 0.922E-04   g(Stress)= 0.000E+00 ortho     = 0.530E-05
 gamma     =   0.99246
 trial     =   0.55840
 opt step  =   1.55076  (harmonic =   1.55076) maximal distance =0.00089346
 next E    =  -934.614192   (d E  =  -0.00008)


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


    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   :      61352.43 KBytes
  max/ min on nodes  :       5747.90       4788.44

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.06: real time    9.11


----------------------------------------- Iteration   26(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1199553E-03  (-0.7309276E-02)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8608439 magnetization 

 Broyden mixing:
  rms(total) = 0.59470E-02    rms(broyden)= 0.59108E-02
  rms(prec ) = 0.60606E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.59725839
  -Hartree energ DENC   =    -17285.42006541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60726816
  PAW double counting   =    101744.20424476  -101740.46969805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.58593417
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61404070 eV

  energy without entropy =     -934.61404070  energy(sigma->0) =     -934.61404070


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




----------------------------------------- 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    0.73: 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) :-0.1783306E-03  (-0.2052470E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609188 magnetization 

 Broyden mixing:
  rms(total) = 0.25634E-02    rms(broyden)= 0.25538E-02
  rms(prec ) = 0.26792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9742
  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.59725839
  -Hartree energ DENC   =    -17285.38668737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60485305
  PAW double counting   =    101742.26905683  -101738.53478957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.61679597
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61421903 eV

  energy without entropy =     -934.61421903  energy(sigma->0) =     -934.61421903


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




----------------------------------------- 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    0.91
    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  :  5119
 total energy-change (2. order) : 0.1513814E-04  (-0.6409653E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8608482 magnetization 

 Broyden mixing:
  rms(total) = 0.15839E-02    rms(broyden)= 0.15827E-02
  rms(prec ) = 0.16631E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6241
  1.0425  2.2056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.59725839
  -Hartree energ DENC   =    -17285.39178206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60519395
  PAW double counting   =    101741.85224781  -101738.11759908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.61240851
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61420390 eV

  energy without entropy =     -934.61420390  energy(sigma->0) =     -934.61420390


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




----------------------------------------- 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    0.74: 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  :  4163
 total energy-change (2. order) : 0.2759931E-05  (-0.3796052E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8607272 magnetization 

 Broyden mixing:
  rms(total) = 0.52206E-03    rms(broyden)= 0.52137E-03
  rms(prec ) = 0.55324E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3496
  2.1819  0.9335  0.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.59725839
  -Hartree energ DENC   =    -17285.39496726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60540936
  PAW double counting   =    101741.21106830  -101737.47547537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.61038017
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61420114 eV

  energy without entropy =     -934.61420114  energy(sigma->0) =     -934.61420114


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




----------------------------------------- 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    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  :  2653
 total energy-change (2. order) : 0.9096984E-06  (-0.2378455E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8607272 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.59725839
  -Hartree energ DENC   =    -17285.39133910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60514988
  PAW double counting   =    101741.12360083  -101737.38784189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.61391394
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61420023 eV

  energy without entropy =     -934.61420023  energy(sigma->0) =     -934.61420023


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




 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 -71.4955       2 -71.4856       3 -71.4749       4 -71.5837       5 -71.4633
       6 -71.4787       7 -71.5203       8 -71.4704       9 -71.4852      10 -71.5399
      11 -71.4558      12 -71.4706      13 -71.5344      14 -71.4770      15 -71.4847
      16 -71.5198      17 -71.4776      18 -71.4692      19 -71.5004      20 -71.5084
      21 -71.5159      22 -71.4836      23 -71.4957      24 -71.4588      25 -71.5705
      26 -71.4979      27 -71.4974      28 -71.5091      29 -71.5024      30 -71.4658
      31 -71.5440      32 -71.5022      33 -71.4883      34 -71.5417      35 -71.4744
      36 -71.4574      37 -71.7156      38 -71.7369      39 -71.6914      40 -71.7817
      41 -71.7164      42 -71.7274      43 -71.7398      44 -71.7327      45 -71.6914
      46 -71.7491      47 -71.7300      48 -71.7234      49 -71.7327      50 -71.7283
      51 -71.6904      52 -71.6865      53 -71.7433      54 -71.7280      55 -71.7141
      56 -71.7005      57 -71.6864      58 -71.6910      59 -71.6964      60 -71.7084
      61 -71.7053      62 -71.6979      63 -71.6903      64 -71.8132      65 -71.6846
      66 -71.7048      67 -71.7061      68 -71.6916      69 -71.6870      70 -71.7742
      71 -71.6975      72 -71.7009      73 -71.1034      74 -71.0112      75 -71.1930
      76 -71.2633      77 -71.0815      78 -71.2042      79 -44.6218      80 -44.5754
      81 -44.6008      82 -44.7287      83 -44.6094      84 -44.5984      85 -44.5997
      86 -44.6643      87 -44.6106      88 -44.8468      89 -44.5995      90 -44.6170
      91 -44.6387      92 -44.5521      93 -44.6019      94 -44.6365      95 -44.6040
      96 -44.5998      97 -44.8590      98 -44.9330      99 -44.9144     100 -44.9370
     101 -44.8023     102 -44.8026     103 -44.9250     104 -44.8692     105 -44.8892
     106 -44.8409     107 -44.8607     108 -44.8171     109 -86.5565     110 -86.5516
     111 -86.5245     112 -86.5725     113 -86.5480     114 -86.5537     115 -86.5556
     116 -86.5489     117 -86.5293     118 -86.6189     119 -86.5368     120 -86.5460
     121 -86.5724     122 -86.5429     123 -86.5261     124 -86.5882     125 -86.5467
     126 -86.5443     127 -36.0930     128 -35.7493     129 -35.9421     130 -35.6693
     131 -35.6295     132 -35.9183
 
 
 
 E-fermi :   2.0610     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0487      2.00000
      2     -36.0407      2.00000
      3     -36.0328      2.00000
      4     -36.0274      2.00000
      5     -36.0039      2.00000
      6     -35.9893      2.00000
      7     -35.9885      2.00000
      8     -35.9739      2.00000
      9     -35.9593      2.00000
     10     -35.9569      2.00000
     11     -35.9364      2.00000
     12     -35.9257      2.00000
     13     -35.9227      2.00000
     14     -35.8577      2.00000
     15     -35.7838      2.00000
     16     -35.7686      2.00000
     17     -35.7613      2.00000
     18     -35.7451      2.00000
     19     -35.7408      2.00000
     20     -35.7356      2.00000
     21     -35.7314      2.00000
     22     -35.7273      2.00000
     23     -35.7269      2.00000
     24     -35.7264      2.00000
     25     -35.7254      2.00000
     26     -35.7247      2.00000
     27     -35.7237      2.00000
     28     -35.7216      2.00000
     29     -35.7009      2.00000
     30     -35.6789      2.00000
     31     -18.3419      2.00000
     32     -18.3087      2.00000
     33     -18.3060      2.00000
     34     -18.2948      2.00000
     35     -18.2709      2.00000
     36     -18.2589      2.00000
     37     -18.2540      2.00000
     38     -18.2499      2.00000
     39     -18.2429      2.00000
     40     -18.2246      2.00000
     41     -18.2187      2.00000
     42     -18.1780      2.00000
     43     -18.1681      2.00000
     44     -18.1588      2.00000
     45     -18.1546      2.00000
     46     -18.1420      2.00000
     47     -18.0724      2.00000
     48     -18.0645      2.00000
     49     -17.5660      2.00000
     50     -17.4491      2.00000
     51     -17.4476      2.00000
     52     -17.3317      2.00000
     53     -17.2913      2.00000
     54     -17.2720      2.00000
     55     -17.2554      2.00000
     56     -17.2514      2.00000
     57     -17.2377      2.00000
     58     -17.2332      2.00000
     59     -17.2246      2.00000
     60     -17.2237      2.00000
     61     -17.2188      2.00000
     62     -17.2017      2.00000
     63     -17.1918      2.00000
     64     -17.1834      2.00000
     65     -17.1818      2.00000
     66     -17.1629      2.00000
     67     -17.1597      2.00000
     68     -17.1525      2.00000
     69     -17.1316      2.00000
     70     -17.1242      2.00000
     71     -17.1153      2.00000
     72     -17.1107      2.00000
     73     -17.0972      2.00000
     74     -17.0902      2.00000
     75     -17.0835      2.00000
     76     -17.0801      2.00000
     77     -17.0760      2.00000
     78     -17.0731      2.00000
     79     -17.0657      2.00000
     80     -17.0564      2.00000
     81     -17.0554      2.00000
     82     -17.0510      2.00000
     83     -17.0432      2.00000
     84     -17.0398      2.00000
     85     -17.0370      2.00000
     86     -17.0331      2.00000
     87     -17.0255      2.00000
     88     -17.0057      2.00000
     89     -16.9966      2.00000
     90     -16.9839      2.00000
     91     -16.9763      2.00000
     92     -16.9638      2.00000
     93     -16.9609      2.00000
     94     -16.9540      2.00000
     95     -16.9366      2.00000
     96     -16.9147      2.00000
     97     -16.9002      2.00000
     98     -16.8973      2.00000
     99     -16.8941      2.00000
    100     -16.8909      2.00000
    101     -16.8887      2.00000
    102     -16.8854      2.00000
    103     -16.8778      2.00000
    104     -16.8750      2.00000
    105     -16.8708      2.00000
    106     -16.8693      2.00000
    107     -16.8653      2.00000
    108     -16.8583      2.00000
    109     -16.8566      2.00000
    110     -16.8519      2.00000
    111     -16.8466      2.00000
    112     -16.8376      2.00000
    113     -16.8357      2.00000
    114     -16.8329      2.00000
    115     -16.8234      2.00000
    116     -16.8088      2.00000
    117     -16.8016      2.00000
    118     -16.7968      2.00000
    119     -16.7927      2.00000
    120     -16.7833      2.00000
    121     -16.7736      2.00000
    122     -16.7434      2.00000
    123     -16.7304      2.00000
    124     -16.7060      2.00000
    125     -16.6966      2.00000
    126     -16.6926      2.00000
    127     -16.6865      2.00000
    128     -16.6832      2.00000
    129     -16.6820      2.00000
    130     -16.6737      2.00000
    131     -16.6428      2.00000
    132     -16.6423      2.00000
    133     -16.6364      2.00000
    134     -16.6267      2.00000
    135     -16.6106      2.00000
    136     -16.6028      2.00000
    137     -16.5982      2.00000
    138     -16.5950      2.00000
    139     -15.5905      2.00000
    140     -15.4559      2.00000
    141     -15.4450      2.00000
    142     -15.4392      2.00000
    143     -15.4235      2.00000
    144     -15.3938      2.00000
    145     -15.3845      2.00000
    146     -15.3810      2.00000
    147     -15.3761      2.00000
    148     -15.3721      2.00000
    149     -15.3626      2.00000
    150     -15.3459      2.00000
    151     -15.3256      2.00000
    152     -15.3239      2.00000
    153     -15.3133      2.00000
    154     -15.3061      2.00000
    155     -15.2764      2.00000
    156     -15.2543      2.00000
    157     -15.2441      2.00000
    158     -15.2333      2.00000
    159     -15.2306      2.00000
    160     -15.2261      2.00000
    161     -15.2073      2.00000
    162     -15.2060      2.00000
    163     -15.2018      2.00000
    164     -15.1967      2.00000
    165     -15.1891      2.00000
    166     -15.1857      2.00000
    167     -15.1849      2.00000
    168     -15.1762      2.00000
    169     -15.1716      2.00000
    170     -15.1692      2.00000
    171     -15.1643      2.00000
    172     -15.1561      2.00000
    173     -15.1453      2.00000
    174     -15.1419      2.00000
    175     -15.1297      2.00000
    176     -15.1011      2.00000
    177     -15.0963      2.00000
    178     -15.0919      2.00000
    179     -15.0890      2.00000
    180     -15.0852      2.00000
    181     -15.0810      2.00000
    182     -15.0574      2.00000
    183     -15.0551      2.00000
    184     -15.0489      2.00000
    185     -15.0427      2.00000
    186     -15.0375      2.00000
    187     -15.0324      2.00000
    188     -15.0140      2.00000
    189     -15.0095      2.00000
    190     -14.9561      2.00000
    191     -14.9487      2.00000
    192     -14.9349      2.00000
    193     -14.9046      2.00000
    194     -14.8039      2.00000
    195     -14.7514      2.00000
    196     -14.6582      2.00000
    197     -14.6500      2.00000
    198     -14.5294      2.00000
    199      -5.3333      2.00000
    200      -5.1885      2.00000
    201      -5.1788      2.00000
    202      -5.0071      2.00000
    203      -5.0049      2.00000
    204      -4.9397      2.00000
    205      -4.9310      2.00000
    206      -4.9231      2.00000
    207      -4.9124      2.00000
    208      -4.9057      2.00000
    209      -4.8961      2.00000
    210      -4.8595      2.00000
    211      -4.8481      2.00000
    212      -4.8304      2.00000
    213      -4.8287      2.00000
    214      -4.8251      2.00000
    215      -4.8132      2.00000
    216      -4.8093      2.00000
    217      -3.2029      2.00000
    218      -3.1360      2.00000
    219      -3.0854      2.00000
    220      -3.0738      2.00000
    221      -3.0390      2.00000
    222      -3.0276      2.00000
    223      -3.0257      2.00000
    224      -3.0184      2.00000
    225      -3.0105      2.00000
    226      -2.9971      2.00000
    227      -2.9921      2.00000
    228      -2.9873      2.00000
    229      -2.9812      2.00000
    230      -2.9771      2.00000
    231      -2.9604      2.00000
    232      -2.9336      2.00000
    233      -2.9286      2.00000
    234      -2.9254      2.00000
    235      -2.8717      2.00000
    236      -2.8577      2.00000
    237      -2.7996      2.00000
    238      -2.7852      2.00000
    239      -2.7768      2.00000
    240      -2.7554      2.00000
    241      -2.7503      2.00000
    242      -2.7224      2.00000
    243      -2.7032      2.00000
    244      -2.6576      2.00000
    245      -2.6543      2.00000
    246      -2.6428      2.00000
    247      -2.6400      2.00000
    248      -2.6271      2.00000
    249      -2.6062      2.00000
    250      -2.6014      2.00000
    251      -2.5763      2.00000
    252      -2.5672      2.00000
    253      -2.5556      2.00000
    254      -2.5493      2.00000
    255      -2.5447      2.00000
    256      -2.5434      2.00000
    257      -2.4972      2.00000
    258      -2.4808      2.00000
    259      -2.4793      2.00000
    260      -2.4724      2.00000
    261      -2.4627      2.00000
    262      -2.4576      2.00000
    263      -2.4402      2.00000
    264      -2.4344      2.00000
    265      -2.4327      2.00000
    266      -2.4223      2.00000
    267      -2.4083      2.00000
    268      -2.4071      2.00000
    269      -2.3833      2.00000
    270      -2.3580      2.00000
    271      -2.3397      2.00000
    272      -2.2972      2.00000
    273      -2.2735      2.00000
    274      -2.0898      2.00000
    275      -2.0032      2.00000
    276      -1.7900      2.00000
    277      -1.1181      2.00000
    278      -1.1004      2.00000
    279      -1.0683      2.00000
    280      -1.0567      2.00000
    281      -1.0508      2.00000
    282      -1.0210      2.00000
    283      -0.8958      2.00000
    284      -0.8748      2.00000
    285      -0.8694      2.00000
    286      -0.8626      2.00000
    287      -0.7950      2.00000
    288      -0.7897      2.00000
    289      -0.7497      2.00000
    290      -0.7430      2.00000
    291      -0.7203      2.00000
    292      -0.6969      2.00000
    293      -0.6911      2.00000
    294      -0.6874      2.00000
    295      -0.6809      2.00000
    296      -0.6628      2.00000
    297      -0.6527      2.00000
    298      -0.6175      2.00000
    299      -0.5375      2.00000
    300      -0.5223      2.00000
    301      -0.5171      2.00000
    302      -0.5125      2.00000
    303      -0.5010      2.00000
    304      -0.4957      2.00000
    305      -0.4888      2.00000
    306      -0.4709      2.00000
    307      -0.4664      2.00000
    308      -0.4647      2.00000
    309      -0.4626      2.00000
    310      -0.4486      2.00000
    311      -0.4314      2.00000
    312      -0.4072      2.00000
    313      -0.3998      2.00000
    314      -0.3923      2.00000
    315      -0.3790      2.00000
    316      -0.3642      2.00000
    317      -0.3489      2.00000
    318      -0.3449      2.00000
    319      -0.3402      2.00000
    320      -0.3305      2.00000
    321      -0.3170      2.00000
    322      -0.2979      2.00000
    323      -0.2875      2.00000
    324      -0.2782      2.00000
    325      -0.2668      2.00000
    326      -0.2656      2.00000
    327      -0.2546      2.00000
    328      -0.2443      2.00000
    329      -0.0673      2.00000
    330      -0.0594      2.00000
    331       0.0067      2.00000
    332       0.0172      2.00000
    333       0.0373      2.00000
    334       0.0382      2.00000
    335       0.0454      2.00000
    336       0.0485      2.00000
    337       0.0540      2.00000
    338       0.0836      2.00000
    339       0.0981      2.00000
    340       0.1115      2.00000
    341       0.1199      2.00000
    342       0.1357      2.00000
    343       0.1394      2.00000
    344       0.1756      2.00000
    345       0.1812      2.00000
    346       0.1853      2.00000
    347       0.1905      2.00000
    348       0.1992      2.00000
    349       0.2017      2.00000
    350       0.2066      2.00000
    351       0.2306      2.00000
    352       0.2440      2.00000
    353       0.2566      2.00000
    354       0.2625      2.00000
    355       0.2708      2.00000
    356       0.2801      2.00000
    357       0.2933      2.00000
    358       0.2971      2.00000
    359       0.3797      2.00000
    360       0.3961      2.00000
    361       0.4086      2.00000
    362       0.4102      2.00000
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    364       0.4568      2.00000
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    367       0.8768      2.00000
    368       0.9275      2.00000
    369       0.9322      2.00000
    370       0.9425      2.00000
    371       0.9568      2.00000
    372       0.9678      2.00000
    373       0.9736      2.00000
    374       0.9991      2.00000
    375       1.0015      2.00000
    376       1.0162      2.00000
    377       1.0348      2.00000
    378       1.0432      2.00000
    379       1.0636      2.00000
    380       1.1251      2.00000
    381       1.1428      2.00000
    382       1.1890      2.00000
    383       1.1950      2.00000
    384       1.2038      2.00000
    385       1.2329      2.00000
    386       1.2383      2.00000
    387       1.2459      2.00000
    388       1.2489      2.00000
    389       1.2544      2.00000
    390       1.2618      2.00000
    391       1.2665      2.00000
    392       1.2713      2.00000
    393       1.2825      2.00000
    394       1.2870      2.00000
    395       1.3015      2.00000
    396       1.3074      2.00000
    397       1.3203      2.00000
    398       1.3271      2.00000
    399       1.3536      2.00000
    400       1.3718      2.00000
    401       1.3789      2.00000
    402       1.4062      2.00000
    403       1.4116      2.00000
    404       1.4247      2.00000
    405       1.4271      2.00000
    406       1.4383      2.00000
    407       1.4613      2.00000
    408       1.4775      2.00000
    409       1.4856      2.00000
    410       1.5243      2.00000
    411       1.5336      2.00000
    412       1.5400      2.00000
    413       1.5722      2.00000
    414       1.5852      2.00000
    415       1.6321      2.00000
    416       1.6359      2.00000
    417       1.6477      2.00000
    418       1.6519      2.00000
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    500       9.4806      0.00000
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    509       9.6368      0.00000
    510       9.6517      0.00000
    511       9.6673      0.00000
    512       9.6777      0.00000
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    519       9.8108      0.00000
    520       9.8190      0.00000
    521       9.8394      0.00000
    522       9.8619      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      2     -36.0407      2.00000
      3     -36.0328      2.00000
      4     -36.0274      2.00000
      5     -36.0038      2.00000
      6     -35.9893      2.00000
      7     -35.9885      2.00000
      8     -35.9739      2.00000
      9     -35.9593      2.00000
     10     -35.9569      2.00000
     11     -35.9364      2.00000
     12     -35.9257      2.00000
     13     -35.9227      2.00000
     14     -35.8577      2.00000
     15     -35.7838      2.00000
     16     -35.7686      2.00000
     17     -35.7613      2.00000
     18     -35.7451      2.00000
     19     -35.7408      2.00000
     20     -35.7356      2.00000
     21     -35.7314      2.00000
     22     -35.7273      2.00000
     23     -35.7269      2.00000
     24     -35.7264      2.00000
     25     -35.7254      2.00000
     26     -35.7247      2.00000
     27     -35.7237      2.00000
     28     -35.7216      2.00000
     29     -35.7009      2.00000
     30     -35.6789      2.00000
     31     -18.3484      2.00000
     32     -18.3200      2.00000
     33     -18.2977      2.00000
     34     -18.2917      2.00000
     35     -18.2884      2.00000
     36     -18.2758      2.00000
     37     -18.2655      2.00000
     38     -18.2417      2.00000
     39     -18.2248      2.00000
     40     -18.2192      2.00000
     41     -18.2097      2.00000
     42     -18.2041      2.00000
     43     -18.1705      2.00000
     44     -18.1609      2.00000
     45     -18.1366      2.00000
     46     -18.1284      2.00000
     47     -18.1147      2.00000
     48     -18.0328      2.00000
     49     -17.4206      2.00000
     50     -17.4015      2.00000
     51     -17.3714      2.00000
     52     -17.3689      2.00000
     53     -17.3526      2.00000
     54     -17.3463      2.00000
     55     -17.3030      2.00000
     56     -17.2546      2.00000
     57     -17.2422      2.00000
     58     -17.2293      2.00000
     59     -17.2215      2.00000
     60     -17.2182      2.00000
     61     -17.2120      2.00000
     62     -17.1988      2.00000
     63     -17.1976      2.00000
     64     -17.1884      2.00000
     65     -17.1726      2.00000
     66     -17.1665      2.00000
     67     -17.1550      2.00000
     68     -17.1536      2.00000
     69     -17.1403      2.00000
     70     -17.1393      2.00000
     71     -17.1343      2.00000
     72     -17.1269      2.00000
     73     -17.1151      2.00000
     74     -17.1107      2.00000
     75     -17.1019      2.00000
     76     -17.0841      2.00000
     77     -17.0809      2.00000
     78     -17.0619      2.00000
     79     -17.0601      2.00000
     80     -17.0557      2.00000
     81     -17.0512      2.00000
     82     -17.0435      2.00000
     83     -17.0411      2.00000
     84     -17.0347      2.00000
     85     -17.0239      2.00000
     86     -17.0116      2.00000
     87     -17.0088      2.00000
     88     -16.9941      2.00000
     89     -16.9905      2.00000
     90     -16.9867      2.00000
     91     -16.9779      2.00000
     92     -16.9627      2.00000
     93     -16.9616      2.00000
     94     -16.9378      2.00000
     95     -16.9358      2.00000
     96     -16.9242      2.00000
     97     -16.9173      2.00000
     98     -16.9025      2.00000
     99     -16.8979      2.00000
    100     -16.8963      2.00000
    101     -16.8928      2.00000
    102     -16.8906      2.00000
    103     -16.8773      2.00000
    104     -16.8719      2.00000
    105     -16.8662      2.00000
    106     -16.8648      2.00000
    107     -16.8608      2.00000
    108     -16.8595      2.00000
    109     -16.8559      2.00000
    110     -16.8517      2.00000
    111     -16.8447      2.00000
    112     -16.8419      2.00000
    113     -16.8295      2.00000
    114     -16.8245      2.00000
    115     -16.8137      2.00000
    116     -16.8107      2.00000
    117     -16.7972      2.00000
    118     -16.7932      2.00000
    119     -16.7921      2.00000
    120     -16.7886      2.00000
    121     -16.7786      2.00000
    122     -16.7673      2.00000
    123     -16.7294      2.00000
    124     -16.7223      2.00000
    125     -16.7147      2.00000
    126     -16.7085      2.00000
    127     -16.6930      2.00000
    128     -16.6777      2.00000
    129     -16.6593      2.00000
    130     -16.6471      2.00000
    131     -16.6400      2.00000
    132     -16.6365      2.00000
    133     -16.6289      2.00000
    134     -16.6210      2.00000
    135     -16.6187      2.00000
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    139     -15.5314      2.00000
    140     -15.4922      2.00000
    141     -15.4338      2.00000
    142     -15.4281      2.00000
    143     -15.4256      2.00000
    144     -15.4188      2.00000
    145     -15.3993      2.00000
    146     -15.3755      2.00000
    147     -15.3673      2.00000
    148     -15.3509      2.00000
    149     -15.3490      2.00000
    150     -15.3462      2.00000
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    152     -15.3320      2.00000
    153     -15.3197      2.00000
    154     -15.3171      2.00000
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    156     -15.2998      2.00000
    157     -15.2793      2.00000
    158     -15.2625      2.00000
    159     -15.2533      2.00000
    160     -15.2447      2.00000
    161     -15.2237      2.00000
    162     -15.2201      2.00000
    163     -15.2151      2.00000
    164     -15.2100      2.00000
    165     -15.2073      2.00000
    166     -15.1922      2.00000
    167     -15.1745      2.00000
    168     -15.1688      2.00000
    169     -15.1666      2.00000
    170     -15.1580      2.00000
    171     -15.1435      2.00000
    172     -15.1393      2.00000
    173     -15.1212      2.00000
    174     -15.1081      2.00000
    175     -15.1060      2.00000
    176     -15.0947      2.00000
    177     -15.0881      2.00000
    178     -15.0839      2.00000
    179     -15.0778      2.00000
    180     -15.0718      2.00000
    181     -15.0668      2.00000
    182     -15.0612      2.00000
    183     -15.0569      2.00000
    184     -15.0523      2.00000
    185     -15.0468      2.00000
    186     -15.0422      2.00000
    187     -15.0326      2.00000
    188     -15.0035      2.00000
    189     -14.9979      2.00000
    190     -14.9722      2.00000
    191     -14.9557      2.00000
    192     -14.9074      2.00000
    193     -14.9012      2.00000
    194     -14.7809      2.00000
    195     -14.7486      2.00000
    196     -14.6557      2.00000
    197     -14.6494      2.00000
    198     -14.5262      2.00000
    199      -5.2054      2.00000
    200      -5.1263      2.00000
    201      -5.0948      2.00000
    202      -5.0785      2.00000
    203      -5.0102      2.00000
    204      -5.0024      2.00000
    205      -4.9966      2.00000
    206      -4.9439      2.00000
    207      -4.9293      2.00000
    208      -4.9270      2.00000
    209      -4.9158      2.00000
    210      -4.9055      2.00000
    211      -4.8585      2.00000
    212      -4.8481      2.00000
    213      -4.8250      2.00000
    214      -4.7952      2.00000
    215      -4.7876      2.00000
    216      -4.7397      2.00000
    217      -3.3044      2.00000
    218      -3.2660      2.00000
    219      -3.2349      2.00000
    220      -3.2118      2.00000
    221      -3.1969      2.00000
    222      -3.1899      2.00000
    223      -3.1348      2.00000
    224      -3.0193      2.00000
    225      -3.0059      2.00000
    226      -2.9933      2.00000
    227      -2.9744      2.00000
    228      -2.9572      2.00000
    229      -2.9537      2.00000
    230      -2.9433      2.00000
    231      -2.8917      2.00000
    232      -2.8873      2.00000
    233      -2.8811      2.00000
    234      -2.8664      2.00000
    235      -2.8546      2.00000
    236      -2.8478      2.00000
    237      -2.8412      2.00000
    238      -2.8308      2.00000
    239      -2.8207      2.00000
    240      -2.8028      2.00000
    241      -2.7967      2.00000
    242      -2.7764      2.00000
    243      -2.7164      2.00000
    244      -2.6836      2.00000
    245      -2.6626      2.00000
    246      -2.6458      2.00000
    247      -2.6404      2.00000
    248      -2.6257      2.00000
    249      -2.6191      2.00000
    250      -2.6154      2.00000
    251      -2.5887      2.00000
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    253      -2.5579      2.00000
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    255      -2.4980      2.00000
    256      -2.4704      2.00000
    257      -2.4605      2.00000
    258      -2.4544      2.00000
    259      -2.4394      2.00000
    260      -2.4381      2.00000
    261      -2.4342      2.00000
    262      -2.4326      2.00000
    263      -2.4018      2.00000
    264      -2.3874      2.00000
    265      -2.3670      2.00000
    266      -2.3567      2.00000
    267      -2.3480      2.00000
    268      -2.3432      2.00000
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    275      -1.9974      2.00000
    276      -1.7814      2.00000
    277      -1.0675      2.00000
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    279      -0.9985      2.00000
    280      -0.9867      2.00000
    281      -0.9778      2.00000
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    283      -0.9510      2.00000
    284      -0.8496      2.00000
    285      -0.8395      2.00000
    286      -0.8181      2.00000
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    294      -0.6224      2.00000
    295      -0.6171      2.00000
    296      -0.6020      2.00000
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    300      -0.5584      2.00000
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    315      -0.3914      2.00000
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    320      -0.3181      2.00000
    321      -0.3075      2.00000
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    335      -0.0419      2.00000
    336      -0.0281      2.00000
    337       0.0306      2.00000
    338       0.0411      2.00000
    339       0.0803      2.00000
    340       0.0880      2.00000
    341       0.0981      2.00000
    342       0.1077      2.00000
    343       0.1452      2.00000
    344       0.1524      2.00000
    345       0.1600      2.00000
    346       0.1743      2.00000
    347       0.1778      2.00000
    348       0.1848      2.00000
    349       0.2103      2.00000
    350       0.2204      2.00000
    351       0.2306      2.00000
    352       0.2399      2.00000
    353       0.2644      2.00000
    354       0.3074      2.00000
    355       0.3157      2.00000
    356       0.3418      2.00000
    357       0.3485      2.00000
    358       0.4129      2.00000
    359       0.4340      2.00000
    360       0.4560      2.00000
    361       0.4780      2.00000
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    363       0.4944      2.00000
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    365       0.5186      2.00000
    366       0.5616      2.00000
    367       0.8902      2.00000
    368       0.8972      2.00000
    369       0.9143      2.00000
    370       0.9219      2.00000
    371       0.9505      2.00000
    372       0.9751      2.00000
    373       1.0128      2.00000
    374       1.0437      2.00000
    375       1.0624      2.00000
    376       1.0773      2.00000
    377       1.0904      2.00000
    378       1.0935      2.00000
    379       1.1357      2.00000
    380       1.1563      2.00000
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    395       1.3140      2.00000
    396       1.3182      2.00000
    397       1.3298      2.00000
    398       1.3482      2.00000
    399       1.3486      2.00000
    400       1.3568      2.00000
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    433       7.6829      0.00000
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    450       8.7420      0.00000
    451       8.7596      0.00000
    452       8.7696      0.00000
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    454       8.8471      0.00000
    455       8.8733      0.00000
    456       8.8776      0.00000
    457       8.8881      0.00000
    458       8.8969      0.00000
    459       8.9253      0.00000
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    461       8.9602      0.00000
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    480       9.2805      0.00000
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    522       9.8663      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0487      2.00000
      2     -36.0407      2.00000
      3     -36.0328      2.00000
      4     -36.0274      2.00000
      5     -36.0038      2.00000
      6     -35.9893      2.00000
      7     -35.9885      2.00000
      8     -35.9739      2.00000
      9     -35.9592      2.00000
     10     -35.9569      2.00000
     11     -35.9364      2.00000
     12     -35.9257      2.00000
     13     -35.9227      2.00000
     14     -35.8577      2.00000
     15     -35.7838      2.00000
     16     -35.7686      2.00000
     17     -35.7613      2.00000
     18     -35.7451      2.00000
     19     -35.7408      2.00000
     20     -35.7356      2.00000
     21     -35.7314      2.00000
     22     -35.7273      2.00000
     23     -35.7269      2.00000
     24     -35.7264      2.00000
     25     -35.7254      2.00000
     26     -35.7247      2.00000
     27     -35.7236      2.00000
     28     -35.7216      2.00000
     29     -35.7009      2.00000
     30     -35.6789      2.00000
     31     -18.3592      2.00000
     32     -18.3131      2.00000
     33     -18.2924      2.00000
     34     -18.2910      2.00000
     35     -18.2802      2.00000
     36     -18.2767      2.00000
     37     -18.2543      2.00000
     38     -18.2449      2.00000
     39     -18.2323      2.00000
     40     -18.2273      2.00000
     41     -18.2190      2.00000
     42     -18.2057      2.00000
     43     -18.1736      2.00000
     44     -18.1590      2.00000
     45     -18.1276      2.00000
     46     -18.1246      2.00000
     47     -18.1217      2.00000
     48     -18.0297      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.383  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.030   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.99984-16858.11511-15889.95020    27.46602    46.15730   -31.91775
  Hartree  5633.42295  5602.94203  6049.02085    13.17605    26.96478    -5.50390
  E(xc)   -4053.00672 -4053.25817 -4048.66695     0.09886     0.02413    -0.24687
  Local   -2090.28929 -2011.24140 -3348.89290   -39.00030   -72.81446    23.24903
  n-local -2179.81488 -2181.07065 -2195.74405    -0.16397     0.60156     1.01061
  augment  1163.47034  1164.39288  1164.61593    -0.03068    -0.10289     0.81711
  Kinetic 15117.69354 15134.00702 15064.84084    -0.85199    -1.03953    12.10217
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.56279   -43.38228   -45.81537     0.69399    -0.20910    -0.48960
  in kB     -46.51037   -42.42236   -44.80162     0.67863    -0.20448    -0.47876
  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
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   -.991E+01 -.410E+02 0.340E+01   0.110E+02 0.402E+02 -.316E+01   -.108E+01 0.855E+00 -.230E+00   -.528E-03 0.290E-03 0.145E-03
   -.891E+01 -.408E+02 0.156E+01   0.994E+01 0.401E+02 -.137E+01   -.103E+01 0.738E+00 -.195E+00   0.415E-03 0.938E-04 0.362E-03
   -.417E+02 -.141E+02 0.175E+01   0.416E+02 0.130E+02 -.159E+01   0.144E+00 0.115E+01 -.165E+00   0.364E-03 0.914E-04 -.255E-03
   -.376E+02 -.107E+02 -.997E+01   0.375E+02 0.942E+01 0.975E+01   0.111E+00 0.131E+01 0.216E+00   -.144E-03 0.109E-03 0.228E-03
   -.408E+02 -.117E+02 0.457E+01   0.408E+02 0.105E+02 -.445E+01   0.382E-01 0.123E+01 -.114E+00   -.145E-03 -.413E-03 0.216E-03
   0.339E+02 0.103E+02 0.370E+00   -.341E+02 -.889E+01 -.211E+00   0.154E+00 -.143E+01 -.167E+00   0.423E-03 0.285E-03 -.326E-03
   0.398E+02 0.131E+02 0.541E+01   -.396E+02 -.118E+02 -.517E+01   -.186E+00 -.132E+01 -.248E+00   -.328E-03 0.449E-03 0.699E-04
   0.397E+02 0.111E+02 0.414E+01   -.396E+02 -.977E+01 -.397E+01   -.103E+00 -.131E+01 -.169E+00   0.748E-03 -.657E-04 0.547E-03
   0.324E+02 -.296E+02 0.448E+01   -.314E+02 0.300E+02 -.436E+01   -.106E+01 -.361E+00 -.119E+00   -.636E-04 0.351E-03 -.549E-03
   0.313E+02 -.268E+02 -.823E+01   -.300E+02 0.273E+02 0.818E+01   -.134E+01 -.511E+00 0.508E-01   0.154E-03 -.580E-03 0.390E-03
   0.305E+02 -.296E+02 0.514E+01   -.294E+02 0.302E+02 -.495E+01   -.109E+01 -.596E+00 -.185E+00   0.502E-03 -.291E-03 0.986E-04
   -.279E+02 0.318E+02 -.271E+01   0.268E+02 -.325E+02 0.286E+01   0.109E+01 0.718E+00 -.158E+00   -.202E-03 0.213E-03 -.608E-04
   -.299E+02 0.270E+02 0.428E+01   0.287E+02 -.275E+02 -.416E+01   0.121E+01 0.504E+00 -.118E+00   0.181E-04 -.220E-05 0.323E-03
   -.310E+02 0.286E+02 0.298E+01   0.298E+02 -.291E+02 -.288E+01   0.125E+01 0.566E+00 -.968E-01   0.223E-03 -.349E-03 0.548E-03
   0.358E+02 0.505E+00 -.485E+02   -.415E+02 -.104E+01 0.536E+02   0.569E+01 0.536E+00 -.515E+01   0.158E-04 -.165E-04 -.222E-03
   0.524E+00 0.265E+00 -.710E+02   -.589E+00 -.298E+00 0.789E+02   0.630E-01 0.332E-01 -.789E+01   0.420E-05 -.112E-04 -.697E-05
   0.863E+00 0.439E-01 -.754E+02   -.959E+00 -.423E-01 0.832E+02   0.953E-01 -.191E-02 -.786E+01   -.226E-05 0.113E-04 0.975E-04
   0.239E+01 0.196E+00 -.724E+02   -.280E+01 -.248E+00 0.801E+02   0.402E+00 0.516E-01 -.779E+01   0.158E-04 0.576E-05 -.130E-03
   -.995E+01 -.118E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.120E+01 -.123E+00 0.763E+01   0.344E-04 0.360E-04 -.968E-04
   0.242E+00 0.112E+00 -.748E+02   -.273E+00 -.124E+00 0.827E+02   0.285E-01 0.118E-01 -.786E+01   -.174E-05 0.388E-05 -.508E-05
 -----------------------------------------------------------------------------------------------
   0.159E+02 0.939E-01 -.900E+02   0.115E-12 0.535E-12 0.853E-13   -.158E+02 -.975E-01 0.900E+02   0.278E-02 -.433E-02 0.119E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75617      0.63254      0.49476         0.000113      0.002044      0.001096
      2.90996      0.73623      7.34853        -0.000846     -0.004458     -0.000102
      2.82428      0.66681     14.28190        -0.000801      0.001617     -0.001321
      2.06393      7.63538      6.32495        -0.001607      0.002137     -0.006336
      1.86040      7.53410     13.32581         0.002240      0.005688     -0.001556
      1.90634      7.56155     20.21417        -0.000218     -0.000866     -0.003255
      7.53856      2.14350      0.44236         0.003453      0.004650      0.000720
      7.46216      2.21364      7.30708        -0.001290      0.002169      0.001007
      7.53872      2.13650     14.26560        -0.003225      0.000614      0.001265
     -2.70108      6.10386      6.42247         0.002099      0.002394     -0.002438
     -2.64823      6.06883     13.33864        -0.002144      0.000391     -0.000177
     -2.69659      6.10821     20.22852         0.000804     -0.000567     -0.001500
      3.95653      5.44624      0.42036        -0.003029     -0.000669     -0.005958
      3.95997      5.33157      7.29748         0.001801     -0.001354      0.000758
      3.95414      5.45352     14.25855         0.001916     -0.002346      0.001432
      0.83646      2.88683      6.43045        -0.004070     -0.001710     -0.002170
      0.83134      2.94827     13.35049         0.002456     -0.001687     -0.006258
      0.81396      2.87369     20.23654        -0.001149      0.001461      0.001314
      1.82429      7.52786      3.83420        -0.004018     -0.000527      0.002007
      1.95051      7.59428     10.82569        -0.003062     -0.000967     -0.003829
      1.90595      7.57337     17.71172        -0.000009     -0.002721      0.002144
      2.95181      0.73095      2.99510         0.008037     -0.000604     -0.007149
      2.90307      0.71595      9.85394         0.003803     -0.000628     -0.004110
      2.92060      0.72569     16.78286        -0.001259     -0.001055      0.003147
     -2.81368      6.21442      3.92533         0.001992      0.001864      0.004281
     -2.80139      6.19243     10.84602         0.000489     -0.002867      0.004088
     -2.76623      6.17074     17.72649        -0.001806     -0.001920      0.003469
      7.46263      2.14897      2.94130         0.001257     -0.000555      0.000215
      7.60535      2.07055      9.80740        -0.001411     -0.002878     -0.000645
      7.49171      2.13166     16.76814         0.002237     -0.001060      0.001906
      0.85286      2.76494      3.93136         0.000155     -0.001584     -0.001126
      0.84547      2.74145     10.85913         0.000705      0.001640      0.003951
      0.83778      2.78399     17.73547         0.001454     -0.003042      0.001274
      3.94906      5.35834      2.91699         0.001577      0.002419      0.005631
      3.93983      5.55514      9.79175         0.001230      0.001461     -0.001152
      3.95148      5.41695     16.76179        -0.000020      0.000862     -0.002163
     -0.83813      4.03262      1.72043         0.000196      0.000970      0.000810
     -0.84280      4.04064      8.61416         0.003908      0.001653     -0.001329
     -0.84635      4.03304     15.53428        -0.002870     -0.001974      0.002314
      5.63936      4.24164      5.12744         0.001596      0.001969     -0.001869
      5.62034      4.24455     12.05117         0.001583     -0.001856      0.001971
      5.62987      4.24258     18.95210         0.000973     -0.002100      0.000581
      1.71366      5.50536      1.66097         0.003862     -0.003770     -0.001185
      1.71545      5.54274      8.54380        -0.001739      0.002981     -0.002857
      1.71346      5.51482     15.50610        -0.000043      0.000612     -0.000015
      3.08844      2.79156      5.17534         0.000327      0.001948      0.000510
      3.07461      2.74289     12.10011         0.002619     -0.000407      0.001868
      3.06460      2.73437     18.99580        -0.001007      0.003841      0.000822
     -0.86007      6.98982      1.71201         0.001719     -0.004523     -0.001782
     -0.87493      6.99006      8.59684        -0.001682      0.001878     -0.000165
     -0.84990      6.99135     15.52326         0.000113      0.005190      0.001830
      5.67463      1.29308      5.11860         0.000801     -0.001473     -0.001459
      5.65722      1.28173     12.07134         0.001755     -0.003098     -0.000539
      5.64435      1.28100     18.96840         0.000309      0.001197      0.000485
      5.00354      1.03537      1.59398         0.000928      0.004223      0.001559
      5.06657      1.00557      8.60549        -0.001238      0.001215     -0.000898
      5.02553      1.03441     15.46461        -0.003195     -0.003638     -0.001826
     -0.21870      7.26643      5.25609        -0.000467      0.002259      0.004029
     -0.25142      7.24968     12.00844         0.003671      0.004095      0.000364
     -0.24978      7.24441     18.96905        -0.000104      0.001602      0.000256
      6.15172      3.85594      1.66382         0.004265     -0.001554      0.002243
      6.15458      3.82606      8.70800        -0.002127     -0.004261     -0.000525
      6.14943      3.83241     15.50801        -0.000738      0.003139     -0.001638
     -1.36126      4.48771      5.05649        -0.000104      0.000694      0.003473
     -1.37075      4.42385     11.95267         0.000032      0.000855     -0.000767
     -1.36659      4.44060     18.91593        -0.003070     -0.000741     -0.002468
      3.14833      3.37935      1.62135        -0.002469      0.001040     -0.001045
      3.15433      3.41719      8.69119         0.001305      0.003690     -0.001643
      3.16720      3.40241     15.49229        -0.000649      0.001197      0.000423
      1.60016      4.86980      5.10684         0.002839     -0.000545      0.002381
      1.64394      4.86931     11.96927        -0.001449     -0.003254     -0.001611
      1.62271      4.85822     18.93690         0.004150     -0.001371      0.001238
      4.75067      8.26776      1.96778        -0.000120      0.000433     -0.001507
      0.05633      0.00150      8.32842        -0.010921     -0.000860     -0.003965
      0.00451     -0.00056     15.73368        -0.002063     -0.000020      0.000544
      4.67861      8.26493      5.28007        -0.005144      0.000734      0.005419
      0.00802      0.00182     12.43337        -0.000308      0.000490      0.001044
      4.77348      8.27117     19.19255         0.002985     -0.000874      0.002911
      1.17600      2.05996      1.69485        -0.000906      0.002518      0.002551
      1.20360      2.06208      8.64030        -0.001655     -0.000644     -0.002508
      1.20312      2.07826     15.50884         0.001479      0.001130     -0.000990
      3.60984      6.05746      5.07744         0.004046      0.001003      0.006086
      3.60445      6.23008     12.03943        -0.002028      0.000439     -0.002208
      3.57719      6.19895     18.94287         0.001520     -0.001657      0.000248
      7.14671      0.01156      1.66546         0.000437      0.000849      0.001701
      2.45694      8.26322      8.61036         0.001883      0.000471      0.001267
      2.38001      8.27153     15.49739        -0.004390     -0.000956     -0.006154
      2.34721      0.00845      5.17981        -0.001118     -0.001917      0.002129
     -2.40804      8.27178     12.05667         0.000733     -0.000634     -0.004739
      2.39094      0.00381     18.96726         0.002363     -0.001079     -0.000369
     -3.58812      6.22180      1.67532        -0.000735     -0.003533      0.000544
     -3.57982      6.20371      8.62586        -0.001430     -0.000389     -0.000656
     -3.57005      6.19575     15.49984         0.001637     -0.000378     -0.001718
     -1.20755      2.15854      5.10526         0.000507     -0.004666      0.006885
     -1.16865      2.04764     12.04999        -0.000853      0.001466     -0.001584
     -1.19618      2.07607     18.95401         0.001793      0.001534     -0.000706
     -0.03487      5.48126      6.87676        -0.001672     -0.005154      0.009225
     -0.00495      5.49845     13.77413        -0.000924      0.000925     -0.003530
     -0.01547      5.49671     20.69573        -0.001127     -0.001740      0.005522
      4.81054      2.76579      6.88195         0.000143     -0.000552      0.002188
      4.79816      2.77452     13.77496        -0.000244      0.001740     -0.003880
      4.80303      2.78615     20.66193         0.002929      0.002879      0.002373
      4.76674      2.72932      3.40281         0.000307     -0.001966      0.003071
      4.75881      2.71037     10.36333        -0.001468      0.001037     -0.003980
      4.76702      2.74175     17.23924        -0.001276     -0.001715     -0.002451
      0.05108      5.59066      3.39857        -0.001511      0.001848      0.002082
      0.02516      5.54142     10.29176        -0.000756      0.001118     -0.002027
      0.01765      5.53104     17.21807         0.000099     -0.000865     -0.006244
      3.65810      0.24658      1.69783        -0.004588     -0.001657      0.004834
      3.69615      0.25389      8.59833         0.000881     -0.001360     -0.000576
      3.67509      0.24793     15.51172         0.004762     -0.000942      0.005332
      1.13723      8.03471      5.13508         0.003292      0.006517     -0.003386
      1.10675      8.01981     12.06006        -0.001042     -0.007926      0.006902
      1.10545      8.02188     18.96741         0.002416      0.002304      0.003973
      7.50079      3.06977      1.69109        -0.002320     -0.001136     -0.004914
      7.51102      3.05603      8.61108        -0.001492      0.003291     -0.001534
      7.50501      3.05444     15.51962         0.007266      0.000761      0.004102
     -2.72868      5.24138      5.13208         0.001806     -0.001475     -0.008285
     -2.71745      5.20979     12.04698        -0.002017      0.001976     -0.002727
     -2.72024      5.22097     18.95479         0.002640      0.003680     -0.002105
      3.15467      4.93998      1.65059         0.005786     -0.001834     -0.005352
      3.16028      4.97506      8.58096        -0.005507     -0.004360      0.002095
      3.16196      4.96560     15.50374         0.000076      0.001688      0.003241
      1.62794      3.30665      5.16306         0.003160      0.002184     -0.003390
      1.63281      3.31103     12.07054        -0.004819     -0.000189      0.005317
      1.61880      3.29588     18.97732         0.001336     -0.002690     -0.000641
      3.95263      8.19642      5.93970        -0.001274     -0.000377     -0.004567
     -0.00020     -0.00236     13.41151        -0.001705      0.000368      0.004034
      4.76117      8.27130     20.17070        -0.000878     -0.000200      0.002536
      4.69899      8.26111      2.94850         0.000524     -0.000666     -0.001379
      0.20671      0.01706      7.35801        -0.009034      0.001828     -0.003909
     -4.77551      8.27030     16.71209        -0.003335      0.000179      0.001838
 -----------------------------------------------------------------------------------
    total drift:                                0.008081     -0.007892      0.004343


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61420023 eV

  energy  without entropy=     -934.61420023  energy(sigma->0) =     -934.61420023
 
 d Force = 0.3519787E-04[ 0.850E-05, 0.619E-04]  d Energy = 0.3984729E-04-0.465E-05
 d Force = 0.5703624E-01[ 0.567E-01, 0.573E-01]  d Ewald  = 0.5703806E-01-0.182E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.56279      0.69399     -0.48960
      0.69399    -43.38228     -0.20910
     -0.48960     -0.20910    -45.81537
  FORCES: max atom, RMS     0.011650    0.004770
  FORCE total and by dimension    0.054805    0.010921
  Stress total and by dimension   79.024173   47.562791


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


    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   :      61352.88 KBytes
  max/ min on nodes  :       5747.63       4788.20

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.12: real time    9.17


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.84: real time    1.85
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.93: real time    1.94

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.2444389E-04  (-0.4702535E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609644 magnetization 

 Broyden mixing:
  rms(total) = 0.25558E-02    rms(broyden)= 0.25504E-02
  rms(prec ) = 0.25787E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.45311993
  -Hartree energ DENC   =    -17285.48024781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60710373
  PAW double counting   =    101740.98031828  -101737.24429976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.67138247
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61422558 eV

  energy without entropy =     -934.61422558  energy(sigma->0) =     -934.61422558


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




----------------------------------------- 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    0.73: 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  :  4183
 total energy-change (2. order) :-0.1342256E-04  (-0.1518653E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609156 magnetization 

 Broyden mixing:
  rms(total) = 0.83857E-03    rms(broyden)= 0.83663E-03
  rms(prec ) = 0.87531E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0862
  1.0862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.45311993
  -Hartree energ DENC   =    -17285.50595682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60887828
  PAW double counting   =    101743.17529392  -101739.43939991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64733693
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61423900 eV

  energy without entropy =     -934.61423900  energy(sigma->0) =     -934.61423900


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




----------------------------------------- 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    0.65: 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  :  3587
 total energy-change (2. order) : 0.1654073E-05  (-0.5277474E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609489 magnetization 

 Broyden mixing:
  rms(total) = 0.45218E-03    rms(broyden)= 0.45185E-03
  rms(prec ) = 0.47314E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5390
  1.0080  2.0701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.45311993
  -Hartree energ DENC   =    -17285.50951676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60899746
  PAW double counting   =    101743.75406333  -101740.01861108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64345276
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61423735 eV

  energy without entropy =     -934.61423735  energy(sigma->0) =     -934.61423735


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




----------------------------------------- Iteration   27(   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    0.54: real time    0.54
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.05

 eigenvalue-minimisations  :  2714
 total energy-change (2. order) : 0.2015731E-06  (-0.2241744E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8609489 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.45311993
  -Hartree energ DENC   =    -17285.51068205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60895726
  PAW double counting   =    101744.42163012  -101740.68668293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64174200
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61423715 eV

  energy without entropy =     -934.61423715  energy(sigma->0) =     -934.61423715


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




 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 -71.4952       2 -71.4852       3 -71.4742       4 -71.5836       5 -71.4639
       6 -71.4790       7 -71.5208       8 -71.4704       9 -71.4853      10 -71.5391
      11 -71.4555      12 -71.4708      13 -71.5350      14 -71.4762      15 -71.4846
      16 -71.5197      17 -71.4782      18 -71.4691      19 -71.5004      20 -71.5076
      21 -71.5156      22 -71.4849      23 -71.4959      24 -71.4587      25 -71.5711
      26 -71.4987      27 -71.4978      28 -71.5086      29 -71.5022      30 -71.4659
      31 -71.5439      32 -71.5021      33 -71.4884      34 -71.5414      35 -71.4744
      36 -71.4576      37 -71.7153      38 -71.7372      39 -71.6924      40 -71.7816
      41 -71.7163      42 -71.7268      43 -71.7397      44 -71.7327      45 -71.6915
      46 -71.7493      47 -71.7292      48 -71.7236      49 -71.7326      50 -71.7282
      51 -71.6910      52 -71.6866      53 -71.7426      54 -71.7280      55 -71.7133
      56 -71.7001      57 -71.6869      58 -71.6900      59 -71.6971      60 -71.7079
      61 -71.7059      62 -71.6983      63 -71.6897      64 -71.8132      65 -71.6843
      66 -71.7050      67 -71.7064      68 -71.6924      69 -71.6870      70 -71.7743
      71 -71.6976      72 -71.7005      73 -71.1036      74 -71.0110      75 -71.1929
      76 -71.2635      77 -71.0815      78 -71.2042      79 -44.6219      80 -44.5757
      81 -44.6010      82 -44.7285      83 -44.6094      84 -44.5984      85 -44.5998
      86 -44.6637      87 -44.6109      88 -44.8469      89 -44.5996      90 -44.6170
      91 -44.6392      92 -44.5522      93 -44.6019      94 -44.6365      95 -44.6039
      96 -44.6000      97 -44.8587      98 -44.9336      99 -44.9144     100 -44.9370
     101 -44.8020     102 -44.8027     103 -44.9251     104 -44.8691     105 -44.8893
     106 -44.8409     107 -44.8608     108 -44.8174     109 -86.5565     110 -86.5512
     111 -86.5245     112 -86.5718     113 -86.5477     114 -86.5534     115 -86.5554
     116 -86.5492     117 -86.5294     118 -86.6186     119 -86.5366     120 -86.5458
     121 -86.5727     122 -86.5429     123 -86.5260     124 -86.5883     125 -86.5462
     126 -86.5441     127 -36.0946     128 -35.7488     129 -35.9422     130 -35.6692
     131 -35.6291     132 -35.9181
 
 
 
 E-fermi :   2.0609     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0488      2.00000
      2     -36.0413      2.00000
      3     -36.0329      2.00000
      4     -36.0274      2.00000
      5     -36.0040      2.00000
      6     -35.9893      2.00000
      7     -35.9884      2.00000
      8     -35.9737      2.00000
      9     -35.9592      2.00000
     10     -35.9570      2.00000
     11     -35.9366      2.00000
     12     -35.9258      2.00000
     13     -35.9224      2.00000
     14     -35.8575      2.00000
     15     -35.7833      2.00000
     16     -35.7686      2.00000
     17     -35.7617      2.00000
     18     -35.7452      2.00000
     19     -35.7408      2.00000
     20     -35.7358      2.00000
     21     -35.7314      2.00000
     22     -35.7274      2.00000
     23     -35.7269      2.00000
     24     -35.7264      2.00000
     25     -35.7255      2.00000
     26     -35.7248      2.00000
     27     -35.7237      2.00000
     28     -35.7217      2.00000
     29     -35.7012      2.00000
     30     -35.6790      2.00000
     31     -18.3419      2.00000
     32     -18.3088      2.00000
     33     -18.3060      2.00000
     34     -18.2950      2.00000
     35     -18.2710      2.00000
     36     -18.2590      2.00000
     37     -18.2542      2.00000
     38     -18.2499      2.00000
     39     -18.2430      2.00000
     40     -18.2247      2.00000
     41     -18.2188      2.00000
     42     -18.1782      2.00000
     43     -18.1682      2.00000
     44     -18.1589      2.00000
     45     -18.1547      2.00000
     46     -18.1421      2.00000
     47     -18.0725      2.00000
     48     -18.0646      2.00000
     49     -17.5660      2.00000
     50     -17.4492      2.00000
     51     -17.4475      2.00000
     52     -17.3318      2.00000
     53     -17.2913      2.00000
     54     -17.2721      2.00000
     55     -17.2554      2.00000
     56     -17.2513      2.00000
     57     -17.2378      2.00000
     58     -17.2333      2.00000
     59     -17.2247      2.00000
     60     -17.2238      2.00000
     61     -17.2188      2.00000
     62     -17.2018      2.00000
     63     -17.1918      2.00000
     64     -17.1834      2.00000
     65     -17.1818      2.00000
     66     -17.1630      2.00000
     67     -17.1597      2.00000
     68     -17.1525      2.00000
     69     -17.1316      2.00000
     70     -17.1242      2.00000
     71     -17.1153      2.00000
     72     -17.1107      2.00000
     73     -17.0972      2.00000
     74     -17.0901      2.00000
     75     -17.0836      2.00000
     76     -17.0801      2.00000
     77     -17.0761      2.00000
     78     -17.0731      2.00000
     79     -17.0657      2.00000
     80     -17.0564      2.00000
     81     -17.0553      2.00000
     82     -17.0510      2.00000
     83     -17.0432      2.00000
     84     -17.0398      2.00000
     85     -17.0370      2.00000
     86     -17.0331      2.00000
     87     -17.0256      2.00000
     88     -17.0058      2.00000
     89     -16.9966      2.00000
     90     -16.9839      2.00000
     91     -16.9763      2.00000
     92     -16.9637      2.00000
     93     -16.9610      2.00000
     94     -16.9540      2.00000
     95     -16.9367      2.00000
     96     -16.9148      2.00000
     97     -16.9003      2.00000
     98     -16.8974      2.00000
     99     -16.8941      2.00000
    100     -16.8909      2.00000
    101     -16.8887      2.00000
    102     -16.8856      2.00000
    103     -16.8778      2.00000
    104     -16.8751      2.00000
    105     -16.8708      2.00000
    106     -16.8694      2.00000
    107     -16.8655      2.00000
    108     -16.8583      2.00000
    109     -16.8566      2.00000
    110     -16.8520      2.00000
    111     -16.8466      2.00000
    112     -16.8377      2.00000
    113     -16.8357      2.00000
    114     -16.8330      2.00000
    115     -16.8235      2.00000
    116     -16.8088      2.00000
    117     -16.8016      2.00000
    118     -16.7968      2.00000
    119     -16.7927      2.00000
    120     -16.7833      2.00000
    121     -16.7737      2.00000
    122     -16.7434      2.00000
    123     -16.7305      2.00000
    124     -16.7061      2.00000
    125     -16.6967      2.00000
    126     -16.6927      2.00000
    127     -16.6866      2.00000
    128     -16.6832      2.00000
    129     -16.6820      2.00000
    130     -16.6738      2.00000
    131     -16.6429      2.00000
    132     -16.6423      2.00000
    133     -16.6364      2.00000
    134     -16.6268      2.00000
    135     -16.6107      2.00000
    136     -16.6029      2.00000
    137     -16.5983      2.00000
    138     -16.5950      2.00000
    139     -15.5905      2.00000
    140     -15.4558      2.00000
    141     -15.4450      2.00000
    142     -15.4392      2.00000
    143     -15.4236      2.00000
    144     -15.3937      2.00000
    145     -15.3844      2.00000
    146     -15.3811      2.00000
    147     -15.3761      2.00000
    148     -15.3721      2.00000
    149     -15.3628      2.00000
    150     -15.3460      2.00000
    151     -15.3257      2.00000
    152     -15.3239      2.00000
    153     -15.3135      2.00000
    154     -15.3063      2.00000
    155     -15.2766      2.00000
    156     -15.2544      2.00000
    157     -15.2442      2.00000
    158     -15.2333      2.00000
    159     -15.2306      2.00000
    160     -15.2261      2.00000
    161     -15.2074      2.00000
    162     -15.2063      2.00000
    163     -15.2019      2.00000
    164     -15.1966      2.00000
    165     -15.1891      2.00000
    166     -15.1857      2.00000
    167     -15.1850      2.00000
    168     -15.1761      2.00000
    169     -15.1717      2.00000
    170     -15.1693      2.00000
    171     -15.1643      2.00000
    172     -15.1562      2.00000
    173     -15.1454      2.00000
    174     -15.1420      2.00000
    175     -15.1297      2.00000
    176     -15.1010      2.00000
    177     -15.0965      2.00000
    178     -15.0921      2.00000
    179     -15.0890      2.00000
    180     -15.0853      2.00000
    181     -15.0810      2.00000
    182     -15.0575      2.00000
    183     -15.0554      2.00000
    184     -15.0489      2.00000
    185     -15.0429      2.00000
    186     -15.0377      2.00000
    187     -15.0324      2.00000
    188     -15.0140      2.00000
    189     -15.0096      2.00000
    190     -14.9562      2.00000
    191     -14.9488      2.00000
    192     -14.9349      2.00000
    193     -14.9051      2.00000
    194     -14.8039      2.00000
    195     -14.7514      2.00000
    196     -14.6583      2.00000
    197     -14.6498      2.00000
    198     -14.5294      2.00000
    199      -5.3332      2.00000
    200      -5.1884      2.00000
    201      -5.1787      2.00000
    202      -5.0071      2.00000
    203      -5.0048      2.00000
    204      -4.9396      2.00000
    205      -4.9309      2.00000
    206      -4.9230      2.00000
    207      -4.9123      2.00000
    208      -4.9057      2.00000
    209      -4.8961      2.00000
    210      -4.8595      2.00000
    211      -4.8480      2.00000
    212      -4.8303      2.00000
    213      -4.8287      2.00000
    214      -4.8250      2.00000
    215      -4.8132      2.00000
    216      -4.8092      2.00000
    217      -3.2030      2.00000
    218      -3.1360      2.00000
    219      -3.0853      2.00000
    220      -3.0738      2.00000
    221      -3.0389      2.00000
    222      -3.0276      2.00000
    223      -3.0257      2.00000
    224      -3.0184      2.00000
    225      -3.0105      2.00000
    226      -2.9971      2.00000
    227      -2.9922      2.00000
    228      -2.9873      2.00000
    229      -2.9812      2.00000
    230      -2.9771      2.00000
    231      -2.9603      2.00000
    232      -2.9336      2.00000
    233      -2.9286      2.00000
    234      -2.9254      2.00000
    235      -2.8717      2.00000
    236      -2.8577      2.00000
    237      -2.7996      2.00000
    238      -2.7853      2.00000
    239      -2.7768      2.00000
    240      -2.7554      2.00000
    241      -2.7504      2.00000
    242      -2.7224      2.00000
    243      -2.7032      2.00000
    244      -2.6576      2.00000
    245      -2.6544      2.00000
    246      -2.6429      2.00000
    247      -2.6400      2.00000
    248      -2.6271      2.00000
    249      -2.6063      2.00000
    250      -2.6014      2.00000
    251      -2.5763      2.00000
    252      -2.5672      2.00000
    253      -2.5556      2.00000
    254      -2.5493      2.00000
    255      -2.5447      2.00000
    256      -2.5435      2.00000
    257      -2.4972      2.00000
    258      -2.4808      2.00000
    259      -2.4794      2.00000
    260      -2.4724      2.00000
    261      -2.4627      2.00000
    262      -2.4576      2.00000
    263      -2.4402      2.00000
    264      -2.4344      2.00000
    265      -2.4327      2.00000
    266      -2.4223      2.00000
    267      -2.4084      2.00000
    268      -2.4072      2.00000
    269      -2.3833      2.00000
    270      -2.3580      2.00000
    271      -2.3397      2.00000
    272      -2.2972      2.00000
    273      -2.2735      2.00000
    274      -2.0898      2.00000
    275      -2.0033      2.00000
    276      -1.7900      2.00000
    277      -1.1182      2.00000
    278      -1.1003      2.00000
    279      -1.0684      2.00000
    280      -1.0568      2.00000
    281      -1.0509      2.00000
    282      -1.0211      2.00000
    283      -0.8958      2.00000
    284      -0.8748      2.00000
    285      -0.8695      2.00000
    286      -0.8627      2.00000
    287      -0.7950      2.00000
    288      -0.7897      2.00000
    289      -0.7497      2.00000
    290      -0.7431      2.00000
    291      -0.7204      2.00000
    292      -0.6969      2.00000
    293      -0.6912      2.00000
    294      -0.6875      2.00000
    295      -0.6809      2.00000
    296      -0.6628      2.00000
    297      -0.6528      2.00000
    298      -0.6175      2.00000
    299      -0.5375      2.00000
    300      -0.5223      2.00000
    301      -0.5171      2.00000
    302      -0.5126      2.00000
    303      -0.5010      2.00000
    304      -0.4958      2.00000
    305      -0.4888      2.00000
    306      -0.4709      2.00000
    307      -0.4665      2.00000
    308      -0.4648      2.00000
    309      -0.4626      2.00000
    310      -0.4486      2.00000
    311      -0.4315      2.00000
    312      -0.4072      2.00000
    313      -0.3999      2.00000
    314      -0.3923      2.00000
    315      -0.3791      2.00000
    316      -0.3642      2.00000
    317      -0.3489      2.00000
    318      -0.3450      2.00000
    319      -0.3403      2.00000
    320      -0.3305      2.00000
    321      -0.3170      2.00000
    322      -0.2979      2.00000
    323      -0.2875      2.00000
    324      -0.2782      2.00000
    325      -0.2669      2.00000
    326      -0.2656      2.00000
    327      -0.2546      2.00000
    328      -0.2443      2.00000
    329      -0.0673      2.00000
    330      -0.0594      2.00000
    331       0.0067      2.00000
    332       0.0171      2.00000
    333       0.0372      2.00000
    334       0.0381      2.00000
    335       0.0454      2.00000
    336       0.0485      2.00000
    337       0.0540      2.00000
    338       0.0835      2.00000
    339       0.0980      2.00000
    340       0.1115      2.00000
    341       0.1199      2.00000
    342       0.1357      2.00000
    343       0.1394      2.00000
    344       0.1756      2.00000
    345       0.1812      2.00000
    346       0.1853      2.00000
    347       0.1905      2.00000
    348       0.1992      2.00000
    349       0.2017      2.00000
    350       0.2065      2.00000
    351       0.2306      2.00000
    352       0.2440      2.00000
    353       0.2565      2.00000
    354       0.2624      2.00000
    355       0.2707      2.00000
    356       0.2801      2.00000
    357       0.2932      2.00000
    358       0.2971      2.00000
    359       0.3797      2.00000
    360       0.3961      2.00000
    361       0.4085      2.00000
    362       0.4102      2.00000
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    364       0.4568      2.00000
    365       0.4901      2.00000
    366       0.6819      2.00000
    367       0.8767      2.00000
    368       0.9275      2.00000
    369       0.9322      2.00000
    370       0.9425      2.00000
    371       0.9569      2.00000
    372       0.9679      2.00000
    373       0.9736      2.00000
    374       0.9991      2.00000
    375       1.0016      2.00000
    376       1.0162      2.00000
    377       1.0348      2.00000
    378       1.0432      2.00000
    379       1.0636      2.00000
    380       1.1251      2.00000
    381       1.1429      2.00000
    382       1.1890      2.00000
    383       1.1949      2.00000
    384       1.2038      2.00000
    385       1.2329      2.00000
    386       1.2383      2.00000
    387       1.2460      2.00000
    388       1.2489      2.00000
    389       1.2544      2.00000
    390       1.2617      2.00000
    391       1.2664      2.00000
    392       1.2713      2.00000
    393       1.2825      2.00000
    394       1.2870      2.00000
    395       1.3015      2.00000
    396       1.3074      2.00000
    397       1.3203      2.00000
    398       1.3271      2.00000
    399       1.3536      2.00000
    400       1.3718      2.00000
    401       1.3789      2.00000
    402       1.4062      2.00000
    403       1.4116      2.00000
    404       1.4247      2.00000
    405       1.4270      2.00000
    406       1.4384      2.00000
    407       1.4613      2.00000
    408       1.4775      2.00000
    409       1.4856      2.00000
    410       1.5243      2.00000
    411       1.5336      2.00000
    412       1.5400      2.00000
    413       1.5722      2.00000
    414       1.5852      2.00000
    415       1.6320      2.00000
    416       1.6359      2.00000
    417       1.6477      2.00000
    418       1.6520      2.00000
    419       1.6574      2.00000
    420       1.6796      2.00000
    421       1.6885      2.00000
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    424       1.7027      2.00000
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    426       1.7288      2.00000
    427       1.7405      2.00000
    428       1.7461      2.00000
    429       1.7625      2.00000
    430       1.7837      2.00000
    431       1.8007      2.00000
    432       1.8064      2.00000
    433       7.1313      0.00000
    434       7.7434      0.00000
    435       7.7945      0.00000
    436       8.1719      0.00000
    437       8.4079      0.00000
    438       8.4499      0.00000
    439       8.4936      0.00000
    440       8.5047      0.00000
    441       8.5405      0.00000
    442       8.5506      0.00000
    443       8.5686      0.00000
    444       8.5849      0.00000
    445       8.5909      0.00000
    446       8.6182      0.00000
    447       8.6337      0.00000
    448       8.6617      0.00000
    449       8.6875      0.00000
    450       8.7021      0.00000
    451       8.7221      0.00000
    452       8.7286      0.00000
    453       8.7343      0.00000
    454       8.7393      0.00000
    455       8.7734      0.00000
    456       8.8220      0.00000
    457       8.8847      0.00000
    458       8.9321      0.00000
    459       8.9473      0.00000
    460       8.9609      0.00000
    461       9.0175      0.00000
    462       9.0261      0.00000
    463       9.0403      0.00000
    464       9.0440      0.00000
    465       9.0506      0.00000
    466       9.0718      0.00000
    467       9.0757      0.00000
    468       9.0843      0.00000
    469       9.0921      0.00000
    470       9.1211      0.00000
    471       9.1457      0.00000
    472       9.1550      0.00000
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    474       9.2012      0.00000
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    476       9.2337      0.00000
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    478       9.2481      0.00000
    479       9.2579      0.00000
    480       9.2607      0.00000
    481       9.2730      0.00000
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    500       9.5636      0.00000
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    511       9.6751      0.00000
    512       9.6798      0.00000
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    519       9.7753      0.00000
    520       9.7954      0.00000
    521       9.8182      0.00000
    522       9.8749      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0488      2.00000
      2     -36.0413      2.00000
      3     -36.0329      2.00000
      4     -36.0274      2.00000
      5     -36.0040      2.00000
      6     -35.9893      2.00000
      7     -35.9884      2.00000
      8     -35.9737      2.00000
      9     -35.9592      2.00000
     10     -35.9570      2.00000
     11     -35.9366      2.00000
     12     -35.9258      2.00000
     13     -35.9224      2.00000
     14     -35.8575      2.00000
     15     -35.7833      2.00000
     16     -35.7686      2.00000
     17     -35.7617      2.00000
     18     -35.7452      2.00000
     19     -35.7408      2.00000
     20     -35.7358      2.00000
     21     -35.7315      2.00000
     22     -35.7274      2.00000
     23     -35.7270      2.00000
     24     -35.7264      2.00000
     25     -35.7255      2.00000
     26     -35.7248      2.00000
     27     -35.7237      2.00000
     28     -35.7217      2.00000
     29     -35.7012      2.00000
     30     -35.6790      2.00000
     31     -18.3421      2.00000
     32     -18.3079      2.00000
     33     -18.3037      2.00000
     34     -18.2918      2.00000
     35     -18.2868      2.00000
     36     -18.2763      2.00000
     37     -18.2704      2.00000
     38     -18.2542      2.00000
     39     -18.2285      2.00000
     40     -18.2211      2.00000
     41     -18.2182      2.00000
     42     -18.2053      2.00000
     43     -18.1671      2.00000
     44     -18.1603      2.00000
     45     -18.1313      2.00000
     46     -18.1245      2.00000
     47     -18.1161      2.00000
     48     -18.0281      2.00000
     49     -17.4199      2.00000
     50     -17.3982      2.00000
     51     -17.3721      2.00000
     52     -17.3643      2.00000
     53     -17.3494      2.00000
     54     -17.3454      2.00000
     55     -17.3104      2.00000
     56     -17.2503      2.00000
     57     -17.2389      2.00000
     58     -17.2282      2.00000
     59     -17.2215      2.00000
     60     -17.2201      2.00000
     61     -17.2151      2.00000
     62     -17.2033      2.00000
     63     -17.1930      2.00000
     64     -17.1888      2.00000
     65     -17.1721      2.00000
     66     -17.1666      2.00000
     67     -17.1546      2.00000
     68     -17.1506      2.00000
     69     -17.1434      2.00000
     70     -17.1357      2.00000
     71     -17.1271      2.00000
     72     -17.1219      2.00000
     73     -17.1183      2.00000
     74     -17.1121      2.00000
     75     -17.1012      2.00000
     76     -17.0956      2.00000
     77     -17.0843      2.00000
     78     -17.0726      2.00000
     79     -17.0606      2.00000
     80     -17.0502      2.00000
     81     -17.0486      2.00000
     82     -17.0472      2.00000
     83     -17.0430      2.00000
     84     -17.0367      2.00000
     85     -17.0286      2.00000
     86     -17.0180      2.00000
     87     -17.0006      2.00000
     88     -16.9964      2.00000
     89     -16.9896      2.00000
     90     -16.9832      2.00000
     91     -16.9768      2.00000
     92     -16.9647      2.00000
     93     -16.9532      2.00000
     94     -16.9401      2.00000
     95     -16.9331      2.00000
     96     -16.9280      2.00000
     97     -16.9146      2.00000
     98     -16.9060      2.00000
     99     -16.9013      2.00000
    100     -16.8947      2.00000
    101     -16.8924      2.00000
    102     -16.8890      2.00000
    103     -16.8797      2.00000
    104     -16.8785      2.00000
    105     -16.8699      2.00000
    106     -16.8684      2.00000
    107     -16.8602      2.00000
    108     -16.8568      2.00000
    109     -16.8499      2.00000
    110     -16.8441      2.00000
    111     -16.8403      2.00000
    112     -16.8377      2.00000
    113     -16.8335      2.00000
    114     -16.8235      2.00000
    115     -16.8136      2.00000
    116     -16.8092      2.00000
    117     -16.8018      2.00000
    118     -16.7949      2.00000
    119     -16.7942      2.00000
    120     -16.7814      2.00000
    121     -16.7766      2.00000
    122     -16.7569      2.00000
    123     -16.7406      2.00000
    124     -16.7291      2.00000
    125     -16.7217      2.00000
    126     -16.7056      2.00000
    127     -16.6944      2.00000
    128     -16.6727      2.00000
    129     -16.6585      2.00000
    130     -16.6508      2.00000
    131     -16.6417      2.00000
    132     -16.6369      2.00000
    133     -16.6251      2.00000
    134     -16.6209      2.00000
    135     -16.6167      2.00000
    136     -16.6101      2.00000
    137     -16.6010      2.00000
    138     -16.5986      2.00000
    139     -15.5225      2.00000
    140     -15.4878      2.00000
    141     -15.4395      2.00000
    142     -15.4283      2.00000
    143     -15.4263      2.00000
    144     -15.4200      2.00000
    145     -15.3933      2.00000
    146     -15.3854      2.00000
    147     -15.3799      2.00000
    148     -15.3550      2.00000
    149     -15.3487      2.00000
    150     -15.3453      2.00000
    151     -15.3388      2.00000
    152     -15.3310      2.00000
    153     -15.3197      2.00000
    154     -15.3152      2.00000
    155     -15.3064      2.00000
    156     -15.3001      2.00000
    157     -15.2755      2.00000
    158     -15.2609      2.00000
    159     -15.2549      2.00000
    160     -15.2477      2.00000
    161     -15.2235      2.00000
    162     -15.2182      2.00000
    163     -15.2126      2.00000
    164     -15.2071      2.00000
    165     -15.2055      2.00000
    166     -15.1901      2.00000
    167     -15.1845      2.00000
    168     -15.1799      2.00000
    169     -15.1740      2.00000
    170     -15.1623      2.00000
    171     -15.1428      2.00000
    172     -15.1292      2.00000
    173     -15.1190      2.00000
    174     -15.1093      2.00000
    175     -15.1062      2.00000
    176     -15.0996      2.00000
    177     -15.0887      2.00000
    178     -15.0809      2.00000
    179     -15.0757      2.00000
    180     -15.0714      2.00000
    181     -15.0701      2.00000
    182     -15.0577      2.00000
    183     -15.0561      2.00000
    184     -15.0477      2.00000
    185     -15.0442      2.00000
    186     -15.0412      2.00000
    187     -15.0325      2.00000
    188     -15.0084      2.00000
    189     -14.9987      2.00000
    190     -14.9758      2.00000
    191     -14.9501      2.00000
    192     -14.9082      2.00000
    193     -14.8882      2.00000
    194     -14.7808      2.00000
    195     -14.7490      2.00000
    196     -14.6558      2.00000
    197     -14.6490      2.00000
    198     -14.5243      2.00000
    199      -5.1987      2.00000
    200      -5.1306      2.00000
    201      -5.0895      2.00000
    202      -5.0795      2.00000
    203      -5.0220      2.00000
    204      -5.0048      2.00000
    205      -4.9959      2.00000
    206      -4.9467      2.00000
    207      -4.9325      2.00000
    208      -4.9218      2.00000
    209      -4.9139      2.00000
    210      -4.9059      2.00000
    211      -4.8508      2.00000
    212      -4.8484      2.00000
    213      -4.8242      2.00000
    214      -4.7980      2.00000
    215      -4.7890      2.00000
    216      -4.7407      2.00000
    217      -3.3201      2.00000
    218      -3.2601      2.00000
    219      -3.2375      2.00000
    220      -3.2143      2.00000
    221      -3.2013      2.00000
    222      -3.1906      2.00000
    223      -3.1449      2.00000
    224      -3.0175      2.00000
    225      -3.0006      2.00000
    226      -2.9906      2.00000
    227      -2.9714      2.00000
    228      -2.9677      2.00000
    229      -2.9535      2.00000
    230      -2.9267      2.00000
    231      -2.9034      2.00000
    232      -2.8816      2.00000
    233      -2.8709      2.00000
    234      -2.8640      2.00000
    235      -2.8606      2.00000
    236      -2.8475      2.00000
    237      -2.8401      2.00000
    238      -2.8330      2.00000
    239      -2.8118      2.00000
    240      -2.8045      2.00000
    241      -2.8012      2.00000
    242      -2.7928      2.00000
    243      -2.7328      2.00000
    244      -2.6774      2.00000
    245      -2.6623      2.00000
    246      -2.6505      2.00000
    247      -2.6340      2.00000
    248      -2.6327      2.00000
    249      -2.6217      2.00000
    250      -2.6089      2.00000
    251      -2.5937      2.00000
    252      -2.5816      2.00000
    253      -2.5647      2.00000
    254      -2.5409      2.00000
    255      -2.4918      2.00000
    256      -2.4757      2.00000
    257      -2.4642      2.00000
    258      -2.4586      2.00000
    259      -2.4469      2.00000
    260      -2.4384      2.00000
    261      -2.4334      2.00000
    262      -2.4201      2.00000
    263      -2.4081      2.00000
    264      -2.3884      2.00000
    265      -2.3643      2.00000
    266      -2.3571      2.00000
    267      -2.3428      2.00000
    268      -2.3357      2.00000
    269      -2.3278      2.00000
    270      -2.3178      2.00000
    271      -2.2632      2.00000
    272      -2.2563      2.00000
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    274      -2.0738      2.00000
    275      -1.9630      2.00000
    276      -1.7775      2.00000
    277      -1.0595      2.00000
    278      -0.9977      2.00000
    279      -0.9917      2.00000
    280      -0.9843      2.00000
    281      -0.9716      2.00000
    282      -0.9579      2.00000
    283      -0.9570      2.00000
    284      -0.8525      2.00000
    285      -0.8391      2.00000
    286      -0.8294      2.00000
    287      -0.7987      2.00000
    288      -0.7944      2.00000
    289      -0.7878      2.00000
    290      -0.7796      2.00000
    291      -0.7576      2.00000
    292      -0.6737      2.00000
    293      -0.6659      2.00000
    294      -0.6220      2.00000
    295      -0.6192      2.00000
    296      -0.5928      2.00000
    297      -0.5851      2.00000
    298      -0.5733      2.00000
    299      -0.5697      2.00000
    300      -0.5591      2.00000
    301      -0.5504      2.00000
    302      -0.5425      2.00000
    303      -0.5337      2.00000
    304      -0.4921      2.00000
    305      -0.4833      2.00000
    306      -0.4806      2.00000
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    309      -0.4639      2.00000
    310      -0.4575      2.00000
    311      -0.4434      2.00000
    312      -0.4266      2.00000
    313      -0.4180      2.00000
    314      -0.3989      2.00000
    315      -0.3934      2.00000
    316      -0.3573      2.00000
    317      -0.3503      2.00000
    318      -0.3339      2.00000
    319      -0.3262      2.00000
    320      -0.3196      2.00000
    321      -0.3115      2.00000
    322      -0.2882      2.00000
    323      -0.2796      2.00000
    324      -0.2567      2.00000
    325      -0.2513      2.00000
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    327      -0.2149      2.00000
    328      -0.2035      2.00000
    329      -0.1856      2.00000
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    331      -0.1077      2.00000
    332      -0.0906      2.00000
    333      -0.0616      2.00000
    334      -0.0521      2.00000
    335      -0.0381      2.00000
    336      -0.0342      2.00000
    337       0.0303      2.00000
    338       0.0424      2.00000
    339       0.0723      2.00000
    340       0.0973      2.00000
    341       0.1003      2.00000
    342       0.1038      2.00000
    343       0.1439      2.00000
    344       0.1518      2.00000
    345       0.1628      2.00000
    346       0.1685      2.00000
    347       0.1731      2.00000
    348       0.1802      2.00000
    349       0.2124      2.00000
    350       0.2187      2.00000
    351       0.2283      2.00000
    352       0.2325      2.00000
    353       0.2750      2.00000
    354       0.3062      2.00000
    355       0.3149      2.00000
    356       0.3236      2.00000
    357       0.3382      2.00000
    358       0.4235      2.00000
    359       0.4275      2.00000
    360       0.4479      2.00000
    361       0.4750      2.00000
    362       0.4841      2.00000
    363       0.5000      2.00000
    364       0.5109      2.00000
    365       0.5213      2.00000
    366       0.5639      2.00000
    367       0.8649      2.00000
    368       0.8987      2.00000
    369       0.9067      2.00000
    370       0.9200      2.00000
    371       0.9420      2.00000
    372       0.9680      2.00000
    373       1.0249      2.00000
    374       1.0438      2.00000
    375       1.0641      2.00000
    376       1.0855      2.00000
    377       1.0889      2.00000
    378       1.0998      2.00000
    379       1.1403      2.00000
    380       1.1577      2.00000
    381       1.1625      2.00000
    382       1.1771      2.00000
    383       1.1811      2.00000
    384       1.1963      2.00000
    385       1.2036      2.00000
    386       1.2151      2.00000
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    388       1.2357      2.00000
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    390       1.2465      2.00000
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    392       1.2814      2.00000
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    395       1.3179      2.00000
    396       1.3237      2.00000
    397       1.3380      2.00000
    398       1.3446      2.00000
    399       1.3468      2.00000
    400       1.3512      2.00000
    401       1.3775      2.00000
    402       1.3993      2.00000
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    411       1.5025      2.00000
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    414       1.5403      2.00000
    415       1.5565      2.00000
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    433       7.6909      0.00000
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    450       8.7389      0.00000
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    522       9.8618      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0488      2.00000
      2     -36.0413      2.00000
      3     -36.0329      2.00000
      4     -36.0274      2.00000
      5     -36.0040      2.00000
      6     -35.9893      2.00000
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    429       1.7957      2.00000
    430       1.8016      2.00000
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    432       1.8201      2.00000
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    470       9.1334      0.00000
    471       9.1452      0.00000
    472       9.1544      0.00000
    473       9.1779      0.00000
    474       9.1855      0.00000
    475       9.2050      0.00000
    476       9.2344      0.00000
    477       9.2387      0.00000
    478       9.2520      0.00000
    479       9.2556      0.00000
    480       9.2784      0.00000
    481       9.3067      0.00000
    482       9.3242      0.00000
    483       9.3273      0.00000
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    511       9.6765      0.00000
    512       9.6855      0.00000
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    514       9.7288      0.00000
    515       9.7358      0.00000
    516       9.7568      0.00000
    517       9.7618      0.00000
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    520       9.8194      0.00000
    521       9.8399      0.00000
    522       9.8747      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.383  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.178  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.030   0.373   0.084
  0.178   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.93488-16857.92085-15890.06529    27.52170    46.17890   -31.90636
  Hartree  5633.49886  5603.03326  6048.97938    13.21281    26.99023    -5.50693
  E(xc)   -4053.01098 -4053.26264 -4048.67187     0.09906     0.02423    -0.24687
  Local   -2090.42942 -2011.51903 -3348.74466   -39.09069   -72.86351    23.24168
  n-local -2179.82129 -2181.06565 -2195.74315    -0.16580     0.59963     1.01246
  augment  1163.47229  1164.39493  1164.61813    -0.03094    -0.10305     0.81655
  Kinetic 15117.71743 15134.02505 15064.87279    -0.85611    -1.04055    12.09180
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.54687   -43.35380   -45.79354     0.69003    -0.21410    -0.49766
  in kB     -46.49481   -42.39452   -44.78027     0.67476    -0.20937    -0.48665
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.550E+01 0.102E+03   -.116E+03 0.279E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   -.794E-04 0.111E-03 0.429E-03
   0.811E+02 -.294E+01 0.951E+02   -.976E+02 0.138E+02 -.122E+03   0.165E+02 -.108E+02 0.270E+02   0.348E-04 0.567E-04 0.187E-03
   0.930E+02 0.486E+01 0.107E+03   -.111E+03 0.424E+01 -.134E+03   0.179E+02 -.910E+01 0.268E+02   0.689E-04 -.172E-03 0.819E-04
   -.801E+02 0.427E+01 -.108E+03   0.982E+02 -.134E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   -.115E-03 0.112E-03 -.480E-03
   -.857E+02 0.219E+01 -.957E+02   0.102E+03 -.132E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.263E-03 0.666E-04 0.125E-03
   -.895E+02 -.165E+00 -.997E+02   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.794E-04 -.148E-04 -.135E-03
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   0.398E+02 0.131E+02 0.539E+01   -.396E+02 -.118E+02 -.515E+01   -.183E+00 -.133E+01 -.242E+00   0.357E-04 0.302E-03 -.139E-03
   0.397E+02 0.111E+02 0.414E+01   -.396E+02 -.978E+01 -.397E+01   -.107E+00 -.132E+01 -.166E+00   0.317E-03 0.124E-03 -.322E-05
   0.324E+02 -.296E+02 0.445E+01   -.313E+02 0.300E+02 -.434E+01   -.106E+01 -.358E+00 -.112E+00   0.172E-03 -.576E-04 -.299E-03
   0.313E+02 -.268E+02 -.823E+01   -.300E+02 0.273E+02 0.818E+01   -.134E+01 -.502E+00 0.469E-01   -.876E-04 -.466E-03 0.249E-03
   0.305E+02 -.296E+02 0.514E+01   -.294E+02 0.302E+02 -.495E+01   -.109E+01 -.597E+00 -.187E+00   -.959E-04 0.599E-04 0.176E-05
   -.279E+02 0.318E+02 -.271E+01   0.268E+02 -.325E+02 0.286E+01   0.109E+01 0.716E+00 -.154E+00   0.194E-03 -.167E-04 -.791E-04
   -.300E+02 0.270E+02 0.428E+01   0.288E+02 -.275E+02 -.416E+01   0.122E+01 0.504E+00 -.123E+00   -.442E-03 0.757E-04 0.263E-03
   -.310E+02 0.286E+02 0.298E+01   0.298E+02 -.291E+02 -.288E+01   0.124E+01 0.568E+00 -.954E-01   0.145E-03 -.165E-03 0.564E-04
   0.359E+02 0.505E+00 -.485E+02   -.416E+02 -.104E+01 0.536E+02   0.569E+01 0.537E+00 -.515E+01   0.371E-04 0.224E-04 -.568E-04
   0.523E+00 0.264E+00 -.710E+02   -.588E+00 -.297E+00 0.789E+02   0.630E-01 0.331E-01 -.789E+01   -.121E-04 0.169E-04 -.281E-04
   0.865E+00 0.430E-01 -.753E+02   -.961E+00 -.411E-01 0.832E+02   0.954E-01 -.214E-02 -.786E+01   -.112E-04 -.112E-04 0.880E-04
   0.240E+01 0.199E+00 -.724E+02   -.280E+01 -.252E+00 0.801E+02   0.402E+00 0.521E-01 -.779E+01   0.435E-04 0.130E-05 -.608E-04
   -.994E+01 -.117E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.120E+01 -.123E+00 0.763E+01   0.142E-04 0.233E-04 -.309E-04
   0.245E+00 0.113E+00 -.748E+02   -.277E+00 -.125E+00 0.827E+02   0.288E-01 0.119E-01 -.786E+01   -.278E-05 0.499E-05 -.265E-04
 -----------------------------------------------------------------------------------------------
   0.159E+02 0.952E-01 -.900E+02   0.419E-12 0.275E-13 -.313E-12   -.158E+02 -.105E+00 0.900E+02   0.136E-03 0.133E-03 0.447E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75620      0.63261      0.49480         0.000139      0.001561      0.001920
      2.90985      0.73606      7.34851        -0.001161     -0.004040     -0.000201
      2.82414      0.66674     14.28192         0.001140      0.000676      0.001566
      2.06401      7.63540      6.32483        -0.000014      0.002235     -0.004833
      1.86043      7.53418     13.32576         0.003621      0.003547      0.001602
      1.90636      7.56155     20.21412         0.001615     -0.001296     -0.000175
      7.53858      2.14360      0.44237         0.003279      0.002692     -0.002048
      7.46208      2.21369      7.30707        -0.001282      0.002613      0.001114
      7.53866      2.13651     14.26561        -0.002535      0.000745      0.001552
     -2.70109      6.10390      6.42244         0.001907      0.001157     -0.004107
     -2.64822      6.06884     13.33865        -0.002112      0.000069     -0.001105
     -2.69651      6.10817     20.22853         0.001001      0.000123     -0.000299
      3.95649      5.44615      0.42023        -0.001465     -0.000492     -0.006229
      3.96006      5.33152      7.29751        -0.000182     -0.002198      0.003269
      3.95418      5.45346     14.25856         0.001726     -0.002110      0.001222
      0.83640      2.88681      6.43046        -0.002761     -0.000947     -0.003713
      0.83134      2.94832     13.35044        -0.000346     -0.002919     -0.001097
      0.81396      2.87373     20.23657        -0.000926      0.001249      0.001211
      1.82415      7.52780      3.83419        -0.002663     -0.000885     -0.000792
      1.95040      7.59426     10.82560        -0.004229     -0.001098     -0.001162
      1.90597      7.57335     17.71172        -0.000243     -0.002090      0.002514
      2.95197      0.73095      2.99506         0.004099      0.001020     -0.000495
      2.90310      0.71594      9.85386         0.002144     -0.000016     -0.001647
      2.92062      0.72564     16.78292        -0.000618     -0.001065      0.002665
     -2.81361      6.21441      3.92539         0.001826      0.004138     -0.000115
     -2.80141      6.19244     10.84608         0.000012     -0.000384      0.000650
     -2.76624      6.17074     17.72658        -0.001832      0.000279      0.000658
      7.46272      2.14891      2.94130         0.001259      0.000525     -0.001562
      7.60527      2.07051      9.80739        -0.001255     -0.001185     -0.001821
      7.49171      2.13162     16.76816         0.002385     -0.000875      0.001843
      0.85289      2.76492      3.93138         0.000660     -0.001414     -0.001048
      0.84547      2.74142     10.85921        -0.000130      0.000831      0.002369
      0.83786      2.78388     17.73552         0.000997     -0.003177      0.000937
      3.94915      5.35846      2.91700        -0.000031      0.001076      0.000980
      3.93983      5.55510      9.79177         0.000369      0.000655     -0.001236
      3.95151      5.41696     16.76175         0.000745      0.001541     -0.000222
     -0.83811      4.03263      1.72046        -0.000275      0.000746      0.000551
     -0.84273      4.04062      8.61416         0.002537      0.001015     -0.000880
     -0.84635      4.03297     15.53433         0.000777      0.000674      0.002225
      5.63938      4.24166      5.12740         0.001836      0.001953     -0.002338
      5.62035      4.24457     12.05118         0.000890     -0.001999      0.001483
      5.62993      4.24255     18.95214         0.002341     -0.000754      0.000483
      1.71373      5.50537      1.66093         0.003837     -0.003513     -0.001331
      1.71545      5.54277      8.54378        -0.001796      0.002484     -0.002532
      1.71349      5.51483     15.50608        -0.000126      0.000747      0.000008
      3.08846      2.79162      5.17542         0.001128      0.001610      0.000270
      3.07463      2.74290     12.10015         0.000174      0.000385      0.001872
      3.06462      2.73438     18.99584         0.000905      0.002692      0.000979
     -0.86008      6.98979      1.71200         0.001180     -0.003087     -0.001361
     -0.87491      6.99007      8.59688        -0.001331      0.000377     -0.000035
     -0.84985      6.99141     15.52328         0.000800      0.001881      0.001937
      5.67466      1.29304      5.11858         0.000447      0.002174     -0.001646
      5.65719      1.28170     12.07134         0.001688     -0.004275     -0.000252
      5.64440      1.28102     18.96843         0.000451      0.001801      0.000587
      5.00360      1.03541      1.59400        -0.001729      0.002101      0.001880
      5.06650      1.00562      8.60541        -0.001220      0.001143     -0.001089
      5.02542      1.03440     15.46453        -0.000007     -0.001843     -0.001658
     -0.21869      7.26644      5.25623         0.001311      0.003466      0.003497
     -0.25139      7.24972     12.00848        -0.000281      0.001322      0.000961
     -0.24976      7.24444     18.96907         0.000716      0.002090      0.000519
      6.15179      3.85590      1.66392         0.001692     -0.000066      0.001847
      6.15458      3.82607      8.70803        -0.002884     -0.002758     -0.000257
      6.14944      3.83246     15.50800         0.002453      0.001284     -0.000972
     -1.36124      4.48772      5.05658         0.001079     -0.000203      0.002544
     -1.37076      4.42387     11.95262        -0.000874      0.001595     -0.000813
     -1.36656      4.44062     18.91586        -0.001533     -0.001111     -0.002419
      3.14831      3.37938      1.62141        -0.001597      0.000315     -0.001109
      3.15431      3.41723      8.69115         0.000548     -0.000470     -0.000850
      3.16720      3.40242     15.49233        -0.000699      0.001142      0.000617
      1.60019      4.86981      5.10688         0.002674      0.000081      0.002169
      1.64391      4.86926     11.96924        -0.001607     -0.001605     -0.001265
      1.62277      4.85818     18.93689         0.003682     -0.002053      0.000943
      4.75073      8.26776      1.96773         0.000203      0.000331     -0.000839
      0.05609      0.00153      8.32836        -0.010208     -0.000701     -0.004450
      0.00447     -0.00055     15.73363        -0.002130      0.000026      0.001157
      4.67852      8.26489      5.28002        -0.000320      0.001193      0.001089
      0.00795      0.00180     12.43327        -0.000347      0.000526      0.001868
      4.77351      8.27118     19.19267         0.002875     -0.000826      0.003103
      1.17601      2.06001      1.69491        -0.001334      0.002628      0.001889
      1.20353      2.06208      8.64026        -0.001611     -0.001022     -0.002298
      1.20313      2.07829     15.50886         0.001992      0.000368     -0.001330
      3.60991      6.05743      5.07750         0.003607      0.000529      0.006043
      3.60441      6.23004     12.03941        -0.001862      0.000583     -0.002332
      3.57722      6.19894     18.94287         0.001263     -0.001664     -0.000383
      7.14677      0.01157      1.66547        -0.000281      0.000815      0.002060
      2.45692      8.26328      8.61033         0.001330      0.000124      0.001481
      2.37994      8.27154     15.49730        -0.003745     -0.000953     -0.005064
      2.34718      0.00839      5.17980        -0.000719     -0.001838      0.003101
     -2.40806      8.27175     12.05663         0.000760      0.000203     -0.003952
      2.39095      0.00383     18.96728         0.002639     -0.001023     -0.000019
     -3.58807      6.22174      1.67529        -0.000894     -0.003122      0.000717
     -3.57988      6.20376      8.62588        -0.001656     -0.000318     -0.001677
     -3.57001      6.19578     15.49984         0.001190     -0.000452     -0.002066
     -1.20749      2.15848      5.10535         0.000333     -0.003768      0.006264
     -1.16872      2.04766     12.04995        -0.001161      0.001120     -0.001560
     -1.19614      2.07611     18.95402         0.001697      0.001373     -0.000788
     -0.03491      5.48121      6.87688        -0.001705     -0.004461      0.007842
     -0.00494      5.49847     13.77410        -0.001429      0.000625     -0.003534
     -0.01550      5.49668     20.69580        -0.000708     -0.001730      0.004915
      4.81060      2.76587      6.88197         0.000151     -0.000660      0.001940
      4.79818      2.77459     13.77495        -0.000304      0.001633     -0.004206
      4.80312      2.78614     20.66198         0.002441      0.002655      0.001864
      4.76672      2.72935      3.40287         0.000724     -0.002210      0.002772
      4.75876      2.71034     10.36329        -0.001145      0.000667     -0.002913
      4.76702      2.74173     17.23923        -0.000997     -0.001306     -0.002177
      0.05110      5.59079      3.39862        -0.001203      0.001341      0.002159
      0.02520      5.54143     10.29176        -0.000662      0.001221     -0.002108
      0.01766      5.53108     17.21803         0.000710     -0.000668     -0.005118
      3.65805      0.24658      1.69795         0.002792     -0.001836     -0.003317
      3.69611      0.25386      8.59831         0.002111     -0.000787     -0.002675
      3.67513      0.24790     15.51177        -0.002097      0.001579      0.002232
      1.13729      8.03478      5.13504        -0.001172      0.001533     -0.001523
      1.10669      8.01971     12.06014         0.002277     -0.000973     -0.000172
      1.10551      8.02192     18.96747        -0.000106      0.000796     -0.000270
      7.50078      3.06977      1.69104         0.001376     -0.001376      0.000793
      7.51098      3.05610      8.61109         0.000266      0.000438     -0.000658
      7.50513      3.05443     15.51967        -0.001006     -0.000459      0.003075
     -2.72862      5.24138      5.13198         0.000582     -0.001922     -0.000834
     -2.71749      5.20985     12.04691         0.000152     -0.000934      0.002129
     -2.72015      5.22102     18.95478        -0.000342     -0.000492     -0.000446
      3.15474      4.93997      1.65049         0.004728      0.000062      0.000252
      3.16021      4.97496      8.58103        -0.001621      0.001924     -0.001554
      3.16199      4.96561     15.50377        -0.000156      0.000669      0.001335
      1.62798      3.30670      5.16306         0.000677      0.000825     -0.001253
      1.63272      3.31102     12.07062         0.001709     -0.000718      0.001334
      1.61885      3.29583     18.97733         0.000120     -0.000193      0.000360
      3.95248      8.19636      5.93937        -0.005851     -0.000784     -0.000243
     -0.00026     -0.00237     13.41143        -0.001627      0.000369      0.003085
      4.76117      8.27134     20.17082        -0.000831     -0.000196      0.002490
      4.69900      8.26105      2.94847         0.000487     -0.000620     -0.002236
      0.20635      0.01706      7.35791        -0.008867      0.001762     -0.003299
     -4.77559      8.27030     16.71206        -0.003418      0.000207      0.001216
 -----------------------------------------------------------------------------------
    total drift:                                0.008741     -0.009243      0.004426


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61423715 eV

  energy  without entropy=     -934.61423715  energy(sigma->0) =     -934.61423715
 
 d Force = 0.3560641E-04[ 0.258E-04, 0.454E-04]  d Energy = 0.3692049E-04-0.131E-05
 d Force =-0.1441385E+00[-0.144E+00,-0.144E+00]  d Ewald  =-0.1441385E+00 0.169E-09


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.54687      0.69003     -0.49766
      0.69003    -43.35380     -0.21410
     -0.49766     -0.21410    -45.79354
  FORCES: max atom, RMS     0.011158    0.003559
  FORCE total and by dimension    0.040894    0.010208
  Stress total and by dimension   78.986361   47.546874
 Conjugate gradient step on ions:
 trial-energy change:   -0.000037  1 .order   -0.000036   -0.000045   -0.000026
  (g-gl).g = 0.219E-04      g.g   = 0.580E-04  gl.gl    = 0.922E-04
 g(Force)  = 0.580E-04   g(Stress)= 0.000E+00 ortho     = 0.856E-05
 gamma     =   0.23725
 trial     =   0.75687
 opt step  =   1.75348  (harmonic =   1.75348) maximal distance =0.00037500
 next E    =  -934.614253   (d E  =  -0.00005)


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


    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   :      61352.69 KBytes
  max/ min on nodes  :       5747.67       4788.27

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    7.70: real time    7.74


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.2840665E-05  (-0.8128170E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8612609 magnetization 

 Broyden mixing:
  rms(total) = 0.33663E-02    rms(broyden)= 0.33594E-02
  rms(prec ) = 0.33964E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.26308325
  -Hartree energ DENC   =    -17285.63223865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61186530
  PAW double counting   =    101744.56712308  -101740.83227118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.71303219
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61423451 eV

  energy without entropy =     -934.61423451  energy(sigma->0) =     -934.61423451


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




----------------------------------------- Iteration   28(   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) :-0.2241599E-04  (-0.2568514E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8611986 magnetization 

 Broyden mixing:
  rms(total) = 0.10938E-02    rms(broyden)= 0.10912E-02
  rms(prec ) = 0.11408E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0869
  1.0869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.26308325
  -Hartree energ DENC   =    -17285.66489179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61413439
  PAW double counting   =    101747.59826744  -101743.86365120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68243490
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61425692 eV

  energy without entropy =     -934.61425692  energy(sigma->0) =     -934.61425692


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




----------------------------------------- Iteration   28(   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    0.77: 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  :  4258
 total energy-change (2. order) : 0.2594621E-05  (-0.8703719E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8612496 magnetization 

 Broyden mixing:
  rms(total) = 0.59877E-03    rms(broyden)= 0.59832E-03
  rms(prec ) = 0.62616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5728
  1.0102  2.1354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.26308325
  -Hartree energ DENC   =    -17285.66875324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61423644
  PAW double counting   =    101748.40875786  -101744.67482874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.67798580
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61425433 eV

  energy without entropy =     -934.61425433  energy(sigma->0) =     -934.61425433


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




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  3544
 total energy-change (2. order) : 0.4190661E-06  (-0.4101524E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8612496 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.26308325
  -Hartree energ DENC   =    -17285.66993095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61415807
  PAW double counting   =    101749.37468583  -101745.64165581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.67583019
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61425391 eV

  energy without entropy =     -934.61425391  energy(sigma->0) =     -934.61425391


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




 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 -71.4948       2 -71.4849       3 -71.4731       4 -71.5833       5 -71.4650
       6 -71.4793       7 -71.5214       8 -71.4705       9 -71.4853      10 -71.5381
      11 -71.4552      12 -71.4709      13 -71.5358      14 -71.4754      15 -71.4844
      16 -71.5194      17 -71.4791      18 -71.4688      19 -71.5003      20 -71.5067
      21 -71.5150      22 -71.4864      23 -71.4962      24 -71.4585      25 -71.5720
      26 -71.4998      27 -71.4983      28 -71.5078      29 -71.5021      30 -71.4661
      31 -71.5439      32 -71.5021      33 -71.4885      34 -71.5409      35 -71.4744
      36 -71.4577      37 -71.7147      38 -71.7377      39 -71.6937      40 -71.7814
      41 -71.7162      42 -71.7259      43 -71.7393      44 -71.7331      45 -71.6918
      46 -71.7496      47 -71.7282      48 -71.7236      49 -71.7326      50 -71.7282
      51 -71.6917      52 -71.6868      53 -71.7415      54 -71.7280      55 -71.7122
      56 -71.6999      57 -71.6877      58 -71.6887      59 -71.6981      60 -71.7072
      61 -71.7065      62 -71.6990      63 -71.6888      64 -71.8131      65 -71.6840
      66 -71.7050      67 -71.7068      68 -71.6935      69 -71.6868      70 -71.7743
      71 -71.6977      72 -71.6999      73 -71.1037      74 -71.0110      75 -71.1927
      76 -71.2638      77 -71.0814      78 -71.2041      79 -44.6220      80 -44.5762
      81 -44.6011      82 -44.7283      83 -44.6095      84 -44.5982      85 -44.5999
      86 -44.6631      87 -44.6111      88 -44.8470      89 -44.5998      90 -44.6168
      91 -44.6397      92 -44.5525      93 -44.6019      94 -44.6364      95 -44.6039
      96 -44.6000      97 -44.8583      98 -44.9346      99 -44.9141     100 -44.9372
     101 -44.8015     102 -44.8026     103 -44.9251     104 -44.8693     105 -44.8894
     106 -44.8409     107 -44.8610     108 -44.8177     109 -86.5563     110 -86.5509
     111 -86.5244     112 -86.5712     113 -86.5474     114 -86.5530     115 -86.5552
     116 -86.5496     117 -86.5295     118 -86.6183     119 -86.5365     120 -86.5455
     121 -86.5728     122 -86.5431     123 -86.5259     124 -86.5884     125 -86.5459
     126 -86.5438     127 -36.0971     128 -35.7484     129 -35.9419     130 -35.6690
     131 -35.6287     132 -35.9178
 
 
 
 E-fermi :   2.0608     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0489      2.00000
      2     -36.0422      2.00000
      3     -36.0330      2.00000
      4     -36.0272      2.00000
      5     -36.0040      2.00000
      6     -35.9894      2.00000
      7     -35.9884      2.00000
      8     -35.9737      2.00000
      9     -35.9591      2.00000
     10     -35.9571      2.00000
     11     -35.9369      2.00000
     12     -35.9257      2.00000
     13     -35.9220      2.00000
     14     -35.8573      2.00000
     15     -35.7827      2.00000
     16     -35.7685      2.00000
     17     -35.7622      2.00000
     18     -35.7453      2.00000
     19     -35.7407      2.00000
     20     -35.7360      2.00000
     21     -35.7315      2.00000
     22     -35.7274      2.00000
     23     -35.7270      2.00000
     24     -35.7264      2.00000
     25     -35.7256      2.00000
     26     -35.7248      2.00000
     27     -35.7236      2.00000
     28     -35.7219      2.00000
     29     -35.7017      2.00000
     30     -35.6794      2.00000
     31     -18.3420      2.00000
     32     -18.3088      2.00000
     33     -18.3060      2.00000
     34     -18.2952      2.00000
     35     -18.2710      2.00000
     36     -18.2593      2.00000
     37     -18.2544      2.00000
     38     -18.2501      2.00000
     39     -18.2431      2.00000
     40     -18.2248      2.00000
     41     -18.2189      2.00000
     42     -18.1783      2.00000
     43     -18.1683      2.00000
     44     -18.1591      2.00000
     45     -18.1548      2.00000
     46     -18.1422      2.00000
     47     -18.0727      2.00000
     48     -18.0647      2.00000
     49     -17.5661      2.00000
     50     -17.4494      2.00000
     51     -17.4475      2.00000
     52     -17.3319      2.00000
     53     -17.2914      2.00000
     54     -17.2722      2.00000
     55     -17.2555      2.00000
     56     -17.2513      2.00000
     57     -17.2379      2.00000
     58     -17.2333      2.00000
     59     -17.2248      2.00000
     60     -17.2240      2.00000
     61     -17.2189      2.00000
     62     -17.2020      2.00000
     63     -17.1919      2.00000
     64     -17.1835      2.00000
     65     -17.1819      2.00000
     66     -17.1630      2.00000
     67     -17.1598      2.00000
     68     -17.1525      2.00000
     69     -17.1316      2.00000
     70     -17.1243      2.00000
     71     -17.1154      2.00000
     72     -17.1108      2.00000
     73     -17.0973      2.00000
     74     -17.0901      2.00000
     75     -17.0837      2.00000
     76     -17.0802      2.00000
     77     -17.0763      2.00000
     78     -17.0732      2.00000
     79     -17.0658      2.00000
     80     -17.0565      2.00000
     81     -17.0552      2.00000
     82     -17.0510      2.00000
     83     -17.0432      2.00000
     84     -17.0398      2.00000
     85     -17.0370      2.00000
     86     -17.0331      2.00000
     87     -17.0256      2.00000
     88     -17.0059      2.00000
     89     -16.9967      2.00000
     90     -16.9838      2.00000
     91     -16.9764      2.00000
     92     -16.9636      2.00000
     93     -16.9610      2.00000
     94     -16.9540      2.00000
     95     -16.9366      2.00000
     96     -16.9149      2.00000
     97     -16.9004      2.00000
     98     -16.8974      2.00000
     99     -16.8941      2.00000
    100     -16.8909      2.00000
    101     -16.8887      2.00000
    102     -16.8857      2.00000
    103     -16.8778      2.00000
    104     -16.8752      2.00000
    105     -16.8708      2.00000
    106     -16.8694      2.00000
    107     -16.8656      2.00000
    108     -16.8583      2.00000
    109     -16.8567      2.00000
    110     -16.8520      2.00000
    111     -16.8466      2.00000
    112     -16.8378      2.00000
    113     -16.8357      2.00000
    114     -16.8331      2.00000
    115     -16.8235      2.00000
    116     -16.8088      2.00000
    117     -16.8017      2.00000
    118     -16.7969      2.00000
    119     -16.7928      2.00000
    120     -16.7834      2.00000
    121     -16.7738      2.00000
    122     -16.7435      2.00000
    123     -16.7305      2.00000
    124     -16.7061      2.00000
    125     -16.6968      2.00000
    126     -16.6927      2.00000
    127     -16.6868      2.00000
    128     -16.6832      2.00000
    129     -16.6821      2.00000
    130     -16.6739      2.00000
    131     -16.6431      2.00000
    132     -16.6424      2.00000
    133     -16.6366      2.00000
    134     -16.6269      2.00000
    135     -16.6107      2.00000
    136     -16.6030      2.00000
    137     -16.5984      2.00000
    138     -16.5952      2.00000
    139     -15.5905      2.00000
    140     -15.4558      2.00000
    141     -15.4450      2.00000
    142     -15.4392      2.00000
    143     -15.4237      2.00000
    144     -15.3936      2.00000
    145     -15.3842      2.00000
    146     -15.3811      2.00000
    147     -15.3762      2.00000
    148     -15.3720      2.00000
    149     -15.3630      2.00000
    150     -15.3462      2.00000
    151     -15.3258      2.00000
    152     -15.3239      2.00000
    153     -15.3138      2.00000
    154     -15.3065      2.00000
    155     -15.2768      2.00000
    156     -15.2545      2.00000
    157     -15.2444      2.00000
    158     -15.2332      2.00000
    159     -15.2307      2.00000
    160     -15.2261      2.00000
    161     -15.2076      2.00000
    162     -15.2066      2.00000
    163     -15.2020      2.00000
    164     -15.1966      2.00000
    165     -15.1892      2.00000
    166     -15.1859      2.00000
    167     -15.1850      2.00000
    168     -15.1760      2.00000
    169     -15.1719      2.00000
    170     -15.1695      2.00000
    171     -15.1643      2.00000
    172     -15.1564      2.00000
    173     -15.1456      2.00000
    174     -15.1421      2.00000
    175     -15.1296      2.00000
    176     -15.1010      2.00000
    177     -15.0967      2.00000
    178     -15.0923      2.00000
    179     -15.0891      2.00000
    180     -15.0854      2.00000
    181     -15.0809      2.00000
    182     -15.0577      2.00000
    183     -15.0557      2.00000
    184     -15.0489      2.00000
    185     -15.0430      2.00000
    186     -15.0378      2.00000
    187     -15.0323      2.00000
    188     -15.0140      2.00000
    189     -15.0098      2.00000
    190     -14.9563      2.00000
    191     -14.9488      2.00000
    192     -14.9350      2.00000
    193     -14.9057      2.00000
    194     -14.8037      2.00000
    195     -14.7513      2.00000
    196     -14.6583      2.00000
    197     -14.6497      2.00000
    198     -14.5296      2.00000
    199      -5.3331      2.00000
    200      -5.1884      2.00000
    201      -5.1787      2.00000
    202      -5.0071      2.00000
    203      -5.0046      2.00000
    204      -4.9396      2.00000
    205      -4.9309      2.00000
    206      -4.9229      2.00000
    207      -4.9121      2.00000
    208      -4.9056      2.00000
    209      -4.8960      2.00000
    210      -4.8595      2.00000
    211      -4.8479      2.00000
    212      -4.8301      2.00000
    213      -4.8287      2.00000
    214      -4.8250      2.00000
    215      -4.8131      2.00000
    216      -4.8092      2.00000
    217      -3.2032      2.00000
    218      -3.1361      2.00000
    219      -3.0853      2.00000
    220      -3.0738      2.00000
    221      -3.0389      2.00000
    222      -3.0275      2.00000
    223      -3.0258      2.00000
    224      -3.0185      2.00000
    225      -3.0105      2.00000
    226      -2.9972      2.00000
    227      -2.9922      2.00000
    228      -2.9873      2.00000
    229      -2.9812      2.00000
    230      -2.9771      2.00000
    231      -2.9603      2.00000
    232      -2.9337      2.00000
    233      -2.9286      2.00000
    234      -2.9254      2.00000
    235      -2.8717      2.00000
    236      -2.8579      2.00000
    237      -2.7996      2.00000
    238      -2.7854      2.00000
    239      -2.7768      2.00000
    240      -2.7554      2.00000
    241      -2.7504      2.00000
    242      -2.7225      2.00000
    243      -2.7031      2.00000
    244      -2.6576      2.00000
    245      -2.6544      2.00000
    246      -2.6429      2.00000
    247      -2.6401      2.00000
    248      -2.6271      2.00000
    249      -2.6063      2.00000
    250      -2.6015      2.00000
    251      -2.5763      2.00000
    252      -2.5672      2.00000
    253      -2.5557      2.00000
    254      -2.5494      2.00000
    255      -2.5447      2.00000
    256      -2.5435      2.00000
    257      -2.4972      2.00000
    258      -2.4809      2.00000
    259      -2.4794      2.00000
    260      -2.4724      2.00000
    261      -2.4628      2.00000
    262      -2.4577      2.00000
    263      -2.4402      2.00000
    264      -2.4345      2.00000
    265      -2.4328      2.00000
    266      -2.4223      2.00000
    267      -2.4085      2.00000
    268      -2.4073      2.00000
    269      -2.3833      2.00000
    270      -2.3581      2.00000
    271      -2.3398      2.00000
    272      -2.2971      2.00000
    273      -2.2735      2.00000
    274      -2.0898      2.00000
    275      -2.0034      2.00000
    276      -1.7899      2.00000
    277      -1.1182      2.00000
    278      -1.1002      2.00000
    279      -1.0683      2.00000
    280      -1.0568      2.00000
    281      -1.0509      2.00000
    282      -1.0213      2.00000
    283      -0.8959      2.00000
    284      -0.8747      2.00000
    285      -0.8695      2.00000
    286      -0.8628      2.00000
    287      -0.7951      2.00000
    288      -0.7898      2.00000
    289      -0.7497      2.00000
    290      -0.7431      2.00000
    291      -0.7204      2.00000
    292      -0.6970      2.00000
    293      -0.6912      2.00000
    294      -0.6875      2.00000
    295      -0.6808      2.00000
    296      -0.6629      2.00000
    297      -0.6529      2.00000
    298      -0.6175      2.00000
    299      -0.5375      2.00000
    300      -0.5223      2.00000
    301      -0.5172      2.00000
    302      -0.5126      2.00000
    303      -0.5009      2.00000
    304      -0.4958      2.00000
    305      -0.4889      2.00000
    306      -0.4710      2.00000
    307      -0.4665      2.00000
    308      -0.4648      2.00000
    309      -0.4626      2.00000
    310      -0.4487      2.00000
    311      -0.4315      2.00000
    312      -0.4072      2.00000
    313      -0.4000      2.00000
    314      -0.3923      2.00000
    315      -0.3792      2.00000
    316      -0.3642      2.00000
    317      -0.3489      2.00000
    318      -0.3451      2.00000
    319      -0.3404      2.00000
    320      -0.3305      2.00000
    321      -0.3171      2.00000
    322      -0.2980      2.00000
    323      -0.2876      2.00000
    324      -0.2783      2.00000
    325      -0.2669      2.00000
    326      -0.2657      2.00000
    327      -0.2547      2.00000
    328      -0.2442      2.00000
    329      -0.0673      2.00000
    330      -0.0595      2.00000
    331       0.0067      2.00000
    332       0.0170      2.00000
    333       0.0372      2.00000
    334       0.0380      2.00000
    335       0.0454      2.00000
    336       0.0484      2.00000
    337       0.0541      2.00000
    338       0.0835      2.00000
    339       0.0978      2.00000
    340       0.1114      2.00000
    341       0.1200      2.00000
    342       0.1356      2.00000
    343       0.1393      2.00000
    344       0.1755      2.00000
    345       0.1811      2.00000
    346       0.1853      2.00000
    347       0.1905      2.00000
    348       0.1993      2.00000
    349       0.2017      2.00000
    350       0.2064      2.00000
    351       0.2305      2.00000
    352       0.2440      2.00000
    353       0.2565      2.00000
    354       0.2623      2.00000
    355       0.2707      2.00000
    356       0.2801      2.00000
    357       0.2932      2.00000
    358       0.2971      2.00000
    359       0.3797      2.00000
    360       0.3960      2.00000
    361       0.4084      2.00000
    362       0.4102      2.00000
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    364       0.4567      2.00000
    365       0.4901      2.00000
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    370       0.9425      2.00000
    371       0.9569      2.00000
    372       0.9680      2.00000
    373       0.9737      2.00000
    374       0.9991      2.00000
    375       1.0016      2.00000
    376       1.0161      2.00000
    377       1.0347      2.00000
    378       1.0430      2.00000
    379       1.0636      2.00000
    380       1.1251      2.00000
    381       1.1429      2.00000
    382       1.1890      2.00000
    383       1.1949      2.00000
    384       1.2038      2.00000
    385       1.2330      2.00000
    386       1.2383      2.00000
    387       1.2460      2.00000
    388       1.2489      2.00000
    389       1.2545      2.00000
    390       1.2617      2.00000
    391       1.2665      2.00000
    392       1.2713      2.00000
    393       1.2825      2.00000
    394       1.2869      2.00000
    395       1.3015      2.00000
    396       1.3074      2.00000
    397       1.3202      2.00000
    398       1.3272      2.00000
    399       1.3536      2.00000
    400       1.3718      2.00000
    401       1.3788      2.00000
    402       1.4062      2.00000
    403       1.4117      2.00000
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    405       1.4269      2.00000
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    411       1.5337      2.00000
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    429       1.7626      2.00000
    430       1.7837      2.00000
    431       1.8007      2.00000
    432       1.8064      2.00000
    433       7.1313      0.00000
    434       7.7435      0.00000
    435       7.7946      0.00000
    436       8.1719      0.00000
    437       8.4079      0.00000
    438       8.4499      0.00000
    439       8.4936      0.00000
    440       8.5046      0.00000
    441       8.5405      0.00000
    442       8.5505      0.00000
    443       8.5687      0.00000
    444       8.5848      0.00000
    445       8.5908      0.00000
    446       8.6182      0.00000
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    451       8.7220      0.00000
    452       8.7286      0.00000
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    454       8.7392      0.00000
    455       8.7734      0.00000
    456       8.8220      0.00000
    457       8.8847      0.00000
    458       8.9320      0.00000
    459       8.9474      0.00000
    460       8.9608      0.00000
    461       9.0175      0.00000
    462       9.0261      0.00000
    463       9.0404      0.00000
    464       9.0439      0.00000
    465       9.0506      0.00000
    466       9.0718      0.00000
    467       9.0757      0.00000
    468       9.0844      0.00000
    469       9.0921      0.00000
    470       9.1211      0.00000
    471       9.1456      0.00000
    472       9.1550      0.00000
    473       9.1846      0.00000
    474       9.2012      0.00000
    475       9.2137      0.00000
    476       9.2337      0.00000
    477       9.2448      0.00000
    478       9.2482      0.00000
    479       9.2580      0.00000
    480       9.2606      0.00000
    481       9.2730      0.00000
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    484       9.3031      0.00000
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    519       9.7752      0.00000
    520       9.7955      0.00000
    521       9.8182      0.00000
    522       9.8748      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0489      2.00000
      2     -36.0422      2.00000
      3     -36.0330      2.00000
      4     -36.0272      2.00000
      5     -36.0040      2.00000
      6     -35.9894      2.00000
      7     -35.9884      2.00000
      8     -35.9737      2.00000
      9     -35.9591      2.00000
     10     -35.9571      2.00000
     11     -35.9369      2.00000
     12     -35.9257      2.00000
     13     -35.9220      2.00000
     14     -35.8573      2.00000
     15     -35.7827      2.00000
     16     -35.7685      2.00000
     17     -35.7622      2.00000
     18     -35.7453      2.00000
     19     -35.7407      2.00000
     20     -35.7360      2.00000
     21     -35.7315      2.00000
     22     -35.7274      2.00000
     23     -35.7270      2.00000
     24     -35.7264      2.00000
     25     -35.7255      2.00000
     26     -35.7248      2.00000
     27     -35.7236      2.00000
     28     -35.7219      2.00000
     29     -35.7017      2.00000
     30     -35.6794      2.00000
     31     -18.3421      2.00000
     32     -18.3080      2.00000
     33     -18.3037      2.00000
     34     -18.2920      2.00000
     35     -18.2870      2.00000
     36     -18.2764      2.00000
     37     -18.2705      2.00000
     38     -18.2542      2.00000
     39     -18.2288      2.00000
     40     -18.2212      2.00000
     41     -18.2184      2.00000
     42     -18.2055      2.00000
     43     -18.1672      2.00000
     44     -18.1604      2.00000
     45     -18.1315      2.00000
     46     -18.1246      2.00000
     47     -18.1162      2.00000
     48     -18.0282      2.00000
     49     -17.4200      2.00000
     50     -17.3983      2.00000
     51     -17.3721      2.00000
     52     -17.3644      2.00000
     53     -17.3495      2.00000
     54     -17.3455      2.00000
     55     -17.3106      2.00000
     56     -17.2504      2.00000
     57     -17.2389      2.00000
     58     -17.2283      2.00000
     59     -17.2217      2.00000
     60     -17.2202      2.00000
     61     -17.2151      2.00000
     62     -17.2033      2.00000
     63     -17.1930      2.00000
     64     -17.1889      2.00000
     65     -17.1721      2.00000
     66     -17.1666      2.00000
     67     -17.1547      2.00000
     68     -17.1506      2.00000
     69     -17.1435      2.00000
     70     -17.1357      2.00000
     71     -17.1272      2.00000
     72     -17.1219      2.00000
     73     -17.1184      2.00000
     74     -17.1121      2.00000
     75     -17.1012      2.00000
     76     -17.0956      2.00000
     77     -17.0844      2.00000
     78     -17.0727      2.00000
     79     -17.0607      2.00000
     80     -17.0502      2.00000
     81     -17.0487      2.00000
     82     -17.0473      2.00000
     83     -17.0429      2.00000
     84     -17.0368      2.00000
     85     -17.0286      2.00000
     86     -17.0181      2.00000
     87     -17.0007      2.00000
     88     -16.9964      2.00000
     89     -16.9896      2.00000
     90     -16.9832      2.00000
     91     -16.9767      2.00000
     92     -16.9648      2.00000
     93     -16.9533      2.00000
     94     -16.9401      2.00000
     95     -16.9330      2.00000
     96     -16.9280      2.00000
     97     -16.9146      2.00000
     98     -16.9061      2.00000
     99     -16.9014      2.00000
    100     -16.8947      2.00000
    101     -16.8925      2.00000
    102     -16.8890      2.00000
    103     -16.8798      2.00000
    104     -16.8785      2.00000
    105     -16.8700      2.00000
    106     -16.8684      2.00000
    107     -16.8602      2.00000
    108     -16.8569      2.00000
    109     -16.8500      2.00000
    110     -16.8442      2.00000
    111     -16.8404      2.00000
    112     -16.8377      2.00000
    113     -16.8336      2.00000
    114     -16.8236      2.00000
    115     -16.8137      2.00000
    116     -16.8092      2.00000
    117     -16.8019      2.00000
    118     -16.7949      2.00000
    119     -16.7942      2.00000
    120     -16.7814      2.00000
    121     -16.7767      2.00000
    122     -16.7570      2.00000
    123     -16.7407      2.00000
    124     -16.7292      2.00000
    125     -16.7218      2.00000
    126     -16.7056      2.00000
    127     -16.6945      2.00000
    128     -16.6727      2.00000
    129     -16.6586      2.00000
    130     -16.6509      2.00000
    131     -16.6417      2.00000
    132     -16.6370      2.00000
    133     -16.6252      2.00000
    134     -16.6210      2.00000
    135     -16.6168      2.00000
    136     -16.6102      2.00000
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    138     -16.5987      2.00000
    139     -15.5226      2.00000
    140     -15.4878      2.00000
    141     -15.4394      2.00000
    142     -15.4284      2.00000
    143     -15.4263      2.00000
    144     -15.4199      2.00000
    145     -15.3932      2.00000
    146     -15.3854      2.00000
    147     -15.3800      2.00000
    148     -15.3551      2.00000
    149     -15.3487      2.00000
    150     -15.3455      2.00000
    151     -15.3390      2.00000
    152     -15.3312      2.00000
    153     -15.3197      2.00000
    154     -15.3153      2.00000
    155     -15.3068      2.00000
    156     -15.3004      2.00000
    157     -15.2758      2.00000
    158     -15.2612      2.00000
    159     -15.2547      2.00000
    160     -15.2478      2.00000
    161     -15.2233      2.00000
    162     -15.2182      2.00000
    163     -15.2125      2.00000
    164     -15.2071      2.00000
    165     -15.2056      2.00000
    166     -15.1901      2.00000
    167     -15.1846      2.00000
    168     -15.1804      2.00000
    169     -15.1739      2.00000
    170     -15.1622      2.00000
    171     -15.1428      2.00000
    172     -15.1296      2.00000
    173     -15.1192      2.00000
    174     -15.1095      2.00000
    175     -15.1063      2.00000
    176     -15.0995      2.00000
    177     -15.0888      2.00000
    178     -15.0811      2.00000
    179     -15.0758      2.00000
    180     -15.0714      2.00000
    181     -15.0701      2.00000
    182     -15.0578      2.00000
    183     -15.0562      2.00000
    184     -15.0481      2.00000
    185     -15.0443      2.00000
    186     -15.0411      2.00000
    187     -15.0325      2.00000
    188     -15.0084      2.00000
    189     -14.9990      2.00000
    190     -14.9758      2.00000
    191     -14.9502      2.00000
    192     -14.9083      2.00000
    193     -14.8888      2.00000
    194     -14.7807      2.00000
    195     -14.7489      2.00000
    196     -14.6559      2.00000
    197     -14.6489      2.00000
    198     -14.5245      2.00000
    199      -5.1987      2.00000
    200      -5.1305      2.00000
    201      -5.0894      2.00000
    202      -5.0794      2.00000
    203      -5.0219      2.00000
    204      -5.0047      2.00000
    205      -4.9958      2.00000
    206      -4.9467      2.00000
    207      -4.9325      2.00000
    208      -4.9218      2.00000
    209      -4.9139      2.00000
    210      -4.9058      2.00000
    211      -4.8507      2.00000
    212      -4.8482      2.00000
    213      -4.8241      2.00000
    214      -4.7979      2.00000
    215      -4.7890      2.00000
    216      -4.7407      2.00000
    217      -3.3202      2.00000
    218      -3.2601      2.00000
    219      -3.2375      2.00000
    220      -3.2143      2.00000
    221      -3.2013      2.00000
    222      -3.1907      2.00000
    223      -3.1451      2.00000
    224      -3.0174      2.00000
    225      -3.0006      2.00000
    226      -2.9905      2.00000
    227      -2.9713      2.00000
    228      -2.9676      2.00000
    229      -2.9535      2.00000
    230      -2.9268      2.00000
    231      -2.9034      2.00000
    232      -2.8816      2.00000
    233      -2.8709      2.00000
    234      -2.8640      2.00000
    235      -2.8606      2.00000
    236      -2.8475      2.00000
    237      -2.8401      2.00000
    238      -2.8331      2.00000
    239      -2.8118      2.00000
    240      -2.8045      2.00000
    241      -2.8012      2.00000
    242      -2.7928      2.00000
    243      -2.7328      2.00000
    244      -2.6774      2.00000
    245      -2.6623      2.00000
    246      -2.6505      2.00000
    247      -2.6341      2.00000
    248      -2.6328      2.00000
    249      -2.6218      2.00000
    250      -2.6089      2.00000
    251      -2.5938      2.00000
    252      -2.5816      2.00000
    253      -2.5647      2.00000
    254      -2.5409      2.00000
    255      -2.4917      2.00000
    256      -2.4757      2.00000
    257      -2.4643      2.00000
    258      -2.4586      2.00000
    259      -2.4469      2.00000
    260      -2.4384      2.00000
    261      -2.4335      2.00000
    262      -2.4201      2.00000
    263      -2.4081      2.00000
    264      -2.3884      2.00000
    265      -2.3644      2.00000
    266      -2.3570      2.00000
    267      -2.3428      2.00000
    268      -2.3358      2.00000
    269      -2.3279      2.00000
    270      -2.3180      2.00000
    271      -2.2633      2.00000
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    274      -2.0737      2.00000
    275      -1.9632      2.00000
    276      -1.7774      2.00000
    277      -1.0594      2.00000
    278      -0.9976      2.00000
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    280      -0.9845      2.00000
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    282      -0.9579      2.00000
    283      -0.9570      2.00000
    284      -0.8525      2.00000
    285      -0.8392      2.00000
    286      -0.8295      2.00000
    287      -0.7988      2.00000
    288      -0.7945      2.00000
    289      -0.7879      2.00000
    290      -0.7796      2.00000
    291      -0.7576      2.00000
    292      -0.6737      2.00000
    293      -0.6659      2.00000
    294      -0.6219      2.00000
    295      -0.6193      2.00000
    296      -0.5928      2.00000
    297      -0.5852      2.00000
    298      -0.5733      2.00000
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    300      -0.5591      2.00000
    301      -0.5505      2.00000
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    311      -0.4435      2.00000
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    314      -0.3990      2.00000
    315      -0.3935      2.00000
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    317      -0.3504      2.00000
    318      -0.3339      2.00000
    319      -0.3262      2.00000
    320      -0.3197      2.00000
    321      -0.3115      2.00000
    322      -0.2882      2.00000
    323      -0.2797      2.00000
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    332      -0.0907      2.00000
    333      -0.0616      2.00000
    334      -0.0521      2.00000
    335      -0.0382      2.00000
    336      -0.0343      2.00000
    337       0.0303      2.00000
    338       0.0424      2.00000
    339       0.0723      2.00000
    340       0.0973      2.00000
    341       0.1002      2.00000
    342       0.1038      2.00000
    343       0.1439      2.00000
    344       0.1518      2.00000
    345       0.1628      2.00000
    346       0.1684      2.00000
    347       0.1731      2.00000
    348       0.1801      2.00000
    349       0.2123      2.00000
    350       0.2188      2.00000
    351       0.2283      2.00000
    352       0.2325      2.00000
    353       0.2750      2.00000
    354       0.3061      2.00000
    355       0.3149      2.00000
    356       0.3236      2.00000
    357       0.3381      2.00000
    358       0.4235      2.00000
    359       0.4275      2.00000
    360       0.4479      2.00000
    361       0.4749      2.00000
    362       0.4840      2.00000
    363       0.5000      2.00000
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    365       0.5213      2.00000
    366       0.5639      2.00000
    367       0.8648      2.00000
    368       0.8988      2.00000
    369       0.9067      2.00000
    370       0.9199      2.00000
    371       0.9420      2.00000
    372       0.9679      2.00000
    373       1.0249      2.00000
    374       1.0440      2.00000
    375       1.0642      2.00000
    376       1.0854      2.00000
    377       1.0890      2.00000
    378       1.0999      2.00000
    379       1.1403      2.00000
    380       1.1577      2.00000
    381       1.1625      2.00000
    382       1.1770      2.00000
    383       1.1810      2.00000
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    396       1.3238      2.00000
    397       1.3380      2.00000
    398       1.3446      2.00000
    399       1.3468      2.00000
    400       1.3511      2.00000
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    433       7.6909      0.00000
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    454       8.8342      0.00000
    455       8.8599      0.00000
    456       8.8773      0.00000
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    459       8.9231      0.00000
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    522       9.8617      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0489      2.00000
      2     -36.0422      2.00000
      3     -36.0330      2.00000
      4     -36.0272      2.00000
      5     -36.0040      2.00000
      6     -35.9894      2.00000
      7     -35.9884      2.00000
      8     -35.9737      2.00000
      9     -35.9591      2.00000
     10     -35.9571      2.00000
     11     -35.9369      2.00000
     12     -35.9257      2.00000
     13     -35.9220      2.00000
     14     -35.8573      2.00000
     15     -35.7827      2.00000
     16     -35.7685      2.00000
     17     -35.7622      2.00000
     18     -35.7453      2.00000
     19     -35.7407      2.00000
     20     -35.7360      2.00000
     21     -35.7315      2.00000
     22     -35.7274      2.00000
     23     -35.7270      2.00000
     24     -35.7264      2.00000
     25     -35.7255      2.00000
     26     -35.7248      2.00000
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    392       1.2741      2.00000
    393       1.2847      2.00000
    394       1.2980      2.00000
    395       1.3162      2.00000
    396       1.3283      2.00000
    397       1.3436      2.00000
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    400       1.3638      2.00000
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    413       1.5380      2.00000
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    415       1.5532      2.00000
    416       1.5638      2.00000
    417       1.5774      2.00000
    418       1.5817      2.00000
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    420       1.6100      2.00000
    421       1.6116      2.00000
    422       1.6263      2.00000
    423       1.6372      2.00000
    424       1.6528      2.00000
    425       1.6748      2.00000
    426       1.7304      2.00000
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    428       1.7712      2.00000
    429       1.7956      2.00000
    430       1.8017      2.00000
    431       1.8103      2.00000
    432       1.8201      2.00000
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    435       8.1367      0.00000
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    454       8.8323      0.00000
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    456       8.8797      0.00000
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    459       8.9224      0.00000
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    470       9.1334      0.00000
    471       9.1452      0.00000
    472       9.1544      0.00000
    473       9.1780      0.00000
    474       9.1854      0.00000
    475       9.2050      0.00000
    476       9.2343      0.00000
    477       9.2387      0.00000
    478       9.2520      0.00000
    479       9.2556      0.00000
    480       9.2784      0.00000
    481       9.3066      0.00000
    482       9.3241      0.00000
    483       9.3273      0.00000
    484       9.3365      0.00000
    485       9.3386      0.00000
    486       9.3513      0.00000
    487       9.3579      0.00000
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    489       9.3947      0.00000
    490       9.4001      0.00000
    491       9.4017      0.00000
    492       9.4206      0.00000
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    511       9.6764      0.00000
    512       9.6856      0.00000
    513       9.7145      0.00000
    514       9.7288      0.00000
    515       9.7357      0.00000
    516       9.7568      0.00000
    517       9.7618      0.00000
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    520       9.8193      0.00000
    521       9.8398      0.00000
    522       9.8746      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
 12.374 -15.072   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.072  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.639  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.354
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.354   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.178  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.116  -0.030   0.373   0.084
  0.178   0.166  -0.046   0.116   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.030  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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    1.34: 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  -16797.84927-16857.66490-15890.21677    27.59504    46.20739   -31.89134
  Hartree  5633.59821  5603.15104  6048.92352    13.26157    27.02440    -5.51083
  E(xc)   -4053.01668 -4053.26866 -4048.67854     0.09934     0.02438    -0.24683
  Local   -2090.61590 -2011.88443 -3348.54969   -39.21028   -72.92910    23.23171
  n-local -2179.82850 -2181.05676 -2195.73952    -0.16834     0.59685     1.01447
  augment  1163.47481  1164.39756  1164.62098    -0.03132    -0.10326     0.81582
  Kinetic 15117.74643 15134.04612 15064.91188    -0.86166    -1.04168    12.07828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.52979   -43.31892   -45.76703     0.68434    -0.22102    -0.50871
  in kB     -46.47810   -42.36041   -44.75434     0.66920    -0.21613    -0.49746
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.550E+01 0.102E+03   -.116E+03 0.279E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   -.702E-05 0.194E-03 0.664E-03
   0.811E+02 -.296E+01 0.951E+02   -.976E+02 0.138E+02 -.122E+03   0.165E+02 -.108E+02 0.270E+02   -.368E-04 -.171E-03 0.353E-03
   0.930E+02 0.486E+01 0.107E+03   -.111E+03 0.424E+01 -.134E+03   0.179E+02 -.910E+01 0.268E+02   -.434E-04 -.299E-03 0.287E-04
   -.801E+02 0.429E+01 -.108E+03   0.982E+02 -.134E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   -.156E-03 0.222E-03 -.718E-03
   -.858E+02 0.220E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.111E+02 -.276E+02   -.352E-03 0.221E-03 -.805E-04
   -.895E+02 -.153E+00 -.997E+02   0.107E+03 -.102E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.579E-04 0.293E-04 -.272E-03
   -.521E+02 0.788E+02 0.103E+03   0.527E+02 -.984E+02 -.129E+03   -.605E+00 0.196E+02 0.270E+02   0.943E-04 0.382E-03 0.463E-03
   -.401E+02 0.701E+02 0.908E+02   0.387E+02 -.886E+02 -.119E+03   0.137E+01 0.185E+02 0.281E+02   -.135E-03 0.516E-04 -.958E-04
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.469E+00 0.194E+02 0.272E+02   0.143E-03 0.162E-03 0.113E-03
   0.408E+02 -.714E+02 -.110E+03   -.399E+02 0.899E+02 0.139E+03   -.846E+00 -.185E+02 -.282E+02   -.138E-04 -.114E-03 -.459E-03
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   0.305E+02 -.296E+02 0.514E+01   -.294E+02 0.302E+02 -.495E+01   -.109E+01 -.598E+00 -.190E+00   -.116E-03 0.615E-04 -.869E-04
   -.279E+02 0.318E+02 -.270E+01   0.268E+02 -.325E+02 0.285E+01   0.109E+01 0.712E+00 -.150E+00   0.255E-03 -.213E-04 0.181E-04
   -.300E+02 0.271E+02 0.429E+01   0.288E+02 -.276E+02 -.417E+01   0.123E+01 0.504E+00 -.130E+00   -.561E-03 0.103E-03 0.301E-03
   -.310E+02 0.285E+02 0.298E+01   0.298E+02 -.291E+02 -.289E+01   0.124E+01 0.571E+00 -.940E-01   0.217E-03 -.268E-03 0.634E-04
   0.359E+02 0.506E+00 -.485E+02   -.416E+02 -.104E+01 0.536E+02   0.570E+01 0.537E+00 -.515E+01   0.478E-04 0.265E-04 -.488E-04
   0.522E+00 0.262E+00 -.710E+02   -.586E+00 -.295E+00 0.789E+02   0.629E-01 0.331E-01 -.789E+01   -.156E-04 0.185E-04 -.635E-04
   0.867E+00 0.417E-01 -.753E+02   -.963E+00 -.395E-01 0.832E+02   0.956E-01 -.245E-02 -.786E+01   -.155E-04 -.142E-04 0.134E-03
   0.240E+01 0.203E+00 -.723E+02   -.280E+01 -.257E+00 0.801E+02   0.403E+00 0.526E-01 -.779E+01   0.537E-04 0.215E-05 -.540E-04
   -.994E+01 -.117E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.120E+01 -.123E+00 0.763E+01   0.357E-05 0.279E-04 -.238E-04
   0.249E+00 0.115E+00 -.748E+02   -.281E+00 -.127E+00 0.827E+02   0.293E-01 0.119E-01 -.786E+01   0.160E-05 0.678E-05 -.497E-04
 -----------------------------------------------------------------------------------------------
   0.159E+02 0.102E+00 -.900E+02   -.677E-13 -.107E-13 0.782E-12   -.159E+02 -.111E+00 0.900E+02   0.647E-03 -.218E-03 0.695E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75624      0.63269      0.49484         0.000100      0.000852      0.003084
      2.90971      0.73584      7.34848        -0.001529     -0.003274     -0.000238
      2.82395      0.66665     14.28195         0.003735     -0.000523      0.005315
      2.06410      7.63543      6.32467         0.002029      0.002509     -0.002761
      1.86048      7.53430     13.32569         0.005509      0.000552      0.005761
      1.90639      7.56154     20.21405         0.004061     -0.001856      0.003940
      7.53860      2.14373      0.44237         0.003063      0.000021     -0.005802
      7.46198      2.21376      7.30706        -0.001209      0.003328      0.001384
      7.53858      2.13653     14.26562        -0.001484      0.000892      0.001882
     -2.70110      6.10394      6.42241         0.001615     -0.000423     -0.006124
     -2.64821      6.06885     13.33866        -0.001963     -0.000391     -0.002508
     -2.69641      6.10812     20.22854         0.001166      0.001120      0.001308
      3.95644      5.44604      0.42004         0.000580     -0.000317     -0.006236
      3.96019      5.33145      7.29756        -0.002953     -0.003379      0.006754
      3.95422      5.45338     14.25856         0.001404     -0.001596      0.000803
      0.83633      2.88678      6.43046        -0.000992      0.000001     -0.005719
      0.83135      2.94837     13.35038        -0.004192     -0.004495      0.005650
      0.81397      2.87377     20.23661        -0.000701      0.001017      0.001003
      1.82395      7.52773      3.83417        -0.000740     -0.001248     -0.004429
      1.95025      7.59422     10.82549        -0.005645     -0.001471      0.002285
      1.90599      7.57333     17.71173        -0.000511     -0.001333      0.002852
      2.95218      0.73095      2.99500        -0.001302      0.003149      0.008430
      2.90313      0.71594      9.85375        -0.000156      0.000848      0.001724
      2.92064      0.72558     16.78300         0.000263     -0.001082      0.001907
     -2.81352      6.21439      3.92547         0.001634      0.007290     -0.006006
     -2.80145      6.19247     10.84616        -0.000534      0.002876     -0.003985
     -2.76625      6.17073     17.72668        -0.001902      0.003254     -0.003325
      7.46284      2.14883      2.94130         0.001256      0.001851     -0.003725
      7.60516      2.07045      9.80738        -0.000969      0.001227     -0.003525
      7.49171      2.13156     16.76817         0.002693     -0.000611      0.001671
      0.85293      2.76490      3.93142         0.001467     -0.001284     -0.000939
      0.84547      2.74137     10.85931        -0.001261     -0.000292      0.000005
      0.83797      2.78372     17.73558         0.000203     -0.003437      0.000131
      3.94926      5.35862      2.91701        -0.002149     -0.000797     -0.004987
      3.93984      5.55506      9.79181        -0.000720     -0.000377     -0.001422
      3.95156      5.41696     16.76169         0.001617      0.002476      0.002153
     -0.83810      4.03265      1.72050        -0.000976      0.000444      0.000310
     -0.84263      4.04059      8.61415         0.000771      0.000030     -0.000168
     -0.84634      4.03286     15.53441         0.005844      0.004329      0.002056
      5.63941      4.24169      5.12736         0.002164      0.001831     -0.002998
      5.62036      4.24460     12.05119         0.000130     -0.002142      0.000700
      5.63002      4.24250     18.95218         0.003945      0.000901      0.000298
      1.71382      5.50538      1.66088         0.003973     -0.003222     -0.001458
      1.71544      5.54280      8.54374        -0.001803      0.001770     -0.002125
      1.71352      5.51485     15.50606        -0.000663      0.001000     -0.000068
      3.08848      2.79169      5.17552         0.002227      0.001011     -0.000091
      3.07464      2.74292     12.10021        -0.003098      0.001404      0.001802
      3.06464      2.73441     18.99590         0.003388      0.001252      0.001098
     -0.86011      6.98974      1.71200         0.000329     -0.001226     -0.000840
     -0.87489      6.99008      8.59693        -0.000958     -0.001589      0.000406
     -0.84980      6.99148     15.52330         0.001819     -0.002788      0.002045
      5.67470      1.29298      5.11854        -0.000082      0.007314     -0.001832
      5.65716      1.28166     12.07134         0.001702     -0.005977      0.000132
      5.64448      1.28104     18.96847         0.000628      0.002701      0.000745
      5.00368      1.03546      1.59402        -0.005292     -0.000606      0.002385
      5.06640      1.00568      8.60530        -0.001249      0.001126     -0.001500
      5.02529      1.03438     15.46442         0.004324      0.000330     -0.001397
     -0.21869      7.26645      5.25641         0.003412      0.005163      0.002861
     -0.25135      7.24977     12.00852        -0.005574     -0.002584      0.001825
     -0.24973      7.24449     18.96908         0.001683      0.002699      0.000791
      6.15188      3.85586      1.66405        -0.001912      0.002049      0.001272
      6.15458      3.82609      8.70807        -0.003884     -0.000858      0.000030
      6.14945      3.83253     15.50799         0.006810     -0.001078     -0.000062
     -1.36121      4.48774      5.05669         0.002513     -0.001491      0.001311
     -1.37077      4.42390     11.95255        -0.001905      0.002712     -0.000974
     -1.36654      4.44064     18.91576         0.000443     -0.001702     -0.002510
      3.14828      3.37941      1.62149        -0.000299     -0.000618     -0.001225
      3.15428      3.41727      8.69110        -0.000519     -0.005983      0.000158
      3.16720      3.40243     15.49237        -0.000996      0.001040      0.000839
      1.60022      4.86983      5.10693         0.002597      0.000696      0.001973
      1.64387      4.86919     11.96919        -0.001944      0.000770     -0.000750
      1.62286      4.85814     18.93687         0.003027     -0.002783      0.000418
      4.75080      8.26776      1.96766         0.000588      0.000120      0.000218
      0.05577      0.00156      8.32828        -0.009019     -0.000586     -0.004924
      0.00442     -0.00054     15.73358        -0.002289      0.000063      0.001942
      4.67840      8.26483      5.27994         0.006147      0.001824     -0.004571
      0.00787      0.00178     12.43314        -0.000318      0.000596      0.003204
      4.77354      8.27119     19.19282         0.002750     -0.000910      0.003146
      1.17602      2.06007      1.69499        -0.001801      0.002843      0.001245
      1.20345      2.06206      8.64020        -0.001769     -0.001564     -0.002156
      1.20314      2.07832     15.50890         0.002558     -0.000472     -0.001508
      3.61001      6.05740      5.07759         0.003303     -0.000189      0.006007
      3.60435      6.22998     12.03938        -0.001832      0.000624     -0.002499
      3.57727      6.19893     18.94288         0.001065     -0.001644     -0.001156
      7.14686      0.01159      1.66547        -0.000973      0.000789      0.002427
      2.45689      8.26335      8.61029         0.000496     -0.000158      0.001600
      2.37985      8.27157     15.49717        -0.003092     -0.000864     -0.003922
      2.34713      0.00830      5.17980        -0.000408     -0.001830      0.004022
     -2.40809      8.27172     12.05657         0.000677      0.001126     -0.003079
      2.39095      0.00386     18.96730         0.002958     -0.000877      0.000533
     -3.58801      6.22165      1.67526        -0.000948     -0.002732      0.000793
     -3.57997      6.20383      8.62590        -0.002158     -0.000124     -0.002874
     -3.56995      6.19581     15.49984         0.000859     -0.000399     -0.002322
     -1.20741      2.15841      5.10545         0.000272     -0.002746      0.005529
     -1.16880      2.04770     12.04989        -0.001748      0.000770     -0.001634
     -1.19609      2.07616     18.95403         0.001725      0.001181     -0.000774
     -0.03496      5.48114      6.87705        -0.001781     -0.003672      0.006271
     -0.00492      5.49848     13.77406        -0.001991      0.000270     -0.003485
     -0.01553      5.49665     20.69588        -0.000270     -0.001730      0.004199
      4.81068      2.76597      6.88200         0.000314     -0.000617      0.001483
      4.79821      2.77468     13.77493        -0.000274      0.001649     -0.004427
      4.80323      2.78611     20.66205         0.002096      0.002308      0.001375
      4.76671      2.72939      3.40293         0.001211     -0.002392      0.002451
      4.75869      2.71031     10.36323        -0.000919      0.000131     -0.001675
      4.76702      2.74170     17.23921        -0.000607     -0.000865     -0.001797
      0.05112      5.59096      3.39867        -0.000703      0.001061      0.002370
      0.02525      5.54145     10.29177        -0.000416      0.001390     -0.002069
      0.01767      5.53113     17.21797         0.001555     -0.000251     -0.003735
      3.65797      0.24657      1.69810         0.012512     -0.002229     -0.014279
      3.69607      0.25382      8.59828         0.003693      0.000018     -0.005579
      3.67519      0.24786     15.51183        -0.011266      0.005056     -0.001748
      1.13737      8.03487      5.13499        -0.007105     -0.004976      0.000748
      1.10661      8.01958     12.06024         0.006935      0.008042     -0.009366
      1.10560      8.02197     18.96756        -0.003419     -0.001164     -0.005538
      7.50077      3.06976      1.69097         0.006260     -0.001742      0.008389
      7.51093      3.05618      8.61109         0.002817     -0.003300      0.000583
      7.50527      3.05443     15.51972        -0.011964     -0.002161      0.001899
     -2.72854      5.24137      5.13185        -0.001020     -0.002619      0.008770
     -2.71755      5.20993     12.04683         0.002988     -0.004877      0.008693
     -2.72005      5.22108     18.95476        -0.004343     -0.006024      0.001763
      3.15483      4.93996      1.65035         0.003480      0.002570      0.007642
      3.16013      4.97484      8.58112         0.003386      0.010177     -0.006356
      3.16203      4.96563     15.50381        -0.000530     -0.000653     -0.001069
      1.62804      3.30676      5.16306        -0.002586     -0.001005      0.001294
      1.63261      3.31101     12.07072         0.010475     -0.001416     -0.003894
      1.61893      3.29575     18.97735        -0.001752      0.003030      0.001734
      3.95229      8.19628      5.93894        -0.011901     -0.001345      0.005459
     -0.00035     -0.00239     13.41133        -0.001500      0.000359      0.001919
      4.76118      8.27139     20.17098        -0.000756     -0.000208      0.002351
      4.69902      8.26097      2.94842         0.000429     -0.000564     -0.003326
      0.20588      0.01707      7.35779        -0.008626      0.001671     -0.002510
     -4.77569      8.27030     16.71202        -0.003520      0.000239      0.000444
 -----------------------------------------------------------------------------------
    total drift:                                0.009282     -0.009607      0.004434


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61425391 eV

  energy  without entropy=     -934.61425391  energy(sigma->0) =     -934.61425391
 
 d Force = 0.1691613E-04[-0.149E-06, 0.340E-04]  d Energy = 0.1676321E-04 0.153E-06
 d Force =-0.1900357E+00[-0.190E+00,-0.190E+00]  d Ewald  =-0.1900367E+00 0.986E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.52979      0.68434     -0.50871
      0.68434    -43.31892     -0.22102
     -0.50871     -0.22102    -45.76703
  FORCES: max atom, RMS     0.019115    0.005708
  FORCE total and by dimension    0.065581    0.014279
  Stress total and by dimension   78.941643   47.529795


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


    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   :      61352.85 KBytes
  max/ min on nodes  :       5747.77       4788.49

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    7.88: real time    7.92


----------------------------------------- Iteration   29(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1851750E-04  (-0.2744897E-03)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8614004 magnetization 

 Broyden mixing:
  rms(total) = 0.12804E-02    rms(broyden)= 0.12744E-02
  rms(prec ) = 0.13066E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.20289895
  -Hartree energ DENC   =    -17285.71005350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61516454
  PAW double counting   =    101749.54901243  -101745.81615986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.69673989
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61427285 eV

  energy without entropy =     -934.61427285  energy(sigma->0) =     -934.61427285


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




----------------------------------------- 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    0.73: 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) :-0.7097260E-05  (-0.8255728E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8613659 magnetization 

 Broyden mixing:
  rms(total) = 0.49753E-03    rms(broyden)= 0.49574E-03
  rms(prec ) = 0.52275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0058
  1.0058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.20289895
  -Hartree energ DENC   =    -17285.72051051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61592094
  PAW double counting   =    101750.69813986  -101746.96540359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68693007
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61427994 eV

  energy without entropy =     -934.61427994  energy(sigma->0) =     -934.61427994


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




----------------------------------------- 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    0.52: real time    0.52
    ORTHCH:  cpu 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    1.06: real time    1.06

 eigenvalue-minimisations  :  2706
 total energy-change (2. order) : 0.7952331E-06  (-0.2279886E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8613788 magnetization 

 Broyden mixing:
  rms(total) = 0.29731E-03    rms(broyden)= 0.29708E-03
  rms(prec ) = 0.31471E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6397
  1.0509  2.2286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.20289895
  -Hartree energ DENC   =    -17285.72075482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61590894
  PAW double counting   =    101750.96853900  -101747.23604584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68642987
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61427915 eV

  energy without entropy =     -934.61427915  energy(sigma->0) =     -934.61427915


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




----------------------------------------- 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    0.47: 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    0.97: real time    0.97

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) : 0.1062435E-06  (-0.1396995E-06)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8613788 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.20289895
  -Hartree energ DENC   =    -17285.72034271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61584676
  PAW double counting   =    101751.31485138  -101747.58273489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.68640301
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61427904 eV

  energy without entropy =     -934.61427904  energy(sigma->0) =     -934.61427904


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




 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 -71.4944       2 -71.4852       3 -71.4731       4 -71.5836       5 -71.4653
       6 -71.4788       7 -71.5212       8 -71.4709       9 -71.4852      10 -71.5382
      11 -71.4554      12 -71.4706      13 -71.5356      14 -71.4759      15 -71.4844
      16 -71.5197      17 -71.4792      18 -71.4684      19 -71.5003      20 -71.5070
      21 -71.5145      22 -71.4859      23 -71.4964      24 -71.4584      25 -71.5719
      26 -71.5000      27 -71.4979      28 -71.5077      29 -71.5025      30 -71.4660
      31 -71.5438      32 -71.5022      33 -71.4881      34 -71.5410      35 -71.4748
      36 -71.4575      37 -71.7145      38 -71.7384      39 -71.6935      40 -71.7818
      41 -71.7165      42 -71.7255      43 -71.7388      44 -71.7337      45 -71.6917
      46 -71.7496      47 -71.7286      48 -71.7231      49 -71.7325      50 -71.7286
      51 -71.6916      52 -71.6869      53 -71.7416      54 -71.7276      55 -71.7119
      56 -71.7003      57 -71.6876      58 -71.6886      59 -71.6984      60 -71.7066
      61 -71.7063      62 -71.6994      63 -71.6887      64 -71.8133      65 -71.6842
      66 -71.7047      67 -71.7064      68 -71.6939      69 -71.6868      70 -71.7744
      71 -71.6980      72 -71.6993      73 -71.1035      74 -71.0114      75 -71.1924
      76 -71.2641      77 -71.0815      78 -71.2035      79 -44.6217      80 -44.5768
      81 -44.6009      82 -44.7287      83 -44.6098      84 -44.5976      85 -44.5998
      86 -44.6633      87 -44.6109      88 -44.8469      89 -44.6000      90 -44.6164
      91 -44.6395      92 -44.5531      93 -44.6018      94 -44.6366      95 -44.6041
      96 -44.5995      97 -44.8584      98 -44.9348      99 -44.9138     100 -44.9375
     101 -44.8016     102 -44.8022     103 -44.9250     104 -44.8697     105 -44.8893
     106 -44.8409     107 -44.8613     108 -44.8174     109 -86.5561     110 -86.5512
     111 -86.5243     112 -86.5712     113 -86.5477     114 -86.5525     115 -86.5550
     116 -86.5501     117 -86.5294     118 -86.6185     119 -86.5368     120 -86.5451
     121 -86.5725     122 -86.5436     123 -86.5259     124 -86.5884     125 -86.5461
     126 -86.5433     127 -36.0971     128 -35.7483     129 -35.9414     130 -35.6689
     131 -35.6291     132 -35.9174
 
 
 
 E-fermi :   2.0605     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0491      2.00000
      2     -36.0424      2.00000
      3     -36.0329      2.00000
      4     -36.0269      2.00000
      5     -36.0040      2.00000
      6     -35.9898      2.00000
      7     -35.9886      2.00000
      8     -35.9739      2.00000
      9     -35.9591      2.00000
     10     -35.9569      2.00000
     11     -35.9366      2.00000
     12     -35.9253      2.00000
     13     -35.9221      2.00000
     14     -35.8577      2.00000
     15     -35.7829      2.00000
     16     -35.7687      2.00000
     17     -35.7620      2.00000
     18     -35.7450      2.00000
     19     -35.7402      2.00000
     20     -35.7359      2.00000
     21     -35.7318      2.00000
     22     -35.7273      2.00000
     23     -35.7269      2.00000
     24     -35.7264      2.00000
     25     -35.7253      2.00000
     26     -35.7245      2.00000
     27     -35.7232      2.00000
     28     -35.7222      2.00000
     29     -35.7023      2.00000
     30     -35.6799      2.00000
     31     -18.3422      2.00000
     32     -18.3088      2.00000
     33     -18.3059      2.00000
     34     -18.2954      2.00000
     35     -18.2710      2.00000
     36     -18.2594      2.00000
     37     -18.2544      2.00000
     38     -18.2502      2.00000
     39     -18.2432      2.00000
     40     -18.2249      2.00000
     41     -18.2189      2.00000
     42     -18.1784      2.00000
     43     -18.1684      2.00000
     44     -18.1591      2.00000
     45     -18.1549      2.00000
     46     -18.1423      2.00000
     47     -18.0728      2.00000
     48     -18.0648      2.00000
     49     -17.5661      2.00000
     50     -17.4494      2.00000
     51     -17.4475      2.00000
     52     -17.3320      2.00000
     53     -17.2915      2.00000
     54     -17.2721      2.00000
     55     -17.2556      2.00000
     56     -17.2513      2.00000
     57     -17.2380      2.00000
     58     -17.2333      2.00000
     59     -17.2248      2.00000
     60     -17.2241      2.00000
     61     -17.2189      2.00000
     62     -17.2020      2.00000
     63     -17.1919      2.00000
     64     -17.1835      2.00000
     65     -17.1819      2.00000
     66     -17.1630      2.00000
     67     -17.1597      2.00000
     68     -17.1525      2.00000
     69     -17.1315      2.00000
     70     -17.1243      2.00000
     71     -17.1154      2.00000
     72     -17.1108      2.00000
     73     -17.0974      2.00000
     74     -17.0902      2.00000
     75     -17.0837      2.00000
     76     -17.0802      2.00000
     77     -17.0763      2.00000
     78     -17.0732      2.00000
     79     -17.0659      2.00000
     80     -17.0565      2.00000
     81     -17.0552      2.00000
     82     -17.0510      2.00000
     83     -17.0432      2.00000
     84     -17.0398      2.00000
     85     -17.0370      2.00000
     86     -17.0330      2.00000
     87     -17.0255      2.00000
     88     -17.0058      2.00000
     89     -16.9967      2.00000
     90     -16.9839      2.00000
     91     -16.9764      2.00000
     92     -16.9637      2.00000
     93     -16.9610      2.00000
     94     -16.9541      2.00000
     95     -16.9367      2.00000
     96     -16.9149      2.00000
     97     -16.9004      2.00000
     98     -16.8974      2.00000
     99     -16.8941      2.00000
    100     -16.8909      2.00000
    101     -16.8885      2.00000
    102     -16.8856      2.00000
    103     -16.8779      2.00000
    104     -16.8752      2.00000
    105     -16.8708      2.00000
    106     -16.8694      2.00000
    107     -16.8655      2.00000
    108     -16.8584      2.00000
    109     -16.8566      2.00000
    110     -16.8521      2.00000
    111     -16.8467      2.00000
    112     -16.8379      2.00000
    113     -16.8357      2.00000
    114     -16.8330      2.00000
    115     -16.8235      2.00000
    116     -16.8089      2.00000
    117     -16.8016      2.00000
    118     -16.7969      2.00000
    119     -16.7927      2.00000
    120     -16.7834      2.00000
    121     -16.7738      2.00000
    122     -16.7436      2.00000
    123     -16.7306      2.00000
    124     -16.7061      2.00000
    125     -16.6967      2.00000
    126     -16.6926      2.00000
    127     -16.6868      2.00000
    128     -16.6832      2.00000
    129     -16.6822      2.00000
    130     -16.6740      2.00000
    131     -16.6430      2.00000
    132     -16.6424      2.00000
    133     -16.6366      2.00000
    134     -16.6269      2.00000
    135     -16.6107      2.00000
    136     -16.6030      2.00000
    137     -16.5983      2.00000
    138     -16.5954      2.00000
    139     -15.5906      2.00000
    140     -15.4560      2.00000
    141     -15.4450      2.00000
    142     -15.4392      2.00000
    143     -15.4238      2.00000
    144     -15.3936      2.00000
    145     -15.3842      2.00000
    146     -15.3812      2.00000
    147     -15.3762      2.00000
    148     -15.3721      2.00000
    149     -15.3630      2.00000
    150     -15.3463      2.00000
    151     -15.3258      2.00000
    152     -15.3239      2.00000
    153     -15.3137      2.00000
    154     -15.3065      2.00000
    155     -15.2770      2.00000
    156     -15.2546      2.00000
    157     -15.2444      2.00000
    158     -15.2332      2.00000
    159     -15.2307      2.00000
    160     -15.2261      2.00000
    161     -15.2075      2.00000
    162     -15.2067      2.00000
    163     -15.2020      2.00000
    164     -15.1967      2.00000
    165     -15.1892      2.00000
    166     -15.1858      2.00000
    167     -15.1850      2.00000
    168     -15.1759      2.00000
    169     -15.1719      2.00000
    170     -15.1696      2.00000
    171     -15.1643      2.00000
    172     -15.1564      2.00000
    173     -15.1455      2.00000
    174     -15.1422      2.00000
    175     -15.1297      2.00000
    176     -15.1011      2.00000
    177     -15.0968      2.00000
    178     -15.0923      2.00000
    179     -15.0891      2.00000
    180     -15.0854      2.00000
    181     -15.0809      2.00000
    182     -15.0577      2.00000
    183     -15.0556      2.00000
    184     -15.0490      2.00000
    185     -15.0430      2.00000
    186     -15.0378      2.00000
    187     -15.0323      2.00000
    188     -15.0141      2.00000
    189     -15.0098      2.00000
    190     -14.9563      2.00000
    191     -14.9489      2.00000
    192     -14.9350      2.00000
    193     -14.9058      2.00000
    194     -14.8034      2.00000
    195     -14.7510      2.00000
    196     -14.6582      2.00000
    197     -14.6498      2.00000
    198     -14.5299      2.00000
    199      -5.3331      2.00000
    200      -5.1883      2.00000
    201      -5.1787      2.00000
    202      -5.0071      2.00000
    203      -5.0046      2.00000
    204      -4.9395      2.00000
    205      -4.9309      2.00000
    206      -4.9229      2.00000
    207      -4.9120      2.00000
    208      -4.9056      2.00000
    209      -4.8960      2.00000
    210      -4.8594      2.00000
    211      -4.8479      2.00000
    212      -4.8301      2.00000
    213      -4.8287      2.00000
    214      -4.8252      2.00000
    215      -4.8130      2.00000
    216      -4.8091      2.00000
    217      -3.2035      2.00000
    218      -3.1361      2.00000
    219      -3.0853      2.00000
    220      -3.0738      2.00000
    221      -3.0387      2.00000
    222      -3.0274      2.00000
    223      -3.0257      2.00000
    224      -3.0186      2.00000
    225      -3.0105      2.00000
    226      -2.9972      2.00000
    227      -2.9923      2.00000
    228      -2.9873      2.00000
    229      -2.9813      2.00000
    230      -2.9771      2.00000
    231      -2.9603      2.00000
    232      -2.9337      2.00000
    233      -2.9286      2.00000
    234      -2.9254      2.00000
    235      -2.8715      2.00000
    236      -2.8581      2.00000
    237      -2.7995      2.00000
    238      -2.7854      2.00000
    239      -2.7768      2.00000
    240      -2.7555      2.00000
    241      -2.7504      2.00000
    242      -2.7227      2.00000
    243      -2.7030      2.00000
    244      -2.6576      2.00000
    245      -2.6544      2.00000
    246      -2.6429      2.00000
    247      -2.6401      2.00000
    248      -2.6271      2.00000
    249      -2.6063      2.00000
    250      -2.6015      2.00000
    251      -2.5762      2.00000
    252      -2.5672      2.00000
    253      -2.5557      2.00000
    254      -2.5495      2.00000
    255      -2.5446      2.00000
    256      -2.5436      2.00000
    257      -2.4973      2.00000
    258      -2.4810      2.00000
    259      -2.4794      2.00000
    260      -2.4724      2.00000
    261      -2.4629      2.00000
    262      -2.4577      2.00000
    263      -2.4401      2.00000
    264      -2.4346      2.00000
    265      -2.4329      2.00000
    266      -2.4223      2.00000
    267      -2.4084      2.00000
    268      -2.4073      2.00000
    269      -2.3832      2.00000
    270      -2.3580      2.00000
    271      -2.3398      2.00000
    272      -2.2972      2.00000
    273      -2.2734      2.00000
    274      -2.0899      2.00000
    275      -2.0035      2.00000
    276      -1.7897      2.00000
    277      -1.1182      2.00000
    278      -1.1004      2.00000
    279      -1.0681      2.00000
    280      -1.0568      2.00000
    281      -1.0509      2.00000
    282      -1.0216      2.00000
    283      -0.8960      2.00000
    284      -0.8747      2.00000
    285      -0.8695      2.00000
    286      -0.8629      2.00000
    287      -0.7951      2.00000
    288      -0.7898      2.00000
    289      -0.7498      2.00000
    290      -0.7431      2.00000
    291      -0.7204      2.00000
    292      -0.6970      2.00000
    293      -0.6912      2.00000
    294      -0.6875      2.00000
    295      -0.6809      2.00000
    296      -0.6629      2.00000
    297      -0.6528      2.00000
    298      -0.6175      2.00000
    299      -0.5376      2.00000
    300      -0.5224      2.00000
    301      -0.5172      2.00000
    302      -0.5126      2.00000
    303      -0.5009      2.00000
    304      -0.4957      2.00000
    305      -0.4890      2.00000
    306      -0.4710      2.00000
    307      -0.4665      2.00000
    308      -0.4649      2.00000
    309      -0.4626      2.00000
    310      -0.4488      2.00000
    311      -0.4315      2.00000
    312      -0.4072      2.00000
    313      -0.4000      2.00000
    314      -0.3923      2.00000
    315      -0.3793      2.00000
    316      -0.3642      2.00000
    317      -0.3489      2.00000
    318      -0.3451      2.00000
    319      -0.3404      2.00000
    320      -0.3306      2.00000
    321      -0.3170      2.00000
    322      -0.2979      2.00000
    323      -0.2875      2.00000
    324      -0.2783      2.00000
    325      -0.2669      2.00000
    326      -0.2658      2.00000
    327      -0.2548      2.00000
    328      -0.2443      2.00000
    329      -0.0673      2.00000
    330      -0.0595      2.00000
    331       0.0067      2.00000
    332       0.0170      2.00000
    333       0.0372      2.00000
    334       0.0380      2.00000
    335       0.0453      2.00000
    336       0.0484      2.00000
    337       0.0541      2.00000
    338       0.0835      2.00000
    339       0.0978      2.00000
    340       0.1113      2.00000
    341       0.1200      2.00000
    342       0.1357      2.00000
    343       0.1393      2.00000
    344       0.1755      2.00000
    345       0.1811      2.00000
    346       0.1853      2.00000
    347       0.1905      2.00000
    348       0.1992      2.00000
    349       0.2018      2.00000
    350       0.2064      2.00000
    351       0.2305      2.00000
    352       0.2439      2.00000
    353       0.2564      2.00000
    354       0.2624      2.00000
    355       0.2707      2.00000
    356       0.2801      2.00000
    357       0.2932      2.00000
    358       0.2970      2.00000
    359       0.3796      2.00000
    360       0.3960      2.00000
    361       0.4085      2.00000
    362       0.4103      2.00000
    363       0.4259      2.00000
    364       0.4566      2.00000
    365       0.4899      2.00000
    366       0.6818      2.00000
    367       0.8762      2.00000
    368       0.9279      2.00000
    369       0.9326      2.00000
    370       0.9424      2.00000
    371       0.9570      2.00000
    372       0.9683      2.00000
    373       0.9739      2.00000
    374       0.9992      2.00000
    375       1.0016      2.00000
    376       1.0160      2.00000
    377       1.0345      2.00000
    378       1.0428      2.00000
    379       1.0637      2.00000
    380       1.1251      2.00000
    381       1.1429      2.00000
    382       1.1890      2.00000
    383       1.1949      2.00000
    384       1.2039      2.00000
    385       1.2331      2.00000
    386       1.2383      2.00000
    387       1.2458      2.00000
    388       1.2489      2.00000
    389       1.2546      2.00000
    390       1.2618      2.00000
    391       1.2666      2.00000
    392       1.2713      2.00000
    393       1.2824      2.00000
    394       1.2869      2.00000
    395       1.3015      2.00000
    396       1.3074      2.00000
    397       1.3202      2.00000
    398       1.3272      2.00000
    399       1.3536      2.00000
    400       1.3718      2.00000
    401       1.3788      2.00000
    402       1.4063      2.00000
    403       1.4116      2.00000
    404       1.4246      2.00000
    405       1.4269      2.00000
    406       1.4385      2.00000
    407       1.4612      2.00000
    408       1.4774      2.00000
    409       1.4856      2.00000
    410       1.5244      2.00000
    411       1.5339      2.00000
    412       1.5402      2.00000
    413       1.5723      2.00000
    414       1.5852      2.00000
    415       1.6320      2.00000
    416       1.6359      2.00000
    417       1.6476      2.00000
    418       1.6522      2.00000
    419       1.6572      2.00000
    420       1.6797      2.00000
    421       1.6886      2.00000
    422       1.6946      2.00000
    423       1.6967      2.00000
    424       1.7028      2.00000
    425       1.7124      2.00000
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    427       1.7406      2.00000
    428       1.7460      2.00000
    429       1.7626      2.00000
    430       1.7838      2.00000
    431       1.8007      2.00000
    432       1.8064      2.00000
    433       7.1314      0.00000
    434       7.7435      0.00000
    435       7.7946      0.00000
    436       8.1718      0.00000
    437       8.4080      0.00000
    438       8.4499      0.00000
    439       8.4935      0.00000
    440       8.5046      0.00000
    441       8.5404      0.00000
    442       8.5506      0.00000
    443       8.5686      0.00000
    444       8.5847      0.00000
    445       8.5908      0.00000
    446       8.6181      0.00000
    447       8.6336      0.00000
    448       8.6618      0.00000
    449       8.6875      0.00000
    450       8.7021      0.00000
    451       8.7219      0.00000
    452       8.7288      0.00000
    453       8.7342      0.00000
    454       8.7392      0.00000
    455       8.7734      0.00000
    456       8.8221      0.00000
    457       8.8847      0.00000
    458       8.9320      0.00000
    459       8.9474      0.00000
    460       8.9607      0.00000
    461       9.0177      0.00000
    462       9.0261      0.00000
    463       9.0404      0.00000
    464       9.0439      0.00000
    465       9.0506      0.00000
    466       9.0719      0.00000
    467       9.0758      0.00000
    468       9.0844      0.00000
    469       9.0920      0.00000
    470       9.1210      0.00000
    471       9.1455      0.00000
    472       9.1551      0.00000
    473       9.1845      0.00000
    474       9.2011      0.00000
    475       9.2137      0.00000
    476       9.2337      0.00000
    477       9.2448      0.00000
    478       9.2482      0.00000
    479       9.2580      0.00000
    480       9.2607      0.00000
    481       9.2730      0.00000
    482       9.2783      0.00000
    483       9.2966      0.00000
    484       9.3031      0.00000
    485       9.3280      0.00000
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    487       9.3466      0.00000
    488       9.3707      0.00000
    489       9.3883      0.00000
    490       9.4553      0.00000
    491       9.4696      0.00000
    492       9.4955      0.00000
    493       9.5026      0.00000
    494       9.5150      0.00000
    495       9.5280      0.00000
    496       9.5353      0.00000
    497       9.5424      0.00000
    498       9.5474      0.00000
    499       9.5546      0.00000
    500       9.5636      0.00000
    501       9.5697      0.00000
    502       9.5772      0.00000
    503       9.5931      0.00000
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    505       9.6151      0.00000
    506       9.6200      0.00000
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    509       9.6593      0.00000
    510       9.6704      0.00000
    511       9.6751      0.00000
    512       9.6799      0.00000
    513       9.6960      0.00000
    514       9.7032      0.00000
    515       9.7098      0.00000
    516       9.7251      0.00000
    517       9.7361      0.00000
    518       9.7465      0.00000
    519       9.7753      0.00000
    520       9.7954      0.00000
    521       9.8181      0.00000
    522       9.8745      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0491      2.00000
      2     -36.0424      2.00000
      3     -36.0329      2.00000
      4     -36.0269      2.00000
      5     -36.0039      2.00000
      6     -35.9898      2.00000
      7     -35.9886      2.00000
      8     -35.9739      2.00000
      9     -35.9591      2.00000
     10     -35.9570      2.00000
     11     -35.9366      2.00000
     12     -35.9253      2.00000
     13     -35.9221      2.00000
     14     -35.8577      2.00000
     15     -35.7829      2.00000
     16     -35.7687      2.00000
     17     -35.7620      2.00000
     18     -35.7450      2.00000
     19     -35.7402      2.00000
     20     -35.7359      2.00000
     21     -35.7318      2.00000
     22     -35.7273      2.00000
     23     -35.7269      2.00000
     24     -35.7264      2.00000
     25     -35.7253      2.00000
     26     -35.7245      2.00000
     27     -35.7232      2.00000
     28     -35.7221      2.00000
     29     -35.7023      2.00000
     30     -35.6799      2.00000
     31     -18.3423      2.00000
     32     -18.3078      2.00000
     33     -18.3038      2.00000
     34     -18.2922      2.00000
     35     -18.2869      2.00000
     36     -18.2765      2.00000
     37     -18.2707      2.00000
     38     -18.2541      2.00000
     39     -18.2291      2.00000
     40     -18.2213      2.00000
     41     -18.2183      2.00000
     42     -18.2055      2.00000
     43     -18.1672      2.00000
     44     -18.1605      2.00000
     45     -18.1316      2.00000
     46     -18.1247      2.00000
     47     -18.1163      2.00000
     48     -18.0282      2.00000
     49     -17.4200      2.00000
     50     -17.3984      2.00000
     51     -17.3722      2.00000
     52     -17.3643      2.00000
     53     -17.3494      2.00000
     54     -17.3456      2.00000
     55     -17.3107      2.00000
     56     -17.2504      2.00000
     57     -17.2390      2.00000
     58     -17.2284      2.00000
     59     -17.2217      2.00000
     60     -17.2203      2.00000
     61     -17.2151      2.00000
     62     -17.2032      2.00000
     63     -17.1931      2.00000
     64     -17.1888      2.00000
     65     -17.1721      2.00000
     66     -17.1666      2.00000
     67     -17.1548      2.00000
     68     -17.1506      2.00000
     69     -17.1435      2.00000
     70     -17.1357      2.00000
     71     -17.1272      2.00000
     72     -17.1220      2.00000
     73     -17.1184      2.00000
     74     -17.1122      2.00000
     75     -17.1012      2.00000
     76     -17.0956      2.00000
     77     -17.0845      2.00000
     78     -17.0727      2.00000
     79     -17.0606      2.00000
     80     -17.0503      2.00000
     81     -17.0487      2.00000
     82     -17.0472      2.00000
     83     -17.0429      2.00000
     84     -17.0368      2.00000
     85     -17.0286      2.00000
     86     -17.0182      2.00000
     87     -17.0006      2.00000
     88     -16.9965      2.00000
     89     -16.9896      2.00000
     90     -16.9832      2.00000
     91     -16.9768      2.00000
     92     -16.9648      2.00000
     93     -16.9533      2.00000
     94     -16.9401      2.00000
     95     -16.9331      2.00000
     96     -16.9281      2.00000
     97     -16.9146      2.00000
     98     -16.9061      2.00000
     99     -16.9014      2.00000
    100     -16.8947      2.00000
    101     -16.8925      2.00000
    102     -16.8890      2.00000
    103     -16.8797      2.00000
    104     -16.8784      2.00000
    105     -16.8700      2.00000
    106     -16.8683      2.00000
    107     -16.8602      2.00000
    108     -16.8569      2.00000
    109     -16.8501      2.00000
    110     -16.8441      2.00000
    111     -16.8404      2.00000
    112     -16.8376      2.00000
    113     -16.8335      2.00000
    114     -16.8236      2.00000
    115     -16.8138      2.00000
    116     -16.8092      2.00000
    117     -16.8019      2.00000
    118     -16.7949      2.00000
    119     -16.7941      2.00000
    120     -16.7815      2.00000
    121     -16.7768      2.00000
    122     -16.7571      2.00000
    123     -16.7407      2.00000
    124     -16.7292      2.00000
    125     -16.7217      2.00000
    126     -16.7057      2.00000
    127     -16.6946      2.00000
    128     -16.6728      2.00000
    129     -16.6586      2.00000
    130     -16.6509      2.00000
    131     -16.6417      2.00000
    132     -16.6370      2.00000
    133     -16.6252      2.00000
    134     -16.6209      2.00000
    135     -16.6168      2.00000
    136     -16.6104      2.00000
    137     -16.6012      2.00000
    138     -16.5987      2.00000
    139     -15.5227      2.00000
    140     -15.4878      2.00000
    141     -15.4395      2.00000
    142     -15.4284      2.00000
    143     -15.4264      2.00000
    144     -15.4200      2.00000
    145     -15.3933      2.00000
    146     -15.3855      2.00000
    147     -15.3800      2.00000
    148     -15.3552      2.00000
    149     -15.3486      2.00000
    150     -15.3456      2.00000
    151     -15.3390      2.00000
    152     -15.3313      2.00000
    153     -15.3196      2.00000
    154     -15.3153      2.00000
    155     -15.3069      2.00000
    156     -15.3004      2.00000
    157     -15.2758      2.00000
    158     -15.2612      2.00000
    159     -15.2548      2.00000
    160     -15.2479      2.00000
    161     -15.2233      2.00000
    162     -15.2182      2.00000
    163     -15.2125      2.00000
    164     -15.2071      2.00000
    165     -15.2055      2.00000
    166     -15.1902      2.00000
    167     -15.1847      2.00000
    168     -15.1804      2.00000
    169     -15.1739      2.00000
    170     -15.1622      2.00000
    171     -15.1427      2.00000
    172     -15.1295      2.00000
    173     -15.1192      2.00000
    174     -15.1096      2.00000
    175     -15.1062      2.00000
    176     -15.0996      2.00000
    177     -15.0888      2.00000
    178     -15.0812      2.00000
    179     -15.0758      2.00000
    180     -15.0715      2.00000
    181     -15.0701      2.00000
    182     -15.0578      2.00000
    183     -15.0562      2.00000
    184     -15.0481      2.00000
    185     -15.0443      2.00000
    186     -15.0411      2.00000
    187     -15.0326      2.00000
    188     -15.0086      2.00000
    189     -14.9989      2.00000
    190     -14.9758      2.00000
    191     -14.9502      2.00000
    192     -14.9083      2.00000
    193     -14.8889      2.00000
    194     -14.7803      2.00000
    195     -14.7485      2.00000
    196     -14.6557      2.00000
    197     -14.6489      2.00000
    198     -14.5248      2.00000
    199      -5.1986      2.00000
    200      -5.1305      2.00000
    201      -5.0894      2.00000
    202      -5.0793      2.00000
    203      -5.0219      2.00000
    204      -5.0047      2.00000
    205      -4.9958      2.00000
    206      -4.9466      2.00000
    207      -4.9325      2.00000
    208      -4.9217      2.00000
    209      -4.9141      2.00000
    210      -4.9056      2.00000
    211      -4.8507      2.00000
    212      -4.8482      2.00000
    213      -4.8241      2.00000
    214      -4.7978      2.00000
    215      -4.7890      2.00000
    216      -4.7406      2.00000
    217      -3.3203      2.00000
    218      -3.2602      2.00000
    219      -3.2375      2.00000
    220      -3.2145      2.00000
    221      -3.2012      2.00000
    222      -3.1907      2.00000
    223      -3.1453      2.00000
    224      -3.0172      2.00000
    225      -3.0008      2.00000
    226      -2.9904      2.00000
    227      -2.9712      2.00000
    228      -2.9676      2.00000
    229      -2.9535      2.00000
    230      -2.9269      2.00000
    231      -2.9035      2.00000
    232      -2.8815      2.00000
    233      -2.8709      2.00000
    234      -2.8640      2.00000
    235      -2.8606      2.00000
    236      -2.8475      2.00000
    237      -2.8402      2.00000
    238      -2.8330      2.00000
    239      -2.8118      2.00000
    240      -2.8045      2.00000
    241      -2.8012      2.00000
    242      -2.7929      2.00000
    243      -2.7329      2.00000
    244      -2.6773      2.00000
    245      -2.6624      2.00000
    246      -2.6504      2.00000
    247      -2.6341      2.00000
    248      -2.6328      2.00000
    249      -2.6219      2.00000
    250      -2.6089      2.00000
    251      -2.5938      2.00000
    252      -2.5816      2.00000
    253      -2.5648      2.00000
    254      -2.5410      2.00000
    255      -2.4917      2.00000
    256      -2.4757      2.00000
    257      -2.4643      2.00000
    258      -2.4585      2.00000
    259      -2.4470      2.00000
    260      -2.4385      2.00000
    261      -2.4336      2.00000
    262      -2.4200      2.00000
    263      -2.4081      2.00000
    264      -2.3885      2.00000
    265      -2.3645      2.00000
    266      -2.3567      2.00000
    267      -2.3428      2.00000
    268      -2.3359      2.00000
    269      -2.3280      2.00000
    270      -2.3179      2.00000
    271      -2.2632      2.00000
    272      -2.2562      2.00000
    273      -2.1976      2.00000
    274      -2.0737      2.00000
    275      -1.9633      2.00000
    276      -1.7772      2.00000
    277      -1.0594      2.00000
    278      -0.9975      2.00000
    279      -0.9917      2.00000
    280      -0.9845      2.00000
    281      -0.9720      2.00000
    282      -0.9578      2.00000
    283      -0.9570      2.00000
    284      -0.8525      2.00000
    285      -0.8393      2.00000
    286      -0.8295      2.00000
    287      -0.7987      2.00000
    288      -0.7947      2.00000
    289      -0.7880      2.00000
    290      -0.7796      2.00000
    291      -0.7577      2.00000
    292      -0.6736      2.00000
    293      -0.6659      2.00000
    294      -0.6219      2.00000
    295      -0.6193      2.00000
    296      -0.5928      2.00000
    297      -0.5852      2.00000
    298      -0.5733      2.00000
    299      -0.5699      2.00000
    300      -0.5591      2.00000
    301      -0.5505      2.00000
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    304      -0.4922      2.00000
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    310      -0.4577      2.00000
    311      -0.4436      2.00000
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    314      -0.3990      2.00000
    315      -0.3935      2.00000
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    317      -0.3504      2.00000
    318      -0.3338      2.00000
    319      -0.3262      2.00000
    320      -0.3197      2.00000
    321      -0.3115      2.00000
    322      -0.2883      2.00000
    323      -0.2798      2.00000
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    332      -0.0908      2.00000
    333      -0.0616      2.00000
    334      -0.0521      2.00000
    335      -0.0382      2.00000
    336      -0.0344      2.00000
    337       0.0303      2.00000
    338       0.0423      2.00000
    339       0.0724      2.00000
    340       0.0973      2.00000
    341       0.1002      2.00000
    342       0.1037      2.00000
    343       0.1439      2.00000
    344       0.1519      2.00000
    345       0.1628      2.00000
    346       0.1684      2.00000
    347       0.1730      2.00000
    348       0.1801      2.00000
    349       0.2123      2.00000
    350       0.2187      2.00000
    351       0.2283      2.00000
    352       0.2324      2.00000
    353       0.2751      2.00000
    354       0.3060      2.00000
    355       0.3149      2.00000
    356       0.3236      2.00000
    357       0.3381      2.00000
    358       0.4235      2.00000
    359       0.4275      2.00000
    360       0.4478      2.00000
    361       0.4750      2.00000
    362       0.4840      2.00000
    363       0.5000      2.00000
    364       0.5107      2.00000
    365       0.5213      2.00000
    366       0.5639      2.00000
    367       0.8646      2.00000
    368       0.8988      2.00000
    369       0.9068      2.00000
    370       0.9200      2.00000
    371       0.9420      2.00000
    372       0.9678      2.00000
    373       1.0248      2.00000
    374       1.0444      2.00000
    375       1.0643      2.00000
    376       1.0854      2.00000
    377       1.0891      2.00000
    378       1.0999      2.00000
    379       1.1403      2.00000
    380       1.1578      2.00000
    381       1.1624      2.00000
    382       1.1769      2.00000
    383       1.1810      2.00000
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    385       1.2036      2.00000
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    392       1.2815      2.00000
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    394       1.3016      2.00000
    395       1.3179      2.00000
    396       1.3239      2.00000
    397       1.3381      2.00000
    398       1.3446      2.00000
    399       1.3467      2.00000
    400       1.3511      2.00000
    401       1.3774      2.00000
    402       1.3993      2.00000
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    405       1.4373      2.00000
    406       1.4409      2.00000
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    411       1.5025      2.00000
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    415       1.5565      2.00000
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    420       1.6024      2.00000
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    424       1.6662      2.00000
    425       1.6781      2.00000
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    429       1.7900      2.00000
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    432       1.8210      2.00000
    433       7.6911      0.00000
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    450       8.7390      0.00000
    451       8.7742      0.00000
    452       8.7807      0.00000
    453       8.8086      0.00000
    454       8.8342      0.00000
    455       8.8599      0.00000
    456       8.8774      0.00000
    457       8.8976      0.00000
    458       8.9085      0.00000
    459       8.9230      0.00000
    460       8.9465      0.00000
    461       8.9515      0.00000
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    465       9.0162      0.00000
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    469       9.1195      0.00000
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    471       9.1367      0.00000
    472       9.1529      0.00000
    473       9.1720      0.00000
    474       9.1888      0.00000
    475       9.2036      0.00000
    476       9.2264      0.00000
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    478       9.2532      0.00000
    479       9.2715      0.00000
    480       9.2804      0.00000
    481       9.3070      0.00000
    482       9.3205      0.00000
    483       9.3314      0.00000
    484       9.3366      0.00000
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    489       9.3908      0.00000
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    491       9.4029      0.00000
    492       9.4120      0.00000
    493       9.4202      0.00000
    494       9.4290      0.00000
    495       9.4491      0.00000
    496       9.4537      0.00000
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    500       9.4807      0.00000
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    506       9.5807      0.00000
    507       9.5846      0.00000
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    519       9.8108      0.00000
    520       9.8190      0.00000
    521       9.8392      0.00000
    522       9.8615      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0491      2.00000
      2     -36.0424      2.00000
      3     -36.0329      2.00000
      4     -36.0269      2.00000
      5     -36.0039      2.00000
      6     -35.9898      2.00000
      7     -35.9886      2.00000
      8     -35.9739      2.00000
      9     -35.9591      2.00000
     10     -35.9570      2.00000
     11     -35.9366      2.00000
     12     -35.9253      2.00000
     13     -35.9221      2.00000
     14     -35.8577      2.00000
     15     -35.7829      2.00000
     16     -35.7687      2.00000
     17     -35.7620      2.00000
     18     -35.7450      2.00000
     19     -35.7402      2.00000
     20     -35.7359      2.00000
     21     -35.7318      2.00000
     22     -35.7273      2.00000
     23     -35.7269      2.00000
     24     -35.7264      2.00000
     25     -35.7253      2.00000
     26     -35.7245      2.00000
     27     -35.7232      2.00000
     28     -35.7221      2.00000
     29     -35.7023      2.00000
     30     -35.6799      2.00000
     31     -18.3487      2.00000
     32     -18.3198      2.00000
     33     -18.2979      2.00000
     34     -18.2926      2.00000
     35     -18.2884      2.00000
     36     -18.2760      2.00000
     37     -18.2661      2.00000
     38     -18.2421      2.00000
     39     -18.2250      2.00000
     40     -18.2196      2.00000
     41     -18.2099      2.00000
     42     -18.2044      2.00000
     43     -18.1706      2.00000
     44     -18.1611      2.00000
     45     -18.1369      2.00000
     46     -18.1288      2.00000
     47     -18.1150      2.00000
     48     -18.0332      2.00000
     49     -17.4208      2.00000
     50     -17.4016      2.00000
     51     -17.3714      2.00000
     52     -17.3691      2.00000
     53     -17.3529      2.00000
     54     -17.3463      2.00000
     55     -17.3034      2.00000
     56     -17.2549      2.00000
     57     -17.2422      2.00000
     58     -17.2294      2.00000
     59     -17.2216      2.00000
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    135     -16.6192      2.00000
    136     -16.6122      2.00000
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    140     -15.4916      2.00000
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    142     -15.4275      2.00000
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    144     -15.4175      2.00000
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    198     -14.5243      2.00000
    199      -5.2018      2.00000
    200      -5.1322      2.00000
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    217      -3.3647      2.00000
    218      -3.2724      2.00000
    219      -3.2449      2.00000
    220      -3.2138      2.00000
    221      -3.1969      2.00000
    222      -3.1889      2.00000
    223      -3.0926      2.00000
    224      -3.0075      2.00000
    225      -2.9894      2.00000
    226      -2.9874      2.00000
    227      -2.9658      2.00000
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    230      -2.9358      2.00000
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    232      -2.8884      2.00000
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    236      -2.8515      2.00000
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    238      -2.8261      2.00000
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    240      -2.8016      2.00000
    241      -2.7947      2.00000
    242      -2.7845      2.00000
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    244      -2.6675      2.00000
    245      -2.6607      2.00000
    246      -2.6444      2.00000
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    250      -2.6032      2.00000
    251      -2.5920      2.00000
    252      -2.5818      2.00000
    253      -2.5621      2.00000
    254      -2.5405      2.00000
    255      -2.5003      2.00000
    256      -2.4889      2.00000
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    263      -2.4067      2.00000
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    270      -2.3209      2.00000
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    272      -2.2544      2.00000
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    274      -2.0825      2.00000
    275      -1.9836      2.00000
    276      -1.7780      2.00000
    277      -1.0709      2.00000
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    279      -0.9907      2.00000
    280      -0.9860      2.00000
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    300      -0.5586      2.00000
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    302      -0.5397      2.00000
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    305      -0.4881      2.00000
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    307      -0.4698      2.00000
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    315      -0.3926      2.00000
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    327      -0.2112      2.00000
    328      -0.2009      2.00000
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    330      -0.1566      2.00000
    331      -0.1119      2.00000
    332      -0.0841      2.00000
    333      -0.0548      2.00000
    334      -0.0422      2.00000
    335      -0.0381      2.00000
    336      -0.0344      2.00000
    337       0.0257      2.00000
    338       0.0443      2.00000
    339       0.0641      2.00000
    340       0.1012      2.00000
    341       0.1060      2.00000
    342       0.1130      2.00000
    343       0.1505      2.00000
    344       0.1537      2.00000
    345       0.1577      2.00000
    346       0.1659      2.00000
    347       0.1688      2.00000
    348       0.1859      2.00000
    349       0.2039      2.00000
    350       0.2086      2.00000
    351       0.2247      2.00000
    352       0.2328      2.00000
    353       0.2714      2.00000
    354       0.3107      2.00000
    355       0.3209      2.00000
    356       0.3356      2.00000
    357       0.3383      2.00000
    358       0.4251      2.00000
    359       0.4308      2.00000
    360       0.4521      2.00000
    361       0.4718      2.00000
    362       0.4869      2.00000
    363       0.5034      2.00000
    364       0.5112      2.00000
    365       0.5168      2.00000
    366       0.5623      2.00000
    367       0.8380      2.00000
    368       0.9023      2.00000
    369       0.9136      2.00000
    370       0.9215      2.00000
    371       0.9449      2.00000
    372       0.9843      2.00000
    373       1.0417      2.00000
    374       1.0469      2.00000
    375       1.0640      2.00000
    376       1.0819      2.00000
    377       1.0889      2.00000
    378       1.1020      2.00000
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    380       1.1491      2.00000
    381       1.1530      2.00000
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    383       1.1833      2.00000
    384       1.1887      2.00000
    385       1.1963      2.00000
    386       1.2076      2.00000
    387       1.2234      2.00000
    388       1.2277      2.00000
    389       1.2464      2.00000
    390       1.2554      2.00000
    391       1.2657      2.00000
    392       1.2742      2.00000
    393       1.2847      2.00000
    394       1.2979      2.00000
    395       1.3162      2.00000
    396       1.3283      2.00000
    397       1.3437      2.00000
    398       1.3479      2.00000
    399       1.3511      2.00000
    400       1.3637      2.00000
    401       1.3729      2.00000
    402       1.3913      2.00000
    403       1.4048      2.00000
    404       1.4077      2.00000
    405       1.4373      2.00000
    406       1.4409      2.00000
    407       1.4589      2.00000
    408       1.4727      2.00000
    409       1.4814      2.00000
    410       1.4940      2.00000
    411       1.5028      2.00000
    412       1.5169      2.00000
    413       1.5379      2.00000
    414       1.5487      2.00000
    415       1.5533      2.00000
    416       1.5638      2.00000
    417       1.5774      2.00000
    418       1.5817      2.00000
    419       1.5949      2.00000
    420       1.6100      2.00000
    421       1.6117      2.00000
    422       1.6262      2.00000
    423       1.6372      2.00000
    424       1.6527      2.00000
    425       1.6749      2.00000
    426       1.7304      2.00000
    427       1.7578      2.00000
    428       1.7714      2.00000
    429       1.7955      2.00000
    430       1.8018      2.00000
    431       1.8102      2.00000
    432       1.8202      2.00000
    433       7.6886      0.00000
    434       8.1006      0.00000
    435       8.1366      0.00000
    436       8.2101      0.00000
    437       8.2773      0.00000
    438       8.4198      0.00000
    439       8.4355      0.00000
    440       8.4479      0.00000
    441       8.4760      0.00000
    442       8.4895      0.00000
    443       8.5067      0.00000
    444       8.5513      0.00000
    445       8.5612      0.00000
    446       8.6066      0.00000
    447       8.6141      0.00000
    448       8.6498      0.00000
    449       8.6937      0.00000
    450       8.7547      0.00000
    451       8.7728      0.00000
    452       8.7949      0.00000
    453       8.8049      0.00000
    454       8.8323      0.00000
    455       8.8585      0.00000
    456       8.8798      0.00000
    457       8.8917      0.00000
    458       8.9123      0.00000
    459       8.9224      0.00000
    460       8.9281      0.00000
    461       8.9606      0.00000
    462       8.9662      0.00000
    463       8.9915      0.00000
    464       9.0035      0.00000
    465       9.0296      0.00000
    466       9.0549      0.00000
    467       9.0682      0.00000
    468       9.0804      0.00000
    469       9.1247      0.00000
    470       9.1334      0.00000
    471       9.1451      0.00000
    472       9.1544      0.00000
    473       9.1779      0.00000
    474       9.1854      0.00000
    475       9.2051      0.00000
    476       9.2343      0.00000
    477       9.2388      0.00000
    478       9.2519      0.00000
    479       9.2556      0.00000
    480       9.2784      0.00000
    481       9.3066      0.00000
    482       9.3241      0.00000
    483       9.3273      0.00000
    484       9.3365      0.00000
    485       9.3386      0.00000
    486       9.3513      0.00000
    487       9.3579      0.00000
    488       9.3810      0.00000
    489       9.3947      0.00000
    490       9.4001      0.00000
    491       9.4017      0.00000
    492       9.4207      0.00000
    493       9.4257      0.00000
    494       9.4293      0.00000
    495       9.4437      0.00000
    496       9.4534      0.00000
    497       9.4595      0.00000
    498       9.4748      0.00000
    499       9.4808      0.00000
    500       9.4942      0.00000
    501       9.5002      0.00000
    502       9.5029      0.00000
    503       9.5123      0.00000
    504       9.5395      0.00000
    505       9.5644      0.00000
    506       9.5735      0.00000
    507       9.5865      0.00000
    508       9.6150      0.00000
    509       9.6331      0.00000
    510       9.6496      0.00000
    511       9.6764      0.00000
    512       9.6856      0.00000
    513       9.7146      0.00000
    514       9.7289      0.00000
    515       9.7357      0.00000
    516       9.7568      0.00000
    517       9.7618      0.00000
    518       9.7794      0.00000
    519       9.8096      0.00000
    520       9.8193      0.00000
    521       9.8398      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.404   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.353
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.404   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.315
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.178  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.116  -0.031   0.373   0.084
  0.178   0.166  -0.046   0.116   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.031  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.73385-16857.63968-15890.29721    27.67678    46.26500   -31.86296
  Hartree  5633.65466  5603.16824  6048.89840    13.29482    27.04817    -5.51304
  E(xc)   -4053.01846 -4053.27060 -4048.68076     0.09950     0.02441    -0.24682
  Local   -2090.78444 -2011.92793 -3348.45375   -39.32043   -73.00805    23.21005
  n-local -2179.82483 -2181.05502 -2195.73818    -0.16717     0.59858     1.01603
  augment  1163.47509  1164.39792  1164.62176    -0.03160    -0.10347     0.81541
  Kinetic 15117.74812 15134.05351 15064.92824    -0.86822    -1.04459    12.07027
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.52258   -43.31245   -45.76038     0.68369    -0.21995    -0.51107
  in kB     -46.47105   -42.35407   -44.74785     0.66856    -0.21509    -0.49976
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.550E+01 0.102E+03   -.116E+03 0.279E+01 -.129E+03   0.190E+02 -.829E+01 0.264E+02   0.147E-03 0.152E-03 0.439E-03
   0.812E+02 -.297E+01 0.951E+02   -.976E+02 0.138E+02 -.122E+03   0.165E+02 -.108E+02 0.270E+02   -.161E-03 -.333E-03 0.292E-03
   0.930E+02 0.486E+01 0.107E+03   -.111E+03 0.424E+01 -.134E+03   0.179E+02 -.910E+01 0.268E+02   -.643E-04 -.126E-03 -.215E-03
   -.801E+02 0.430E+01 -.108E+03   0.982E+02 -.134E+02 0.134E+03   -.181E+02 0.916E+01 -.257E+02   0.915E-04 0.725E-04 -.429E-04
   -.858E+02 0.221E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   0.127E-03 0.273E-03 -.289E-03
   -.895E+02 -.153E+00 -.997E+02   0.107E+03 -.103E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.877E-04 -.410E-04 0.585E-04
   -.521E+02 0.788E+02 0.103E+03   0.527E+02 -.984E+02 -.129E+03   -.605E+00 0.196E+02 0.270E+02   0.993E-04 0.284E-03 0.244E-03
   -.400E+02 0.701E+02 0.908E+02   0.387E+02 -.886E+02 -.119E+03   0.137E+01 0.185E+02 0.281E+02   -.167E-03 0.117E-03 0.259E-03
   -.505E+02 0.764E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.468E+00 0.194E+02 0.272E+02   -.205E-03 0.862E-04 -.357E-03
   0.408E+02 -.714E+02 -.110E+03   -.399E+02 0.899E+02 0.139E+03   -.846E+00 -.185E+02 -.282E+02   -.269E-04 -.862E-04 0.118E-05
   0.405E+02 -.723E+02 -.956E+02   -.386E+02 0.909E+02 0.123E+03   -.195E+01 -.186E+02 -.279E+02   -.233E-04 -.877E-04 -.523E-03
   0.444E+02 -.746E+02 -.101E+03   -.435E+02 0.937E+02 0.128E+03   -.882E+00 -.191E+02 -.276E+02   0.136E-03 -.179E-03 0.136E-03
   -.435E+02 -.878E+02 0.102E+03   0.607E+02 0.984E+02 -.129E+03   -.173E+02 -.106E+02 0.267E+02   -.965E-04 -.955E-04 -.287E-03
   -.420E+02 -.708E+02 0.871E+02   0.596E+02 0.785E+02 -.115E+03   -.175E+02 -.770E+01 0.275E+02   0.140E-03 -.228E-03 0.486E-03
   -.418E+02 -.828E+02 0.108E+03   0.587E+02 0.929E+02 -.136E+03   -.168E+02 -.101E+02 0.271E+02   0.841E-04 -.228E-03 -.388E-03
   0.413E+02 0.770E+02 -.110E+03   -.585E+02 -.861E+02 0.138E+03   0.172E+02 0.912E+01 -.278E+02   -.207E-03 -.156E-04 0.277E-03
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   0.870E+00 0.406E-01 -.753E+02   -.966E+00 -.383E-01 0.832E+02   0.959E-01 -.263E-02 -.786E+01   -.741E-06 -.272E-05 0.106E-03
   0.240E+01 0.206E+00 -.723E+02   -.280E+01 -.260E+00 0.801E+02   0.403E+00 0.530E-01 -.779E+01   -.113E-04 0.282E-06 0.717E-04
   -.994E+01 -.117E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.119E+01 -.123E+00 0.763E+01   -.324E-04 0.253E-05 0.340E-04
   0.251E+00 0.116E+00 -.748E+02   -.284E+00 -.127E+00 0.827E+02   0.296E-01 0.120E-01 -.786E+01   0.716E-06 -.199E-05 -.894E-04
 -----------------------------------------------------------------------------------------------
   0.159E+02 0.979E-01 -.900E+02   -.171E-12 -.408E-14 0.455E-12   -.158E+02 -.107E+00 0.900E+02   0.184E-02 0.353E-03 0.753E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75626      0.63274      0.49489        -0.000100      0.000508      0.002466
      2.90963      0.73571      7.34846        -0.001610     -0.002587     -0.000507
      2.82388      0.66660     14.28200         0.003348     -0.000231      0.004748
      2.06416      7.63546      6.32457         0.002937      0.002553     -0.001483
      1.86054      7.53436     13.32569         0.005135     -0.000126      0.004951
      1.90643      7.56152     20.21405         0.003867     -0.001491      0.004085
      7.53863      2.14380      0.44234         0.002832     -0.000314     -0.005541
      7.46193      2.21381      7.30707        -0.000968      0.003011      0.000790
      7.53853      2.13655     14.26564        -0.001151      0.000725      0.001580
     -2.70110      6.10396      6.42236         0.001335     -0.000271     -0.004849
     -2.64821      6.06886     13.33865        -0.001839     -0.000188     -0.002019
     -2.69635      6.10810     20.22856         0.001142      0.001020      0.001446
      3.95642      5.44598      0.41992         0.001073     -0.000559     -0.004349
      3.96023      5.33140      7.29762        -0.002671     -0.002721      0.005409
      3.95426      5.45333     14.25856         0.001297     -0.001325      0.000358
      0.83628      2.88676      6.43043        -0.000716      0.000042     -0.005191
      0.83133      2.94837     13.35038        -0.004142     -0.004425      0.006034
      0.81397      2.87380     20.23663        -0.000582      0.000912      0.000915
      1.82385      7.52768      3.83414        -0.000402     -0.001093     -0.004909
      1.95014      7.59420     10.82544        -0.004681     -0.001981      0.001874
      1.90600      7.57332     17.71176        -0.000300     -0.001121      0.002037
      2.95228      0.73097      2.99502        -0.001635      0.002702      0.008440
      2.90315      0.71595      9.85371        -0.000478      0.000889      0.002098
      2.92065      0.72555     16.78305         0.000222     -0.000666      0.001725
     -2.81346      6.21443      3.92547         0.001701      0.006405     -0.005872
     -2.80147      6.19249     10.84617        -0.000617      0.002571     -0.003985
     -2.76627      6.17075     17.72672        -0.001892      0.003434     -0.003772
      7.46291      2.14880      2.94127         0.001304      0.001300     -0.002833
      7.60510      2.07043      9.80735        -0.000504      0.001575     -0.003236
      7.49173      2.13153     16.76819         0.002391     -0.000425      0.001464
      0.85295      2.76488      3.93143         0.001667     -0.001036     -0.000755
      0.84546      2.74135     10.85937        -0.001313     -0.000686     -0.000981
      0.83802      2.78363     17.73561         0.000019     -0.003174      0.000118
      3.94930      5.35869      2.91699        -0.001900     -0.000958     -0.005362
      3.93983      5.55503      9.79181        -0.001077     -0.000406     -0.001332
      3.95159      5.41698     16.76168         0.001550      0.002416      0.002407
     -0.83810      4.03266      1.72052        -0.000552      0.000671      0.000474
     -0.84258      4.04057      8.61414        -0.000226     -0.000593      0.000206
     -0.84630      4.03284     15.53446         0.005333      0.003897      0.001755
      5.63943      4.24171      5.12731         0.001491      0.001200     -0.002814
      5.62037      4.24460     12.05120        -0.000138     -0.002327      0.000457
      5.63009      4.24248     18.95220         0.003039      0.000416      0.000164
      1.71389      5.50537      1.66085         0.003162     -0.002730     -0.001084
      1.71543      5.54283      8.54371        -0.001309      0.001497     -0.001940
      1.71353      5.51486     15.50605        -0.000527      0.001012     -0.000186
      3.08851      2.79174      5.17557         0.002004      0.000924     -0.000122
      3.07463      2.74294     12.10025        -0.002197      0.001001      0.001605
      3.06468      2.73443     18.99593         0.003538      0.000821      0.001112
     -0.86011      6.98971      1.71199         0.000439     -0.000682     -0.000883
     -0.87488      6.99008      8.59696        -0.000652     -0.002219      0.000323
     -0.84976      6.99150     15.52332         0.001533     -0.002989      0.001801
      5.67472      1.29300      5.11851        -0.000019      0.007411     -0.001709
      5.65715      1.28160     12.07134         0.001476     -0.004021     -0.000034
      5.64452      1.28107     18.96849         0.000683      0.002353      0.000619
      5.00369      1.03548      1.59405        -0.004347     -0.000895      0.002010
      5.06635      1.00572      8.60524        -0.000519      0.001129     -0.001708
      5.02525      1.03437     15.46435         0.004518      0.000856     -0.001110
     -0.21866      7.26649      5.25652         0.002501      0.004668      0.002725
     -0.25137      7.24978     12.00856        -0.005386     -0.002978      0.002043
     -0.24971      7.24452     18.96909         0.001173      0.002373      0.000842
      6.15191      3.85586      1.66412        -0.002215      0.002094      0.001124
      6.15455      3.82610      8.70810        -0.003221     -0.000463      0.000068
      6.14949      3.83256     15.50798         0.006158     -0.000982      0.000356
     -1.36118      4.48774      5.05676         0.002627     -0.001836      0.000899
     -1.37079      4.42393     11.95251        -0.001362      0.002315     -0.000882
     -1.36652      4.44065     18.91570         0.000923     -0.001697     -0.002345
      3.14827      3.37942      1.62152         0.000523     -0.000567     -0.001085
      3.15426      3.41725      8.69108        -0.000922     -0.005536      0.000354
      3.16719      3.40244     15.49240        -0.000967      0.000647      0.000822
      1.60025      4.86984      5.10697         0.002350      0.000785      0.001929
      1.64384      4.86917     11.96916        -0.001713      0.001401     -0.000518
      1.62292      4.85810     18.93687         0.002447     -0.002093      0.000125
      4.75084      8.26776      1.96763         0.000597      0.000019     -0.000169
      0.05556      0.00157      8.32821        -0.008219     -0.000563     -0.004499
      0.00438     -0.00054     15.73356        -0.002206      0.000054      0.001837
      4.67838      8.26481      5.27987         0.005116      0.001714     -0.003387
      0.00782      0.00177     12.43310        -0.000222      0.000602      0.003424
      4.77358      8.27119     19.19292         0.002643     -0.000896      0.002885
      1.17601      2.06012      1.69503        -0.001448      0.002527      0.000958
      1.20340      2.06205      8.64016        -0.001397     -0.001600     -0.001811
      1.20316      2.07833     15.50891         0.002053     -0.000521     -0.001290
      3.61007      6.05738      5.07767         0.003017     -0.000556      0.005154
      3.60431      6.22996     12.03935        -0.001592      0.000747     -0.001982
      3.57730      6.19891     18.94288         0.000944     -0.001327     -0.001174
      7.14689      0.01160      1.66549        -0.001015      0.000619      0.001901
      2.45688      8.26338      8.61028        -0.000081     -0.000304      0.001368
      2.37978      8.27157     15.49708        -0.002737     -0.000895     -0.003020
      2.34711      0.00825      5.17982        -0.000272     -0.001552      0.003223
     -2.40810      8.27171     12.05652         0.000568      0.001128     -0.002757
      2.39097      0.00386     18.96732         0.002712     -0.000908      0.000821
     -3.58798      6.22160      1.67525        -0.000847     -0.002259      0.000670
     -3.58002      6.20386      8.62589        -0.001970     -0.000028     -0.002756
     -3.56992      6.19582     15.49983         0.000685     -0.000170     -0.001817
     -1.20737      2.15836      5.10554         0.000215     -0.002243      0.004648
     -1.16886      2.04772     12.04986        -0.001410      0.000680     -0.000983
     -1.19605      2.07619     18.95403         0.001712      0.000844     -0.000716
     -0.03500      5.48108      6.87717        -0.001665     -0.003308      0.005065
     -0.00493      5.49849     13.77402        -0.002048      0.000116     -0.002818
     -0.01555      5.49662     20.69595         0.000071     -0.001705      0.003412
      4.81072      2.76602      6.88203         0.000245     -0.000688      0.001062
      4.79822      2.77474     13.77489        -0.000112      0.001523     -0.003776
      4.80330      2.78612     20.66209         0.001787      0.002374      0.001059
      4.76671      2.72940      3.40298         0.000897     -0.002707      0.001909
      4.75865      2.71029     10.36319        -0.000925      0.000102     -0.001412
      4.76702      2.74168     17.23918        -0.000537     -0.000832     -0.001198
      0.05112      5.59105      3.39872        -0.000473      0.000834      0.002075
      0.02527      5.54147     10.29176        -0.000516      0.001507     -0.001598
      0.01769      5.53115     17.21792         0.001638     -0.000209     -0.003045
      3.65802      0.24656      1.69808         0.011554     -0.001432     -0.012926
      3.69606      0.25381      8.59823         0.002759      0.000234     -0.004844
      3.67515      0.24787     15.51185        -0.010373      0.003977     -0.001645
      1.13737      8.03488      5.13497        -0.007253     -0.004650      0.000287
      1.10661      8.01957     12.06024         0.006138      0.007532     -0.008397
      1.10562      8.02198     18.96757        -0.002961     -0.001326     -0.004988
      7.50080      3.06975      1.69099         0.006141     -0.001094      0.007525
      7.51093      3.05620      8.61110         0.002532     -0.003047      0.000727
      7.50527      3.05441     15.51977        -0.010688     -0.001674      0.001657
     -2.72851      5.24135      5.13184        -0.000588     -0.001197      0.007687
     -2.71756      5.20994     12.04684         0.002913     -0.004327      0.007885
     -2.72002      5.22108     18.95476        -0.003940     -0.005592      0.001784
      3.15490      4.93997      1.65033         0.002410      0.002326      0.006644
      3.16011      4.97484      8.58112         0.003418      0.009200     -0.005533
      3.16204      4.96563     15.50382        -0.000688     -0.000450     -0.001016
      1.62805      3.30678      5.16306        -0.002401     -0.001643      0.000878
      1.63261      3.31099     12.07074         0.009101     -0.001252     -0.003747
      1.61895      3.29573     18.97737        -0.001604      0.002926      0.001915
      3.95212      8.19624      5.93877        -0.010906     -0.001236      0.004515
     -0.00040     -0.00240     13.41129        -0.001483      0.000375      0.001714
      4.76118      8.27141     20.17107        -0.000749     -0.000239      0.002503
      4.69904      8.26093      2.94838         0.000474     -0.000547     -0.002900
      0.20559      0.01709      7.35771        -0.008362      0.001641     -0.002833
     -4.77577      8.27030     16.71200        -0.003545      0.000235      0.000490
 -----------------------------------------------------------------------------------
    total drift:                                0.008585     -0.008993      0.004369


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61427904 eV

  energy  without entropy=     -934.61427904  energy(sigma->0) =     -934.61427904
 
 d Force = 0.2540833E-04[ 0.236E-04, 0.273E-04]  d Energy = 0.2513235E-04 0.276E-06
 d Force =-0.6018368E-01[-0.602E-01,-0.602E-01]  d Ewald  =-0.6018430E-01 0.618E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.52258      0.68369     -0.51107
      0.68369    -43.31245     -0.21995
     -0.51107     -0.21995    -45.76038
  FORCES: max atom, RMS     0.017397    0.005167
  FORCE total and by dimension    0.059359    0.012926
  Stress total and by dimension   78.929910   47.522584
 Conjugate gradient step on ions:
 trial-energy change:   -0.000025  1 .order   -0.000025   -0.000027   -0.000024
  (g-gl).g = 0.866E-04      g.g   = 0.830E-04  gl.gl    = 0.580E-04
 g(Force)  = 0.830E-04   g(Stress)= 0.000E+00 ortho     =-0.149E-06
 gamma     =   1.49432
 trial     =   0.32941
 opt step  =   1.31763  (harmonic =   2.41767) maximal distance =0.00047965
 next E    =  -934.614354   (d E  =  -0.00010)


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


    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   :      61352.80 KBytes
  max/ min on nodes  :       5747.60       4788.51

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.44: real time    7.48


----------------------------------------- Iteration   30(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) :-0.3774199E-05  (-0.2470537E-02)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8616545 magnetization 

 Broyden mixing:
  rms(total) = 0.37773E-02    rms(broyden)= 0.37593E-02
  rms(prec ) = 0.38548E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.02198368
  -Hartree energ DENC   =    -17285.83723812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61850845
  PAW double counting   =    101751.34770119  -101747.61561913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.75305403
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61428292 eV

  energy without entropy =     -934.61428292  energy(sigma->0) =     -934.61428292


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




----------------------------------------- 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    0.73: 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  :  4176
 total energy-change (2. order) :-0.6077121E-04  (-0.7169868E-04)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8615782 magnetization 

 Broyden mixing:
  rms(total) = 0.14489E-02    rms(broyden)= 0.14435E-02
  rms(prec ) = 0.15252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0033
  1.0033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.02198368
  -Hartree energ DENC   =    -17285.86827665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62069967
  PAW double counting   =    101754.46190616  -101750.72999401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.72409758
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61434369 eV

  energy without entropy =     -934.61434369  energy(sigma->0) =     -934.61434369


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




----------------------------------------- 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    0.90: 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  :  5132
 total energy-change (2. order) : 0.5880807E-05  (-0.2344110E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8616193 magnetization 

 Broyden mixing:
  rms(total) = 0.88735E-03    rms(broyden)= 0.88658E-03
  rms(prec ) = 0.94085E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6479
  1.0579  2.2379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.02198368
  -Hartree energ DENC   =    -17285.87043515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62074175
  PAW double counting   =    101755.14953692  -101751.41821655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.72138350
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61433781 eV

  energy without entropy =     -934.61433781  energy(sigma->0) =     -934.61433781


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




----------------------------------------- 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    0.70: 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    1.25

 eigenvalue-minimisations  :  3933
 total energy-change (2. order) : 0.1162785E-05  (-0.1314537E-05)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8617238 magnetization 

 Broyden mixing:
  rms(total) = 0.29345E-03    rms(broyden)= 0.29305E-03
  rms(prec ) = 0.31560E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3293
  2.2318  0.9650  0.7910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.02198368
  -Hartree energ DENC   =    -17285.86974339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62057881
  PAW double counting   =    101756.11507003  -101752.38472578
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.72093504
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61433665 eV

  energy without entropy =     -934.61433665  energy(sigma->0) =     -934.61433665


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




----------------------------------------- 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    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  :  2454
 total energy-change (2. order) : 0.3365567E-06  (-0.7183548E-07)
 number of electron     864.0000119 magnetization 
 augmentation part      122.8617238 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.02198368
  -Hartree energ DENC   =    -17285.87153342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62073122
  PAW double counting   =    101756.20975567  -101752.47952318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.71918532
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61433631 eV

  energy without entropy =     -934.61433631  energy(sigma->0) =     -934.61433631


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




 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 -71.4933       2 -71.4860       3 -71.4732       4 -71.5844       5 -71.4660
       6 -71.4770       7 -71.5204       8 -71.4725       9 -71.4849      10 -71.5388
      11 -71.4561      12 -71.4695      13 -71.5347      14 -71.4777      15 -71.4842
      16 -71.5205      17 -71.4792      18 -71.4670      19 -71.5003      20 -71.5084
      21 -71.5130      22 -71.4842      23 -71.4970      24 -71.4583      25 -71.5717
      26 -71.5004      27 -71.4967      28 -71.5076      29 -71.5043      30 -71.4655
      31 -71.5437      32 -71.5027      33 -71.4870      34 -71.5410      35 -71.4762
      36 -71.4570      37 -71.7138      38 -71.7406      39 -71.6927      40 -71.7829
      41 -71.7174      42 -71.7244      43 -71.7373      44 -71.7356      45 -71.6914
      46 -71.7497      47 -71.7298      48 -71.7215      49 -71.7323      50 -71.7299
      51 -71.6909      52 -71.6870      53 -71.7423      54 -71.7263      55 -71.7111
      56 -71.7017      57 -71.6873      58 -71.6886      59 -71.6988      60 -71.7052
      61 -71.7058      62 -71.7009      63 -71.6886      64 -71.8138      65 -71.6850
      66 -71.7034      67 -71.7052      68 -71.6950      69 -71.6867      70 -71.7748
      71 -71.6988      72 -71.6976      73 -71.1027      74 -71.0129      75 -71.1914
      76 -71.2649      77 -71.0816      78 -71.2016      79 -44.6207      80 -44.5787
      81 -44.6003      82 -44.7298      83 -44.6108      84 -44.5960      85 -44.5993
      86 -44.6641      87 -44.6103      88 -44.8464      89 -44.6008      90 -44.6150
      91 -44.6390      92 -44.5549      93 -44.6015      94 -44.6372      95 -44.6050
      96 -44.5981      97 -44.8591      98 -44.9353      99 -44.9129     100 -44.9384
     101 -44.8020     102 -44.8011     103 -44.9245     104 -44.8711     105 -44.8891
     106 -44.8411     107 -44.8623     108 -44.8164     109 -86.5551     110 -86.5520
     111 -86.5239     112 -86.5711     113 -86.5481     114 -86.5510     115 -86.5543
     116 -86.5520     117 -86.5289     118 -86.6188     119 -86.5373     120 -86.5437
     121 -86.5717     122 -86.5452     123 -86.5255     124 -86.5888     125 -86.5465
     126 -86.5418     127 -36.0971     128 -35.7480     129 -35.9395     130 -35.6686
     131 -35.6304     132 -35.9163
 
 
 
 E-fermi :   2.0598     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0498      2.00000
      2     -36.0430      2.00000
      3     -36.0327      2.00000
      4     -36.0259      2.00000
      5     -36.0037      2.00000
      6     -35.9912      2.00000
      7     -35.9895      2.00000
      8     -35.9746      2.00000
      9     -35.9594      2.00000
     10     -35.9566      2.00000
     11     -35.9357      2.00000
     12     -35.9244      2.00000
     13     -35.9224      2.00000
     14     -35.8587      2.00000
     15     -35.7837      2.00000
     16     -35.7693      2.00000
     17     -35.7615      2.00000
     18     -35.7440      2.00000
     19     -35.7389      2.00000
     20     -35.7354      2.00000
     21     -35.7326      2.00000
     22     -35.7279      2.00000
     23     -35.7264      2.00000
     24     -35.7260      2.00000
     25     -35.7246      2.00000
     26     -35.7236      2.00000
     27     -35.7228      2.00000
     28     -35.7217      2.00000
     29     -35.7040      2.00000
     30     -35.6817      2.00000
     31     -18.3426      2.00000
     32     -18.3088      2.00000
     33     -18.3056      2.00000
     34     -18.2959      2.00000
     35     -18.2708      2.00000
     36     -18.2597      2.00000
     37     -18.2543      2.00000
     38     -18.2504      2.00000
     39     -18.2432      2.00000
     40     -18.2252      2.00000
     41     -18.2191      2.00000
     42     -18.1785      2.00000
     43     -18.1685      2.00000
     44     -18.1592      2.00000
     45     -18.1551      2.00000
     46     -18.1426      2.00000
     47     -18.0729      2.00000
     48     -18.0650      2.00000
     49     -17.5663      2.00000
     50     -17.4494      2.00000
     51     -17.4476      2.00000
     52     -17.3323      2.00000
     53     -17.2918      2.00000
     54     -17.2719      2.00000
     55     -17.2561      2.00000
     56     -17.2516      2.00000
     57     -17.2384      2.00000
     58     -17.2331      2.00000
     59     -17.2248      2.00000
     60     -17.2244      2.00000
     61     -17.2188      2.00000
     62     -17.2021      2.00000
     63     -17.1920      2.00000
     64     -17.1836      2.00000
     65     -17.1819      2.00000
     66     -17.1629      2.00000
     67     -17.1596      2.00000
     68     -17.1524      2.00000
     69     -17.1313      2.00000
     70     -17.1244      2.00000
     71     -17.1155      2.00000
     72     -17.1106      2.00000
     73     -17.0977      2.00000
     74     -17.0904      2.00000
     75     -17.0837      2.00000
     76     -17.0802      2.00000
     77     -17.0762      2.00000
     78     -17.0734      2.00000
     79     -17.0663      2.00000
     80     -17.0564      2.00000
     81     -17.0554      2.00000
     82     -17.0511      2.00000
     83     -17.0435      2.00000
     84     -17.0399      2.00000
     85     -17.0368      2.00000
     86     -17.0329      2.00000
     87     -17.0253      2.00000
     88     -17.0055      2.00000
     89     -16.9967      2.00000
     90     -16.9842      2.00000
     91     -16.9764      2.00000
     92     -16.9641      2.00000
     93     -16.9609      2.00000
     94     -16.9543      2.00000
     95     -16.9367      2.00000
     96     -16.9149      2.00000
     97     -16.9004      2.00000
     98     -16.8973      2.00000
     99     -16.8943      2.00000
    100     -16.8910      2.00000
    101     -16.8880      2.00000
    102     -16.8852      2.00000
    103     -16.8781      2.00000
    104     -16.8753      2.00000
    105     -16.8707      2.00000
    106     -16.8694      2.00000
    107     -16.8652      2.00000
    108     -16.8588      2.00000
    109     -16.8563      2.00000
    110     -16.8523      2.00000
    111     -16.8468      2.00000
    112     -16.8381      2.00000
    113     -16.8357      2.00000
    114     -16.8330      2.00000
    115     -16.8234      2.00000
    116     -16.8090      2.00000
    117     -16.8016      2.00000
    118     -16.7970      2.00000
    119     -16.7925      2.00000
    120     -16.7835      2.00000
    121     -16.7740      2.00000
    122     -16.7438      2.00000
    123     -16.7309      2.00000
    124     -16.7061      2.00000
    125     -16.6964      2.00000
    126     -16.6924      2.00000
    127     -16.6868      2.00000
    128     -16.6833      2.00000
    129     -16.6826      2.00000
    130     -16.6743      2.00000
    131     -16.6432      2.00000
    132     -16.6422      2.00000
    133     -16.6368      2.00000
    134     -16.6271      2.00000
    135     -16.6106      2.00000
    136     -16.6028      2.00000
    137     -16.5981      2.00000
    138     -16.5958      2.00000
    139     -15.5907      2.00000
    140     -15.4564      2.00000
    141     -15.4450      2.00000
    142     -15.4395      2.00000
    143     -15.4239      2.00000
    144     -15.3938      2.00000
    145     -15.3842      2.00000
    146     -15.3816      2.00000
    147     -15.3762      2.00000
    148     -15.3723      2.00000
    149     -15.3631      2.00000
    150     -15.3464      2.00000
    151     -15.3259      2.00000
    152     -15.3238      2.00000
    153     -15.3137      2.00000
    154     -15.3064      2.00000
    155     -15.2774      2.00000
    156     -15.2547      2.00000
    157     -15.2445      2.00000
    158     -15.2333      2.00000
    159     -15.2308      2.00000
    160     -15.2260      2.00000
    161     -15.2075      2.00000
    162     -15.2067      2.00000
    163     -15.2021      2.00000
    164     -15.1970      2.00000
    165     -15.1894      2.00000
    166     -15.1858      2.00000
    167     -15.1853      2.00000
    168     -15.1756      2.00000
    169     -15.1719      2.00000
    170     -15.1696      2.00000
    171     -15.1644      2.00000
    172     -15.1565      2.00000
    173     -15.1454      2.00000
    174     -15.1424      2.00000
    175     -15.1300      2.00000
    176     -15.1014      2.00000
    177     -15.0970      2.00000
    178     -15.0923      2.00000
    179     -15.0890      2.00000
    180     -15.0854      2.00000
    181     -15.0811      2.00000
    182     -15.0577      2.00000
    183     -15.0554      2.00000
    184     -15.0493      2.00000
    185     -15.0429      2.00000
    186     -15.0378      2.00000
    187     -15.0325      2.00000
    188     -15.0144      2.00000
    189     -15.0097      2.00000
    190     -14.9563      2.00000
    191     -14.9490      2.00000
    192     -14.9350      2.00000
    193     -14.9062      2.00000
    194     -14.8023      2.00000
    195     -14.7500      2.00000
    196     -14.6576      2.00000
    197     -14.6499      2.00000
    198     -14.5311      2.00000
    199      -5.3331      2.00000
    200      -5.1882      2.00000
    201      -5.1787      2.00000
    202      -5.0071      2.00000
    203      -5.0046      2.00000
    204      -4.9394      2.00000
    205      -4.9310      2.00000
    206      -4.9228      2.00000
    207      -4.9119      2.00000
    208      -4.9055      2.00000
    209      -4.8960      2.00000
    210      -4.8593      2.00000
    211      -4.8479      2.00000
    212      -4.8298      2.00000
    213      -4.8288      2.00000
    214      -4.8255      2.00000
    215      -4.8128      2.00000
    216      -4.8089      2.00000
    217      -3.2042      2.00000
    218      -3.1362      2.00000
    219      -3.0854      2.00000
    220      -3.0738      2.00000
    221      -3.0381      2.00000
    222      -3.0272      2.00000
    223      -3.0256      2.00000
    224      -3.0188      2.00000
    225      -3.0105      2.00000
    226      -2.9971      2.00000
    227      -2.9923      2.00000
    228      -2.9873      2.00000
    229      -2.9815      2.00000
    230      -2.9771      2.00000
    231      -2.9604      2.00000
    232      -2.9338      2.00000
    233      -2.9286      2.00000
    234      -2.9255      2.00000
    235      -2.8709      2.00000
    236      -2.8587      2.00000
    237      -2.7993      2.00000
    238      -2.7855      2.00000
    239      -2.7768      2.00000
    240      -2.7558      2.00000
    241      -2.7503      2.00000
    242      -2.7236      2.00000
    243      -2.7024      2.00000
    244      -2.6576      2.00000
    245      -2.6545      2.00000
    246      -2.6430      2.00000
    247      -2.6401      2.00000
    248      -2.6272      2.00000
    249      -2.6063      2.00000
    250      -2.6016      2.00000
    251      -2.5761      2.00000
    252      -2.5672      2.00000
    253      -2.5556      2.00000
    254      -2.5497      2.00000
    255      -2.5446      2.00000
    256      -2.5438      2.00000
    257      -2.4975      2.00000
    258      -2.4812      2.00000
    259      -2.4794      2.00000
    260      -2.4723      2.00000
    261      -2.4631      2.00000
    262      -2.4579      2.00000
    263      -2.4399      2.00000
    264      -2.4351      2.00000
    265      -2.4333      2.00000
    266      -2.4221      2.00000
    267      -2.4082      2.00000
    268      -2.4071      2.00000
    269      -2.3830      2.00000
    270      -2.3577      2.00000
    271      -2.3398      2.00000
    272      -2.2974      2.00000
    273      -2.2730      2.00000
    274      -2.0904      2.00000
    275      -2.0035      2.00000
    276      -1.7890      2.00000
    277      -1.1183      2.00000
    278      -1.1009      2.00000
    279      -1.0674      2.00000
    280      -1.0566      2.00000
    281      -1.0506      2.00000
    282      -1.0225      2.00000
    283      -0.8964      2.00000
    284      -0.8747      2.00000
    285      -0.8695      2.00000
    286      -0.8630      2.00000
    287      -0.7952      2.00000
    288      -0.7899      2.00000
    289      -0.7499      2.00000
    290      -0.7431      2.00000
    291      -0.7204      2.00000
    292      -0.6971      2.00000
    293      -0.6912      2.00000
    294      -0.6876      2.00000
    295      -0.6809      2.00000
    296      -0.6630      2.00000
    297      -0.6528      2.00000
    298      -0.6176      2.00000
    299      -0.5379      2.00000
    300      -0.5226      2.00000
    301      -0.5173      2.00000
    302      -0.5125      2.00000
    303      -0.5006      2.00000
    304      -0.4954      2.00000
    305      -0.4891      2.00000
    306      -0.4712      2.00000
    307      -0.4665      2.00000
    308      -0.4649      2.00000
    309      -0.4627      2.00000
    310      -0.4490      2.00000
    311      -0.4316      2.00000
    312      -0.4073      2.00000
    313      -0.4000      2.00000
    314      -0.3924      2.00000
    315      -0.3794      2.00000
    316      -0.3642      2.00000
    317      -0.3491      2.00000
    318      -0.3453      2.00000
    319      -0.3406      2.00000
    320      -0.3307      2.00000
    321      -0.3169      2.00000
    322      -0.2977      2.00000
    323      -0.2874      2.00000
    324      -0.2785      2.00000
    325      -0.2668      2.00000
    326      -0.2660      2.00000
    327      -0.2550      2.00000
    328      -0.2445      2.00000
    329      -0.0674      2.00000
    330      -0.0594      2.00000
    331       0.0065      2.00000
    332       0.0167      2.00000
    333       0.0371      2.00000
    334       0.0380      2.00000
    335       0.0452      2.00000
    336       0.0483      2.00000
    337       0.0541      2.00000
    338       0.0834      2.00000
    339       0.0977      2.00000
    340       0.1110      2.00000
    341       0.1202      2.00000
    342       0.1358      2.00000
    343       0.1392      2.00000
    344       0.1754      2.00000
    345       0.1810      2.00000
    346       0.1854      2.00000
    347       0.1906      2.00000
    348       0.1991      2.00000
    349       0.2021      2.00000
    350       0.2062      2.00000
    351       0.2305      2.00000
    352       0.2437      2.00000
    353       0.2561      2.00000
    354       0.2625      2.00000
    355       0.2707      2.00000
    356       0.2801      2.00000
    357       0.2934      2.00000
    358       0.2966      2.00000
    359       0.3796      2.00000
    360       0.3958      2.00000
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    364       0.4562      2.00000
    365       0.4893      2.00000
    366       0.6818      2.00000
    367       0.8754      2.00000
    368       0.9289      2.00000
    369       0.9335      2.00000
    370       0.9421      2.00000
    371       0.9571      2.00000
    372       0.9693      2.00000
    373       0.9747      2.00000
    374       0.9994      2.00000
    375       1.0017      2.00000
    376       1.0154      2.00000
    377       1.0337      2.00000
    378       1.0418      2.00000
    379       1.0639      2.00000
    380       1.1252      2.00000
    381       1.1428      2.00000
    382       1.1890      2.00000
    383       1.1948      2.00000
    384       1.2039      2.00000
    385       1.2333      2.00000
    386       1.2384      2.00000
    387       1.2452      2.00000
    388       1.2489      2.00000
    389       1.2547      2.00000
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    391       1.2671      2.00000
    392       1.2710      2.00000
    393       1.2823      2.00000
    394       1.2867      2.00000
    395       1.3014      2.00000
    396       1.3074      2.00000
    397       1.3204      2.00000
    398       1.3273      2.00000
    399       1.3537      2.00000
    400       1.3718      2.00000
    401       1.3786      2.00000
    402       1.4064      2.00000
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    432       1.8064      2.00000
    433       7.1318      0.00000
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    436       8.1716      0.00000
    437       8.4083      0.00000
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    441       8.5402      0.00000
    442       8.5508      0.00000
    443       8.5685      0.00000
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    458       8.9318      0.00000
    459       8.9473      0.00000
    460       8.9604      0.00000
    461       9.0181      0.00000
    462       9.0260      0.00000
    463       9.0405      0.00000
    464       9.0438      0.00000
    465       9.0505      0.00000
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    468       9.0844      0.00000
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    470       9.1208      0.00000
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    473       9.1843      0.00000
    474       9.2008      0.00000
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    478       9.2483      0.00000
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    480       9.2607      0.00000
    481       9.2731      0.00000
    482       9.2783      0.00000
    483       9.2967      0.00000
    484       9.3033      0.00000
    485       9.3283      0.00000
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    487       9.3466      0.00000
    488       9.3706      0.00000
    489       9.3881      0.00000
    490       9.4550      0.00000
    491       9.4695      0.00000
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    500       9.5638      0.00000
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    509       9.6594      0.00000
    510       9.6705      0.00000
    511       9.6751      0.00000
    512       9.6799      0.00000
    513       9.6961      0.00000
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    515       9.7099      0.00000
    516       9.7250      0.00000
    517       9.7361      0.00000
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    519       9.7754      0.00000
    520       9.7952      0.00000
    521       9.8180      0.00000
    522       9.8737      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0498      2.00000
      2     -36.0430      2.00000
      3     -36.0327      2.00000
      4     -36.0259      2.00000
      5     -36.0037      2.00000
      6     -35.9912      2.00000
      7     -35.9895      2.00000
      8     -35.9746      2.00000
      9     -35.9594      2.00000
     10     -35.9566      2.00000
     11     -35.9357      2.00000
     12     -35.9244      2.00000
     13     -35.9224      2.00000
     14     -35.8587      2.00000
     15     -35.7837      2.00000
     16     -35.7693      2.00000
     17     -35.7615      2.00000
     18     -35.7440      2.00000
     19     -35.7389      2.00000
     20     -35.7354      2.00000
     21     -35.7326      2.00000
     22     -35.7279      2.00000
     23     -35.7264      2.00000
     24     -35.7260      2.00000
     25     -35.7246      2.00000
     26     -35.7236      2.00000
     27     -35.7228      2.00000
     28     -35.7217      2.00000
     29     -35.7040      2.00000
     30     -35.6817      2.00000
     31     -18.3427      2.00000
     32     -18.3073      2.00000
     33     -18.3040      2.00000
     34     -18.2928      2.00000
     35     -18.2867      2.00000
     36     -18.2765      2.00000
     37     -18.2713      2.00000
     38     -18.2537      2.00000
     39     -18.2299      2.00000
     40     -18.2218      2.00000
     41     -18.2179      2.00000
     42     -18.2056      2.00000
     43     -18.1671      2.00000
     44     -18.1609      2.00000
     45     -18.1317      2.00000
     46     -18.1248      2.00000
     47     -18.1165      2.00000
     48     -18.0284      2.00000
     49     -17.4203      2.00000
     50     -17.3987      2.00000
     51     -17.3724      2.00000
     52     -17.3642      2.00000
     53     -17.3492      2.00000
     54     -17.3458      2.00000
     55     -17.3113      2.00000
     56     -17.2508      2.00000
     57     -17.2394      2.00000
     58     -17.2285      2.00000
     59     -17.2216      2.00000
     60     -17.2204      2.00000
     61     -17.2152      2.00000
     62     -17.2030      2.00000
     63     -17.1933      2.00000
     64     -17.1888      2.00000
     65     -17.1721      2.00000
     66     -17.1664      2.00000
     67     -17.1549      2.00000
     68     -17.1507      2.00000
     69     -17.1435      2.00000
     70     -17.1357      2.00000
     71     -17.1274      2.00000
     72     -17.1221      2.00000
     73     -17.1184      2.00000
     74     -17.1125      2.00000
     75     -17.1012      2.00000
     76     -17.0956      2.00000
     77     -17.0847      2.00000
     78     -17.0726      2.00000
     79     -17.0605      2.00000
     80     -17.0503      2.00000
     81     -17.0488      2.00000
     82     -17.0470      2.00000
     83     -17.0430      2.00000
     84     -17.0368      2.00000
     85     -17.0285      2.00000
     86     -17.0185      2.00000
     87     -17.0003      2.00000
     88     -16.9967      2.00000
     89     -16.9896      2.00000
     90     -16.9831      2.00000
     91     -16.9769      2.00000
     92     -16.9647      2.00000
     93     -16.9532      2.00000
     94     -16.9402      2.00000
     95     -16.9334      2.00000
     96     -16.9283      2.00000
     97     -16.9147      2.00000
     98     -16.9062      2.00000
     99     -16.9014      2.00000
    100     -16.8948      2.00000
    101     -16.8925      2.00000
    102     -16.8891      2.00000
    103     -16.8795      2.00000
    104     -16.8784      2.00000
    105     -16.8699      2.00000
    106     -16.8678      2.00000
    107     -16.8601      2.00000
    108     -16.8569      2.00000
    109     -16.8504      2.00000
    110     -16.8438      2.00000
    111     -16.8405      2.00000
    112     -16.8374      2.00000
    113     -16.8333      2.00000
    114     -16.8238      2.00000
    115     -16.8142      2.00000
    116     -16.8090      2.00000
    117     -16.8022      2.00000
    118     -16.7949      2.00000
    119     -16.7939      2.00000
    120     -16.7816      2.00000
    121     -16.7771      2.00000
    122     -16.7573      2.00000
    123     -16.7408      2.00000
    124     -16.7294      2.00000
    125     -16.7215      2.00000
    126     -16.7059      2.00000
    127     -16.6949      2.00000
    128     -16.6728      2.00000
    129     -16.6589      2.00000
    130     -16.6508      2.00000
    131     -16.6417      2.00000
    132     -16.6368      2.00000
    133     -16.6253      2.00000
    134     -16.6207      2.00000
    135     -16.6167      2.00000
    136     -16.6109      2.00000
    137     -16.6013      2.00000
    138     -16.5985      2.00000
    139     -15.5228      2.00000
    140     -15.4880      2.00000
    141     -15.4399      2.00000
    142     -15.4284      2.00000
    143     -15.4266      2.00000
    144     -15.4204      2.00000
    145     -15.3937      2.00000
    146     -15.3857      2.00000
    147     -15.3800      2.00000
    148     -15.3554      2.00000
    149     -15.3482      2.00000
    150     -15.3462      2.00000
    151     -15.3386      2.00000
    152     -15.3315      2.00000
    153     -15.3191      2.00000
    154     -15.3153      2.00000
    155     -15.3071      2.00000
    156     -15.3005      2.00000
    157     -15.2758      2.00000
    158     -15.2615      2.00000
    159     -15.2550      2.00000
    160     -15.2480      2.00000
    161     -15.2233      2.00000
    162     -15.2181      2.00000
    163     -15.2125      2.00000
    164     -15.2072      2.00000
    165     -15.2055      2.00000
    166     -15.1906      2.00000
    167     -15.1851      2.00000
    168     -15.1804      2.00000
    169     -15.1739      2.00000
    170     -15.1622      2.00000
    171     -15.1426      2.00000
    172     -15.1292      2.00000
    173     -15.1191      2.00000
    174     -15.1102      2.00000
    175     -15.1059      2.00000
    176     -15.1000      2.00000
    177     -15.0885      2.00000
    178     -15.0815      2.00000
    179     -15.0757      2.00000
    180     -15.0718      2.00000
    181     -15.0700      2.00000
    182     -15.0579      2.00000
    183     -15.0562      2.00000
    184     -15.0481      2.00000
    185     -15.0445      2.00000
    186     -15.0412      2.00000
    187     -15.0329      2.00000
    188     -15.0091      2.00000
    189     -14.9987      2.00000
    190     -14.9757      2.00000
    191     -14.9504      2.00000
    192     -14.9083      2.00000
    193     -14.8893      2.00000
    194     -14.7791      2.00000
    195     -14.7474      2.00000
    196     -14.6551      2.00000
    197     -14.6491      2.00000
    198     -14.5261      2.00000
    199      -5.1986      2.00000
    200      -5.1305      2.00000
    201      -5.0894      2.00000
    202      -5.0791      2.00000
    203      -5.0219      2.00000
    204      -5.0048      2.00000
    205      -4.9958      2.00000
    206      -4.9462      2.00000
    207      -4.9325      2.00000
    208      -4.9217      2.00000
    209      -4.9147      2.00000
    210      -4.9052      2.00000
    211      -4.8509      2.00000
    212      -4.8479      2.00000
    213      -4.8238      2.00000
    214      -4.7977      2.00000
    215      -4.7891      2.00000
    216      -4.7405      2.00000
    217      -3.3205      2.00000
    218      -3.2605      2.00000
    219      -3.2374      2.00000
    220      -3.2149      2.00000
    221      -3.2010      2.00000
    222      -3.1904      2.00000
    223      -3.1461      2.00000
    224      -3.0165      2.00000
    225      -3.0016      2.00000
    226      -2.9900      2.00000
    227      -2.9709      2.00000
    228      -2.9673      2.00000
    229      -2.9533      2.00000
    230      -2.9271      2.00000
    231      -2.9036      2.00000
    232      -2.8813      2.00000
    233      -2.8711      2.00000
    234      -2.8641      2.00000
    235      -2.8607      2.00000
    236      -2.8476      2.00000
    237      -2.8402      2.00000
    238      -2.8329      2.00000
    239      -2.8118      2.00000
    240      -2.8045      2.00000
    241      -2.8012      2.00000
    242      -2.7930      2.00000
    243      -2.7329      2.00000
    244      -2.6771      2.00000
    245      -2.6627      2.00000
    246      -2.6503      2.00000
    247      -2.6341      2.00000
    248      -2.6331      2.00000
    249      -2.6221      2.00000
    250      -2.6086      2.00000
    251      -2.5940      2.00000
    252      -2.5818      2.00000
    253      -2.5648      2.00000
    254      -2.5411      2.00000
    255      -2.4916      2.00000
    256      -2.4758      2.00000
    257      -2.4642      2.00000
    258      -2.4584      2.00000
    259      -2.4473      2.00000
    260      -2.4387      2.00000
    261      -2.4339      2.00000
    262      -2.4198      2.00000
    263      -2.4081      2.00000
    264      -2.3888      2.00000
    265      -2.3650      2.00000
    266      -2.3560      2.00000
    267      -2.3429      2.00000
    268      -2.3364      2.00000
    269      -2.3283      2.00000
    270      -2.3176      2.00000
    271      -2.2627      2.00000
    272      -2.2560      2.00000
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    274      -2.0735      2.00000
    275      -1.9639      2.00000
    276      -1.7765      2.00000
    277      -1.0593      2.00000
    278      -0.9972      2.00000
    279      -0.9916      2.00000
    280      -0.9846      2.00000
    281      -0.9727      2.00000
    282      -0.9577      2.00000
    283      -0.9569      2.00000
    284      -0.8526      2.00000
    285      -0.8395      2.00000
    286      -0.8295      2.00000
    287      -0.7984      2.00000
    288      -0.7954      2.00000
    289      -0.7881      2.00000
    290      -0.7796      2.00000
    291      -0.7578      2.00000
    292      -0.6735      2.00000
    293      -0.6660      2.00000
    294      -0.6219      2.00000
    295      -0.6194      2.00000
    296      -0.5930      2.00000
    297      -0.5854      2.00000
    298      -0.5735      2.00000
    299      -0.5698      2.00000
    300      -0.5591      2.00000
    301      -0.5504      2.00000
    302      -0.5429      2.00000
    303      -0.5339      2.00000
    304      -0.4924      2.00000
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    306      -0.4806      2.00000
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    310      -0.4578      2.00000
    311      -0.4441      2.00000
    312      -0.4266      2.00000
    313      -0.4183      2.00000
    314      -0.3991      2.00000
    315      -0.3937      2.00000
    316      -0.3576      2.00000
    317      -0.3503      2.00000
    318      -0.3337      2.00000
    319      -0.3260      2.00000
    320      -0.3199      2.00000
    321      -0.3114      2.00000
    322      -0.2885      2.00000
    323      -0.2799      2.00000
    324      -0.2570      2.00000
    325      -0.2511      2.00000
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    329      -0.1858      2.00000
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    331      -0.1077      2.00000
    332      -0.0909      2.00000
    333      -0.0616      2.00000
    334      -0.0522      2.00000
    335      -0.0383      2.00000
    336      -0.0347      2.00000
    337       0.0303      2.00000
    338       0.0423      2.00000
    339       0.0726      2.00000
    340       0.0971      2.00000
    341       0.1002      2.00000
    342       0.1037      2.00000
    343       0.1438      2.00000
    344       0.1521      2.00000
    345       0.1627      2.00000
    346       0.1685      2.00000
    347       0.1728      2.00000
    348       0.1800      2.00000
    349       0.2121      2.00000
    350       0.2186      2.00000
    351       0.2282      2.00000
    352       0.2324      2.00000
    353       0.2754      2.00000
    354       0.3057      2.00000
    355       0.3150      2.00000
    356       0.3236      2.00000
    357       0.3381      2.00000
    358       0.4233      2.00000
    359       0.4276      2.00000
    360       0.4475      2.00000
    361       0.4750      2.00000
    362       0.4839      2.00000
    363       0.5000      2.00000
    364       0.5106      2.00000
    365       0.5213      2.00000
    366       0.5638      2.00000
    367       0.8641      2.00000
    368       0.8990      2.00000
    369       0.9074      2.00000
    370       0.9205      2.00000
    371       0.9418      2.00000
    372       0.9675      2.00000
    373       1.0244      2.00000
    374       1.0456      2.00000
    375       1.0647      2.00000
    376       1.0856      2.00000
    377       1.0893      2.00000
    378       1.0999      2.00000
    379       1.1404      2.00000
    380       1.1578      2.00000
    381       1.1622      2.00000
    382       1.1764      2.00000
    383       1.1812      2.00000
    384       1.1965      2.00000
    385       1.2037      2.00000
    386       1.2149      2.00000
    387       1.2164      2.00000
    388       1.2360      2.00000
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    390       1.2463      2.00000
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    392       1.2817      2.00000
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    395       1.3181      2.00000
    396       1.3243      2.00000
    397       1.3384      2.00000
    398       1.3445      2.00000
    399       1.3465      2.00000
    400       1.3511      2.00000
    401       1.3772      2.00000
    402       1.3993      2.00000
    403       1.4109      2.00000
    404       1.4241      2.00000
    405       1.4373      2.00000
    406       1.4409      2.00000
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    411       1.5024      2.00000
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    414       1.5405      2.00000
    415       1.5564      2.00000
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    420       1.6018      2.00000
    421       1.6171      2.00000
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    424       1.6664      2.00000
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    433       7.6919      0.00000
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    445       8.5720      0.00000
    446       8.6082      0.00000
    447       8.6200      0.00000
    448       8.6649      0.00000
    449       8.7232      0.00000
    450       8.7390      0.00000
    451       8.7742      0.00000
    452       8.7810      0.00000
    453       8.8085      0.00000
    454       8.8344      0.00000
    455       8.8597      0.00000
    456       8.8777      0.00000
    457       8.8976      0.00000
    458       8.9085      0.00000
    459       8.9228      0.00000
    460       8.9464      0.00000
    461       8.9514      0.00000
    462       8.9736      0.00000
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    465       9.0163      0.00000
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    478       9.2534      0.00000
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    480       9.2805      0.00000
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    520       9.8190      0.00000
    521       9.8389      0.00000
    522       9.8608      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0498      2.00000
      2     -36.0430      2.00000
      3     -36.0327      2.00000
      4     -36.0259      2.00000
      5     -36.0037      2.00000
      6     -35.9912      2.00000
      7     -35.9895      2.00000
      8     -35.9746      2.00000
      9     -35.9594      2.00000
     10     -35.9566      2.00000
     11     -35.9357      2.00000
     12     -35.9244      2.00000
     13     -35.9224      2.00000
     14     -35.8588      2.00000
     15     -35.7837      2.00000
     16     -35.7693      2.00000
     17     -35.7615      2.00000
     18     -35.7440      2.00000
     19     -35.7389      2.00000
     20     -35.7354      2.00000
     21     -35.7326      2.00000
     22     -35.7279      2.00000
     23     -35.7264      2.00000
     24     -35.7260      2.00000
     25     -35.7246      2.00000
     26     -35.7236      2.00000
     27     -35.7228      2.00000
     28     -35.7217      2.00000
     29     -35.7040      2.00000
     30     -35.6817      2.00000
     31     -18.3492      2.00000
     32     -18.3191      2.00000
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    337       0.0256      2.00000
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    389       1.2466      2.00000
    390       1.2558      2.00000
    391       1.2655      2.00000
    392       1.2743      2.00000
    393       1.2846      2.00000
    394       1.2979      2.00000
    395       1.3162      2.00000
    396       1.3285      2.00000
    397       1.3439      2.00000
    398       1.3479      2.00000
    399       1.3508      2.00000
    400       1.3636      2.00000
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    404       1.4077      2.00000
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    406       1.4409      2.00000
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    411       1.5030      2.00000
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    413       1.5375      2.00000
    414       1.5488      2.00000
    415       1.5538      2.00000
    416       1.5638      2.00000
    417       1.5771      2.00000
    418       1.5818      2.00000
    419       1.5949      2.00000
    420       1.6100      2.00000
    421       1.6118      2.00000
    422       1.6262      2.00000
    423       1.6372      2.00000
    424       1.6525      2.00000
    425       1.6749      2.00000
    426       1.7305      2.00000
    427       1.7575      2.00000
    428       1.7721      2.00000
    429       1.7950      2.00000
    430       1.8021      2.00000
    431       1.8099      2.00000
    432       1.8205      2.00000
    433       7.6893      0.00000
    434       8.1005      0.00000
    435       8.1365      0.00000
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    450       8.7547      0.00000
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    454       8.8322      0.00000
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    456       8.8798      0.00000
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    458       8.9121      0.00000
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    460       8.9280      0.00000
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    462       8.9665      0.00000
    463       8.9918      0.00000
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    465       9.0293      0.00000
    466       9.0550      0.00000
    467       9.0682      0.00000
    468       9.0804      0.00000
    469       9.1246      0.00000
    470       9.1333      0.00000
    471       9.1449      0.00000
    472       9.1544      0.00000
    473       9.1778      0.00000
    474       9.1853      0.00000
    475       9.2052      0.00000
    476       9.2342      0.00000
    477       9.2391      0.00000
    478       9.2517      0.00000
    479       9.2557      0.00000
    480       9.2784      0.00000
    481       9.3066      0.00000
    482       9.3240      0.00000
    483       9.3273      0.00000
    484       9.3365      0.00000
    485       9.3385      0.00000
    486       9.3511      0.00000
    487       9.3579      0.00000
    488       9.3809      0.00000
    489       9.3946      0.00000
    490       9.4001      0.00000
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    492       9.4209      0.00000
    493       9.4254      0.00000
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    500       9.4940      0.00000
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    510       9.6497      0.00000
    511       9.6765      0.00000
    512       9.6855      0.00000
    513       9.7148      0.00000
    514       9.7291      0.00000
    515       9.7356      0.00000
    516       9.7569      0.00000
    517       9.7618      0.00000
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    520       9.8191      0.00000
    521       9.8397      0.00000
    522       9.8737      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.377  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.561   0.022   0.020  10.300  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.601  -0.027   0.074  10.353
 -0.026   0.033  10.300  -0.029  -0.027 -12.243   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.382  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.031   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.031  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16797.38750-16857.56360-15890.53871    27.92212    46.43785   -31.77784
  Hartree  5633.82608  5603.22053  6048.82724    13.39490    27.12071    -5.52044
  E(xc)   -4053.02355 -4053.27627 -4048.68724     0.10001     0.02452    -0.24678
  Local   -2091.28777 -2012.05398 -3348.16589   -39.65160   -73.24724    23.14556
  n-local -2179.81812 -2181.05365 -2195.73766    -0.16425     0.60276     1.02041
  augment  1163.47729  1164.40023  1164.62532    -0.03239    -0.10401     0.81423
  Kinetic 15117.75433 15134.07780 15064.97936    -0.88800    -1.05356    12.04666
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.49811   -43.28783   -45.73646     0.68078    -0.21896    -0.51820
  in kB     -46.44712   -42.33000   -44.72445     0.66572    -0.21412    -0.50673
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.550E+01 0.102E+03   -.116E+03 0.280E+01 -.129E+03   0.190E+02 -.830E+01 0.264E+02   0.437E-03 0.363E-03 0.101E-02
   0.812E+02 -.302E+01 0.950E+02   -.977E+02 0.138E+02 -.122E+03   0.165E+02 -.108E+02 0.270E+02   -.355E-03 -.938E-03 0.577E-03
   0.930E+02 0.486E+01 0.107E+03   -.111E+03 0.424E+01 -.134E+03   0.179E+02 -.909E+01 0.268E+02   -.226E-03 -.417E-03 -.294E-03
   -.801E+02 0.431E+01 -.108E+03   0.982E+02 -.135E+02 0.134E+03   -.181E+02 0.916E+01 -.257E+02   0.983E-04 0.282E-03 -.301E-03
   -.858E+02 0.224E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   0.285E-03 0.686E-03 -.660E-03
   -.895E+02 -.153E+00 -.997E+02   0.107E+03 -.103E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.307E-03 -.597E-04 0.105E-03
   -.521E+02 0.789E+02 0.103E+03   0.527E+02 -.984E+02 -.130E+03   -.607E+00 0.196E+02 0.270E+02   0.220E-03 0.771E-03 0.540E-03
   -.400E+02 0.701E+02 0.908E+02   0.386E+02 -.886E+02 -.119E+03   0.138E+01 0.185E+02 0.281E+02   -.450E-03 0.346E-03 0.532E-03
   -.506E+02 0.763E+02 0.109E+03   0.510E+02 -.958E+02 -.136E+03   -.465E+00 0.194E+02 0.272E+02   -.465E-03 0.193E-03 -.642E-03
   0.408E+02 -.714E+02 -.111E+03   -.400E+02 0.899E+02 0.139E+03   -.846E+00 -.185E+02 -.282E+02   -.161E-05 -.138E-03 -.164E-03
   0.405E+02 -.723E+02 -.956E+02   -.386E+02 0.909E+02 0.123E+03   -.195E+01 -.186E+02 -.279E+02   -.568E-04 -.190E-03 -.118E-02
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   -.279E+02 0.318E+02 -.266E+01   0.268E+02 -.325E+02 0.281E+01   0.109E+01 0.708E+00 -.148E+00   0.196E-04 0.212E-03 0.985E-03
   -.300E+02 0.271E+02 0.426E+01   0.288E+02 -.276E+02 -.413E+01   0.123E+01 0.506E+00 -.130E+00   0.710E-04 -.772E-05 -.468E-03
   -.310E+02 0.285E+02 0.300E+01   0.297E+02 -.291E+02 -.290E+01   0.123E+01 0.565E+00 -.939E-01   0.384E-03 -.194E-03 0.715E-04
   0.359E+02 0.504E+00 -.484E+02   -.416E+02 -.104E+01 0.536E+02   0.570E+01 0.538E+00 -.515E+01   0.455E-04 0.955E-05 0.111E-03
   0.518E+00 0.260E+00 -.710E+02   -.582E+00 -.292E+00 0.789E+02   0.631E-01 0.331E-01 -.789E+01   -.584E-05 -.807E-05 -.214E-03
   0.877E+00 0.374E-01 -.753E+02   -.974E+00 -.346E-01 0.832E+02   0.968E-01 -.317E-02 -.786E+01   -.106E-04 -.119E-04 0.177E-03
   0.240E+01 0.214E+00 -.723E+02   -.280E+01 -.269E+00 0.801E+02   0.404E+00 0.539E-01 -.779E+01   -.365E-04 -.136E-05 0.197E-03
   -.995E+01 -.117E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.119E+01 -.123E+00 0.763E+01   -.629E-04 0.726E-05 0.749E-04
   0.258E+00 0.118E+00 -.748E+02   -.292E+00 -.129E+00 0.827E+02   0.305E-01 0.120E-01 -.786E+01   0.134E-05 -.210E-05 -.172E-03
 -----------------------------------------------------------------------------------------------
   0.158E+02 0.870E-01 -.900E+02   0.388E-12 -.247E-13 -.526E-12   -.158E+02 -.959E-01 0.900E+02   0.442E-02 0.211E-04 0.128E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75632      0.63288      0.49502        -0.000449     -0.000500      0.000619
      2.90939      0.73532      7.34842        -0.002199     -0.001023     -0.001289
      2.82367      0.66646     14.28215         0.001636      0.000589      0.002593
      2.06435      7.63555      6.32428         0.006041      0.002635      0.002513
      1.86072      7.53454     13.32569         0.004184     -0.001896      0.001701
      1.90655      7.56147     20.21403         0.003150     -0.000372      0.004543
      7.53871      2.14400      0.44224         0.002092     -0.001025     -0.004460
      7.46175      2.21398      7.30708        -0.000342      0.002296     -0.000658
      7.53839      2.13659     14.26569        -0.000452      0.000258      0.000270
     -2.70109      6.10401      6.42220         0.000402      0.000230     -0.000551
     -2.64823      6.06887     13.33862        -0.001556      0.000379     -0.000652
     -2.69616      6.10804     20.22860         0.001381      0.000720      0.001984
      3.95636      5.44581      0.41953         0.002523     -0.001713      0.001158
      3.96036      5.33123      7.29782        -0.001709     -0.000770      0.001395
      3.95435      5.45318     14.25858         0.001258     -0.000678     -0.001605
      0.83615      2.88672      6.43033        -0.000202      0.000144     -0.003517
      0.83126      2.94837     13.35039        -0.003710     -0.004160      0.006792
      0.81397      2.87388     20.23671        -0.000310      0.000797      0.000750
      1.82355      7.52754      3.83403         0.000425     -0.000869     -0.006034
      1.94981      7.59412     10.82531        -0.001755     -0.003544     -0.000108
      1.90602      7.57326     17.71183         0.000331     -0.000548     -0.000539
      2.95257      0.73103      2.99509        -0.002111      0.001205      0.008593
      2.90319      0.71596      9.85358        -0.001359      0.001199      0.002975
      2.92068      0.72544     16.78321         0.000124      0.000679      0.001061
     -2.81328      6.21454      3.92547         0.002191      0.003412     -0.004760
     -2.80153      6.19258     10.84621        -0.001204      0.001813     -0.004287
     -2.76633      6.17082     17.72682        -0.002041      0.004027     -0.005109
      7.46311      2.14871      2.94119         0.001652     -0.000672      0.000413
      7.60493      2.07036      9.80726         0.000599      0.002419     -0.002380
      7.49178      2.13144     16.76826         0.001281     -0.000046      0.000764
      0.85304      2.76483      3.93146         0.002214      0.000008      0.000394
      0.84543      2.74128     10.85952        -0.001448     -0.001989     -0.004271
      0.83818      2.78334     17.73570        -0.000271     -0.002552      0.000209
      3.94943      5.35891      2.91691        -0.000875     -0.000997     -0.005878
      3.93983      5.55496      9.79184        -0.002333     -0.000403     -0.001107
      3.95168      5.41704     16.76164         0.001491      0.002275      0.002735
     -0.83809      4.03270      1.72057         0.000874      0.001436      0.001367
     -0.84243      4.04053      8.61413        -0.003300     -0.002769      0.001437
     -0.84619      4.03276     15.53461         0.003580      0.002299      0.000765
      5.63952      4.24179      5.12719        -0.000438     -0.000578     -0.002053
      5.62040      4.24460     12.05123        -0.001130     -0.003184     -0.000316
      5.63029      4.24243     18.95227         0.000400     -0.001206     -0.000307
      1.71410      5.50533      1.66075         0.000664     -0.001080      0.000220
      1.71538      5.54292      8.54362         0.000395      0.000940     -0.001583
      1.71357      5.51491     15.50601         0.000311      0.001007     -0.000744
      3.08858      2.79188      5.17573         0.001025      0.001122      0.000315
      3.07460      2.74299     12.10038         0.000920     -0.000329      0.000979
      3.06478      2.73448     18.99604         0.004384     -0.000547      0.001198
     -0.86014      6.98962      1.71197         0.000932      0.000712     -0.001189
     -0.87486      6.99007      8.59705         0.000436     -0.004134     -0.000010
     -0.84964      6.99155     15.52338         0.000672     -0.003339      0.001009
      5.67478      1.29306      5.11843         0.000391      0.007566     -0.001154
      5.65714      1.28142     12.07135         0.000773      0.002087     -0.000887
      5.64464      1.28115     18.96856         0.000814      0.001417      0.000186
      5.00371      1.03554      1.59414        -0.001036     -0.001718      0.000770
      5.06619      1.00584      8.60506         0.001815      0.001141     -0.002551
      5.02514      1.03435     15.46416         0.004713      0.002824     -0.000625
     -0.21858      7.26661      5.25684        -0.000278      0.002943      0.003130
     -0.25141      7.24981     12.00867        -0.004733     -0.004000      0.002646
     -0.24964      7.24464     18.96913        -0.000410      0.001460      0.001088
      6.15201      3.85583      1.66434        -0.002988      0.001846      0.001228
      6.15448      3.82611      8.70816        -0.001016      0.000809      0.000309
      6.14964      3.83265     15.50796         0.003821     -0.000653      0.001398
     -1.36109      4.48774      5.05695         0.003085     -0.003025      0.000009
     -1.37084      4.42402     11.95240         0.000143      0.001026     -0.000778
     -1.36647      4.44065     18.91551         0.002598     -0.001655     -0.002020
      3.14822      3.37945      1.62162         0.003171     -0.000161     -0.000291
      3.15421      3.41720      8.69101        -0.002313     -0.004044      0.000900
      3.16717      3.40248     15.49248        -0.000730     -0.000686      0.000637
      1.60034      4.86988      5.10709         0.001631      0.001471      0.002077
      1.64374      4.86909     11.96907        -0.000852      0.003314     -0.000180
      1.62311      4.85798     18.93685         0.000473     -0.000029     -0.000907
      4.75096      8.26776      1.96754         0.000512     -0.000296     -0.001237
      0.05491      0.00161      8.32799        -0.006286     -0.000536     -0.003347
      0.00427     -0.00053     15.73352        -0.001961      0.000004      0.001262
      4.67832      8.26476      5.27967         0.001507      0.001252      0.000412
      0.00769      0.00175     12.43296        -0.000143      0.000582      0.003702
      4.77368      8.27119     19.19321         0.002506     -0.000822      0.001758
      1.17599      2.06028      1.69517        -0.000617      0.001829      0.000086
      1.20324      2.06200      8.64003        -0.000697     -0.002060     -0.001100
      1.20322      2.07837     15.50893         0.000903     -0.000823     -0.000652
      3.61028      6.05732      5.07792         0.002403     -0.001684      0.003065
      3.60420      6.22989     12.03927        -0.001086      0.000978     -0.000775
      3.57738      6.19886     18.94287         0.000613     -0.000474     -0.001409
      7.14700      0.01163      1.66554        -0.001193      0.000298      0.000700
      2.45685      8.26348      8.61026        -0.001842     -0.000695      0.000873
      2.37958      8.27159     15.49682        -0.001858     -0.000976     -0.000513
      2.34704      0.00808      5.17989         0.000179     -0.001008      0.001451
     -2.40813      8.27169     12.05637         0.000160      0.001369     -0.001770
      2.39102      0.00388     18.96736         0.002238     -0.000973      0.001813
     -3.58790      6.22142      1.67521        -0.000574     -0.001126      0.000233
     -3.58018      6.20396      8.62587        -0.001707      0.000388     -0.002906
     -3.56982      6.19586     15.49979         0.000202      0.000399     -0.000693
     -1.20725      2.15821      5.10581         0.000094     -0.000897      0.002236
     -1.16901      2.04778     12.04974        -0.000780      0.000544      0.000574
     -1.19594      2.07629     18.95402         0.001924     -0.000052     -0.000387
     -0.03511      5.48091      6.87753        -0.001452     -0.002288      0.001695
     -0.00495      5.49852     13.77389        -0.002323     -0.000347     -0.001225
     -0.01561      5.49653     20.69616         0.001016     -0.001692      0.001336
      4.81084      2.76616      6.88210         0.000084     -0.000868     -0.000154
      4.79826      2.77491     13.77478         0.000301      0.001286     -0.002219
      4.80350      2.78613     20.66222         0.001141      0.002528      0.000262
      4.76670      2.72942      3.40313         0.000164     -0.003588      0.000406
      4.75853      2.71024     10.36308        -0.001010     -0.000170     -0.000398
      4.76701      2.74163     17.23912        -0.000308     -0.000627      0.000346
      0.05114      5.59132      3.39885         0.000313      0.000361      0.001383
      0.02533      5.54152     10.29172        -0.000723      0.001921     -0.000248
      0.01774      5.53122     17.21776         0.002105      0.000043     -0.000922
      3.65815      0.24651      1.69803         0.008481      0.001049     -0.008696
      3.69606      0.25375      8.59808        -0.000109      0.000888     -0.002447
      3.67502      0.24791     15.51191        -0.007436      0.000678     -0.001265
      1.13735      8.03492      5.13491        -0.007585     -0.003594     -0.001105
      1.10663      8.01953     12.06022         0.003641      0.005801     -0.005272
      1.10568      8.02204     18.96758        -0.001647     -0.001839     -0.003315
      7.50090      3.06972      1.69106         0.005662      0.000742      0.004871
      7.51091      3.05626      8.61111         0.001529     -0.001981      0.001384
      7.50527      3.05437     15.51989        -0.006655     -0.000105      0.000880
     -2.72841      5.24130      5.13181         0.000679      0.003130      0.004201
     -2.71759      5.20996     12.04687         0.002639     -0.002612      0.005364
     -2.71995      5.22105     18.95477        -0.002619     -0.004158      0.001789
      3.15511      4.94001      1.65027        -0.000841      0.001507      0.003782
      3.16004      4.97485      8.58113         0.003370      0.006135     -0.002924
      3.16209      4.96565     15.50386        -0.001221      0.000173     -0.000890
      1.62808      3.30686      5.16309        -0.001918     -0.003536     -0.000543
      1.63264      3.31094     12.07082         0.004774     -0.000735     -0.003197
      1.61903      3.29568     18.97743        -0.001127      0.002490      0.002487
      3.95162      8.19609      5.93824        -0.008034     -0.000889      0.001751
     -0.00056     -0.00242     13.41117        -0.001471      0.000457      0.001095
      4.76117      8.27148     20.17135        -0.000744     -0.000324      0.002847
      4.69907      8.26081      2.94826         0.000611     -0.000483     -0.001621
      0.20472      0.01713      7.35748        -0.007598      0.001573     -0.003744
     -4.77599      8.27030     16.71195        -0.003637      0.000238      0.000596
 -----------------------------------------------------------------------------------
    total drift:                                0.008693     -0.008919      0.004318


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61433631 eV

  energy  without entropy=     -934.61433631  energy(sigma->0) =     -934.61433631
 
 d Force = 0.5588239E-04[ 0.411E-04, 0.707E-04]  d Energy = 0.5727151E-04-0.139E-05
 d Force =-0.1809148E+00[-0.181E+00,-0.181E+00]  d Ewald  =-0.1809153E+00 0.503E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.49811      0.68078     -0.51820
      0.68078    -43.28783     -0.21896
     -0.51820     -0.21896    -45.73646
  FORCES: max atom, RMS     0.012192    0.004091
  FORCE total and by dimension    0.047000    0.008696
  Stress total and by dimension   78.887836   47.498113


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


    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   :      61354.04 KBytes
  max/ min on nodes  :       5747.18       4789.28

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time    9.09: real time    9.14


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.75: 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    1.84: real time    1.84

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1905802E-03  (-0.9883516E-02)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8621855 magnetization 

 Broyden mixing:
  rms(total) = 0.75166E-02    rms(broyden)= 0.74803E-02
  rms(prec ) = 0.76690E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.65851342
  -Hartree energ DENC   =    -17286.10791340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62615815
  PAW double counting   =    101756.42401525  -101752.69402645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.85126860
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61414607 eV

  energy without entropy =     -934.61414607  energy(sigma->0) =     -934.61414607


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




----------------------------------------- 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    0.73: 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    0.04
    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) :-0.2424620E-03  (-0.2858572E-03)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8620455 magnetization 

 Broyden mixing:
  rms(total) = 0.29127E-02    rms(broyden)= 0.29020E-02
  rms(prec ) = 0.30673E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9992
  0.9992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.65851342
  -Hartree energ DENC   =    -17286.16689758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63031006
  PAW double counting   =    101762.62031077  -101758.89062135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.79637941
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61438853 eV

  energy without entropy =     -934.61438853  energy(sigma->0) =     -934.61438853


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




----------------------------------------- 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    0.93: 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  :  5261
 total energy-change (2. order) : 0.2397946E-04  (-0.9182714E-05)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8621290 magnetization 

 Broyden mixing:
  rms(total) = 0.17839E-02    rms(broyden)= 0.17824E-02
  rms(prec ) = 0.18913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
  1.0562  2.2210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.65851342
  -Hartree energ DENC   =    -17286.17156664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63040585
  PAW double counting   =    101763.92341578  -101760.19486228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.79064623
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61436455 eV

  energy without entropy =     -934.61436455  energy(sigma->0) =     -934.61436455


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




----------------------------------------- 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    0.78: 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  :  4375
 total energy-change (2. order) : 0.4738147E-05  (-0.5318346E-05)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8623380 magnetization 

 Broyden mixing:
  rms(total) = 0.59030E-03    rms(broyden)= 0.58950E-03
  rms(prec ) = 0.63462E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3332
  2.2082  0.8958  0.8958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.65851342
  -Hartree energ DENC   =    -17286.17112326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63013120
  PAW double counting   =    101765.76864184  -101762.04193936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.78895922
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61435982 eV

  energy without entropy =     -934.61435982  energy(sigma->0) =     -934.61435982


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




----------------------------------------- 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    0.57: real time    0.57
    ORTHCH:  cpu 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    1.11: real time    1.12

 eigenvalue-minimisations  :  2978
 total energy-change (2. order) : 0.1242443E-05  (-0.3720511E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8623279 magnetization 

 Broyden mixing:
  rms(total) = 0.33848E-03    rms(broyden)= 0.33842E-03
  rms(prec ) = 0.36711E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4438
  2.2358  0.8828  1.3283  1.3283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.65851342
  -Hartree energ DENC   =    -17286.17485315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63044973
  PAW double counting   =    101765.98274007  -101762.25625785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.78532634
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61435857 eV

  energy without entropy =     -934.61435857  energy(sigma->0) =     -934.61435857


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




----------------------------------------- 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    0.74: 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  :  4066
 total energy-change (2. order) : 0.8083589E-07  (-0.5588069E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8623279 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.65851342
  -Hartree energ DENC   =    -17286.17776513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63075570
  PAW double counting   =    101766.40783464  -101762.68174849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.78232418
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61435849 eV

  energy without entropy =     -934.61435849  energy(sigma->0) =     -934.61435849


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




 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 -71.4905       2 -71.4883       3 -71.4731       4 -71.5858       5 -71.4678
       6 -71.4732       7 -71.5185       8 -71.4758       9 -71.4839      10 -71.5400
      11 -71.4574      12 -71.4671      13 -71.5336      14 -71.4813      15 -71.4838
      16 -71.5224      17 -71.4797      18 -71.4642      19 -71.5004      20 -71.5112
      21 -71.5096      22 -71.4802      23 -71.4980      24 -71.4584      25 -71.5714
      26 -71.5016      27 -71.4940      28 -71.5072      29 -71.5079      30 -71.4649
      31 -71.5432      32 -71.5035      33 -71.4842      34 -71.5412      35 -71.4793
      36 -71.4559      37 -71.7126      38 -71.7455      39 -71.6910      40 -71.7851
      41 -71.7193      42 -71.7216      43 -71.7333      44 -71.7401      45 -71.6907
      46 -71.7501      47 -71.7326      48 -71.7184      49 -71.7321      50 -71.7329
      51 -71.6894      52 -71.6877      53 -71.7434      54 -71.7237      55 -71.7096
      56 -71.7048      57 -71.6863      58 -71.6886      59 -71.7000      60 -71.7015
      61 -71.7043      62 -71.7044      63 -71.6881      64 -71.8153      65 -71.6866
      66 -71.7009      67 -71.7025      68 -71.6975      69 -71.6863      70 -71.7757
      71 -71.7005      72 -71.6935      73 -71.1009      74 -71.0159      75 -71.1891
      76 -71.2670      77 -71.0820      78 -71.1973      79 -44.6185      80 -44.5825
      81 -44.5991      82 -44.7321      83 -44.6128      84 -44.5924      85 -44.5981
      86 -44.6660      87 -44.6089      88 -44.8457      89 -44.6024      90 -44.6121
      91 -44.6376      92 -44.5588      93 -44.6009      94 -44.6386      95 -44.6068
      96 -44.5949      97 -44.8606      98 -44.9364      99 -44.9108     100 -44.9404
     101 -44.8028     102 -44.7987     103 -44.9235     104 -44.8742     105 -44.8885
     106 -44.8415     107 -44.8645     108 -44.8143     109 -86.5530     110 -86.5539
     111 -86.5230     112 -86.5712     113 -86.5494     114 -86.5476     115 -86.5528
     116 -86.5558     117 -86.5280     118 -86.6197     119 -86.5386     120 -86.5408
     121 -86.5698     122 -86.5485     123 -86.5248     124 -86.5895     125 -86.5475
     126 -86.5385     127 -36.0971     128 -35.7476     129 -35.9356     130 -35.6676
     131 -35.6334     132 -35.9140
 
 
 
 E-fermi :   2.0583     XC(G=0): -10.0057     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0514      2.00000
      2     -36.0440      2.00000
      3     -36.0321      2.00000
      4     -36.0238      2.00000
      5     -36.0031      2.00000
      6     -35.9942      2.00000
      7     -35.9914      2.00000
      8     -35.9763      2.00000
      9     -35.9598      2.00000
     10     -35.9560      2.00000
     11     -35.9336      2.00000
     12     -35.9237      2.00000
     13     -35.9215      2.00000
     14     -35.8610      2.00000
     15     -35.7857      2.00000
     16     -35.7707      2.00000
     17     -35.7601      2.00000
     18     -35.7418      2.00000
     19     -35.7361      2.00000
     20     -35.7354      2.00000
     21     -35.7332      2.00000
     22     -35.7295      2.00000
     23     -35.7259      2.00000
     24     -35.7247      2.00000
     25     -35.7242      2.00000
     26     -35.7233      2.00000
     27     -35.7208      2.00000
     28     -35.7182      2.00000
     29     -35.7078      2.00000
     30     -35.6855      2.00000
     31     -18.3437      2.00000
     32     -18.3093      2.00000
     33     -18.3046      2.00000
     34     -18.2971      2.00000
     35     -18.2706      2.00000
     36     -18.2610      2.00000
     37     -18.2535      2.00000
     38     -18.2511      2.00000
     39     -18.2431      2.00000
     40     -18.2257      2.00000
     41     -18.2195      2.00000
     42     -18.1785      2.00000
     43     -18.1689      2.00000
     44     -18.1594      2.00000
     45     -18.1555      2.00000
     46     -18.1432      2.00000
     47     -18.0732      2.00000
     48     -18.0653      2.00000
     49     -17.5668      2.00000
     50     -17.4495      2.00000
     51     -17.4478      2.00000
     52     -17.3332      2.00000
     53     -17.2928      2.00000
     54     -17.2712      2.00000
     55     -17.2573      2.00000
     56     -17.2523      2.00000
     57     -17.2393      2.00000
     58     -17.2330      2.00000
     59     -17.2252      2.00000
     60     -17.2246      2.00000
     61     -17.2186      2.00000
     62     -17.2024      2.00000
     63     -17.1923      2.00000
     64     -17.1839      2.00000
     65     -17.1821      2.00000
     66     -17.1626      2.00000
     67     -17.1594      2.00000
     68     -17.1522      2.00000
     69     -17.1306      2.00000
     70     -17.1246      2.00000
     71     -17.1156      2.00000
     72     -17.1104      2.00000
     73     -17.0983      2.00000
     74     -17.0908      2.00000
     75     -17.0840      2.00000
     76     -17.0801      2.00000
     77     -17.0760      2.00000
     78     -17.0738      2.00000
     79     -17.0671      2.00000
     80     -17.0563      2.00000
     81     -17.0558      2.00000
     82     -17.0514      2.00000
     83     -17.0439      2.00000
     84     -17.0401      2.00000
     85     -17.0366      2.00000
     86     -17.0324      2.00000
     87     -17.0249      2.00000
     88     -17.0048      2.00000
     89     -16.9968      2.00000
     90     -16.9849      2.00000
     91     -16.9765      2.00000
     92     -16.9649      2.00000
     93     -16.9608      2.00000
     94     -16.9547      2.00000
     95     -16.9368      2.00000
     96     -16.9150      2.00000
     97     -16.9004      2.00000
     98     -16.8972      2.00000
     99     -16.8948      2.00000
    100     -16.8912      2.00000
    101     -16.8869      2.00000
    102     -16.8843      2.00000
    103     -16.8788      2.00000
    104     -16.8755      2.00000
    105     -16.8706      2.00000
    106     -16.8696      2.00000
    107     -16.8644      2.00000
    108     -16.8595      2.00000
    109     -16.8556      2.00000
    110     -16.8528      2.00000
    111     -16.8468      2.00000
    112     -16.8383      2.00000
    113     -16.8355      2.00000
    114     -16.8328      2.00000
    115     -16.8234      2.00000
    116     -16.8089      2.00000
    117     -16.8015      2.00000
    118     -16.7972      2.00000
    119     -16.7920      2.00000
    120     -16.7837      2.00000
    121     -16.7744      2.00000
    122     -16.7444      2.00000
    123     -16.7317      2.00000
    124     -16.7063      2.00000
    125     -16.6958      2.00000
    126     -16.6921      2.00000
    127     -16.6868      2.00000
    128     -16.6837      2.00000
    129     -16.6831      2.00000
    130     -16.6749      2.00000
    131     -16.6438      2.00000
    132     -16.6413      2.00000
    133     -16.6372      2.00000
    134     -16.6275      2.00000
    135     -16.6105      2.00000
    136     -16.6028      2.00000
    137     -16.5977      2.00000
    138     -16.5958      2.00000
    139     -15.5912      2.00000
    140     -15.4575      2.00000
    141     -15.4450      2.00000
    142     -15.4399      2.00000
    143     -15.4243      2.00000
    144     -15.3943      2.00000
    145     -15.3840      2.00000
    146     -15.3825      2.00000
    147     -15.3764      2.00000
    148     -15.3727      2.00000
    149     -15.3634      2.00000
    150     -15.3469      2.00000
    151     -15.3262      2.00000
    152     -15.3233      2.00000
    153     -15.3134      2.00000
    154     -15.3062      2.00000
    155     -15.2783      2.00000
    156     -15.2550      2.00000
    157     -15.2447      2.00000
    158     -15.2334      2.00000
    159     -15.2310      2.00000
    160     -15.2257      2.00000
    161     -15.2075      2.00000
    162     -15.2067      2.00000
    163     -15.2022      2.00000
    164     -15.1977      2.00000
    165     -15.1897      2.00000
    166     -15.1861      2.00000
    167     -15.1854      2.00000
    168     -15.1748      2.00000
    169     -15.1719      2.00000
    170     -15.1697      2.00000
    171     -15.1646      2.00000
    172     -15.1566      2.00000
    173     -15.1449      2.00000
    174     -15.1427      2.00000
    175     -15.1304      2.00000
    176     -15.1023      2.00000
    177     -15.0976      2.00000
    178     -15.0922      2.00000
    179     -15.0888      2.00000
    180     -15.0855      2.00000
    181     -15.0815      2.00000
    182     -15.0576      2.00000
    183     -15.0550      2.00000
    184     -15.0499      2.00000
    185     -15.0427      2.00000
    186     -15.0377      2.00000
    187     -15.0326      2.00000
    188     -15.0150      2.00000
    189     -15.0096      2.00000
    190     -14.9562      2.00000
    191     -14.9492      2.00000
    192     -14.9349      2.00000
    193     -14.9072      2.00000
    194     -14.7998      2.00000
    195     -14.7477      2.00000
    196     -14.6563      2.00000
    197     -14.6500      2.00000
    198     -14.5338      2.00000
    199      -5.3332      2.00000
    200      -5.1880      2.00000
    201      -5.1787      2.00000
    202      -5.0074      2.00000
    203      -5.0046      2.00000
    204      -4.9391      2.00000
    205      -4.9312      2.00000
    206      -4.9226      2.00000
    207      -4.9117      2.00000
    208      -4.9051      2.00000
    209      -4.8960      2.00000
    210      -4.8591      2.00000
    211      -4.8482      2.00000
    212      -4.8293      2.00000
    213      -4.8288      2.00000
    214      -4.8260      2.00000
    215      -4.8121      2.00000
    216      -4.8083      2.00000
    217      -3.2057      2.00000
    218      -3.1364      2.00000
    219      -3.0857      2.00000
    220      -3.0740      2.00000
    221      -3.0371      2.00000
    222      -3.0270      2.00000
    223      -3.0251      2.00000
    224      -3.0192      2.00000
    225      -3.0103      2.00000
    226      -2.9969      2.00000
    227      -2.9925      2.00000
    228      -2.9872      2.00000
    229      -2.9820      2.00000
    230      -2.9770      2.00000
    231      -2.9605      2.00000
    232      -2.9340      2.00000
    233      -2.9285      2.00000
    234      -2.9255      2.00000
    235      -2.8695      2.00000
    236      -2.8601      2.00000
    237      -2.7989      2.00000
    238      -2.7858      2.00000
    239      -2.7767      2.00000
    240      -2.7565      2.00000
    241      -2.7502      2.00000
    242      -2.7254      2.00000
    243      -2.7012      2.00000
    244      -2.6576      2.00000
    245      -2.6545      2.00000
    246      -2.6430      2.00000
    247      -2.6401      2.00000
    248      -2.6275      2.00000
    249      -2.6065      2.00000
    250      -2.6017      2.00000
    251      -2.5758      2.00000
    252      -2.5673      2.00000
    253      -2.5556      2.00000
    254      -2.5502      2.00000
    255      -2.5444      2.00000
    256      -2.5442      2.00000
    257      -2.4981      2.00000
    258      -2.4817      2.00000
    259      -2.4794      2.00000
    260      -2.4721      2.00000
    261      -2.4637      2.00000
    262      -2.4581      2.00000
    263      -2.4397      2.00000
    264      -2.4363      2.00000
    265      -2.4339      2.00000
    266      -2.4217      2.00000
    267      -2.4077      2.00000
    268      -2.4065      2.00000
    269      -2.3824      2.00000
    270      -2.3571      2.00000
    271      -2.3398      2.00000
    272      -2.2979      2.00000
    273      -2.2721      2.00000
    274      -2.0915      2.00000
    275      -2.0036      2.00000
    276      -1.7876      2.00000
    277      -1.1185      2.00000
    278      -1.1021      2.00000
    279      -1.0661      2.00000
    280      -1.0561      2.00000
    281      -1.0499      2.00000
    282      -1.0243      2.00000
    283      -0.8971      2.00000
    284      -0.8746      2.00000
    285      -0.8697      2.00000
    286      -0.8632      2.00000
    287      -0.7952      2.00000
    288      -0.7901      2.00000
    289      -0.7502      2.00000
    290      -0.7432      2.00000
    291      -0.7204      2.00000
    292      -0.6972      2.00000
    293      -0.6911      2.00000
    294      -0.6876      2.00000
    295      -0.6809      2.00000
    296      -0.6632      2.00000
    297      -0.6527      2.00000
    298      -0.6178      2.00000
    299      -0.5385      2.00000
    300      -0.5233      2.00000
    301      -0.5174      2.00000
    302      -0.5124      2.00000
    303      -0.5001      2.00000
    304      -0.4947      2.00000
    305      -0.4895      2.00000
    306      -0.4716      2.00000
    307      -0.4663      2.00000
    308      -0.4650      2.00000
    309      -0.4627      2.00000
    310      -0.4495      2.00000
    311      -0.4316      2.00000
    312      -0.4075      2.00000
    313      -0.4000      2.00000
    314      -0.3925      2.00000
    315      -0.3798      2.00000
    316      -0.3642      2.00000
    317      -0.3494      2.00000
    318      -0.3457      2.00000
    319      -0.3410      2.00000
    320      -0.3308      2.00000
    321      -0.3166      2.00000
    322      -0.2974      2.00000
    323      -0.2872      2.00000
    324      -0.2787      2.00000
    325      -0.2670      2.00000
    326      -0.2660      2.00000
    327      -0.2554      2.00000
    328      -0.2448      2.00000
    329      -0.0677      2.00000
    330      -0.0593      2.00000
    331       0.0062      2.00000
    332       0.0161      2.00000
    333       0.0369      2.00000
    334       0.0380      2.00000
    335       0.0450      2.00000
    336       0.0481      2.00000
    337       0.0543      2.00000
    338       0.0833      2.00000
    339       0.0975      2.00000
    340       0.1104      2.00000
    341       0.1205      2.00000
    342       0.1360      2.00000
    343       0.1389      2.00000
    344       0.1754      2.00000
    345       0.1807      2.00000
    346       0.1857      2.00000
    347       0.1908      2.00000
    348       0.1988      2.00000
    349       0.2028      2.00000
    350       0.2059      2.00000
    351       0.2305      2.00000
    352       0.2434      2.00000
    353       0.2555      2.00000
    354       0.2629      2.00000
    355       0.2708      2.00000
    356       0.2800      2.00000
    357       0.2939      2.00000
    358       0.2956      2.00000
    359       0.3797      2.00000
    360       0.3955      2.00000
    361       0.4092      2.00000
    362       0.4116      2.00000
    363       0.4267      2.00000
    364       0.4556      2.00000
    365       0.4882      2.00000
    366       0.6816      2.00000
    367       0.8737      2.00000
    368       0.9310      2.00000
    369       0.9355      2.00000
    370       0.9415      2.00000
    371       0.9572      2.00000
    372       0.9713      2.00000
    373       0.9765      2.00000
    374       0.9998      2.00000
    375       1.0019      2.00000
    376       1.0143      2.00000
    377       1.0321      2.00000
    378       1.0399      2.00000
    379       1.0644      2.00000
    380       1.1254      2.00000
    381       1.1427      2.00000
    382       1.1889      2.00000
    383       1.1948      2.00000
    384       1.2040      2.00000
    385       1.2336      2.00000
    386       1.2387      2.00000
    387       1.2438      2.00000
    388       1.2490      2.00000
    389       1.2549      2.00000
    390       1.2626      2.00000
    391       1.2682      2.00000
    392       1.2706      2.00000
    393       1.2820      2.00000
    394       1.2862      2.00000
    395       1.3013      2.00000
    396       1.3074      2.00000
    397       1.3206      2.00000
    398       1.3274      2.00000
    399       1.3538      2.00000
    400       1.3717      2.00000
    401       1.3782      2.00000
    402       1.4066      2.00000
    403       1.4115      2.00000
    404       1.4241      2.00000
    405       1.4273      2.00000
    406       1.4383      2.00000
    407       1.4610      2.00000
    408       1.4774      2.00000
    409       1.4857      2.00000
    410       1.5244      2.00000
    411       1.5359      2.00000
    412       1.5414      2.00000
    413       1.5728      2.00000
    414       1.5848      2.00000
    415       1.6329      2.00000
    416       1.6355      2.00000
    417       1.6467      2.00000
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    498       9.4672      0.00000
    499       9.4680      0.00000
    500       9.4821      0.00000
    501       9.4917      0.00000
    502       9.5133      0.00000
    503       9.5274      0.00000
    504       9.5357      0.00000
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    506       9.5808      0.00000
    507       9.5848      0.00000
    508       9.5989      0.00000
    509       9.6359      0.00000
    510       9.6521      0.00000
    511       9.6675      0.00000
    512       9.6775      0.00000
    513       9.7132      0.00000
    514       9.7161      0.00000
    515       9.7382      0.00000
    516       9.7610      0.00000
    517       9.7694      0.00000
    518       9.7973      0.00000
    519       9.8108      0.00000
    520       9.8189      0.00000
    521       9.8383      0.00000
    522       9.8594      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
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      1     -36.0514      2.00000
      2     -36.0440      2.00000
      3     -36.0321      2.00000
      4     -36.0238      2.00000
      5     -36.0031      2.00000
      6     -35.9942      2.00000
      7     -35.9914      2.00000
      8     -35.9763      2.00000
      9     -35.9598      2.00000
     10     -35.9560      2.00000
     11     -35.9336      2.00000
     12     -35.9237      2.00000
     13     -35.9215      2.00000
     14     -35.8610      2.00000
     15     -35.7858      2.00000
     16     -35.7706      2.00000
     17     -35.7601      2.00000
     18     -35.7418      2.00000
     19     -35.7361      2.00000
     20     -35.7354      2.00000
     21     -35.7332      2.00000
     22     -35.7295      2.00000
     23     -35.7259      2.00000
     24     -35.7247      2.00000
     25     -35.7241      2.00000
     26     -35.7233      2.00000
     27     -35.7208      2.00000
     28     -35.7182      2.00000
     29     -35.7078      2.00000
     30     -35.6855      2.00000
     31     -18.3504      2.00000
     32     -18.3178      2.00000
     33     -18.2990      2.00000
     34     -18.2957      2.00000
     35     -18.2862      2.00000
     36     -18.2762      2.00000
     37     -18.2679      2.00000
     38     -18.2424      2.00000
     39     -18.2252      2.00000
     40     -18.2212      2.00000
     41     -18.2093      2.00000
     42     -18.2049      2.00000
     43     -18.1700      2.00000
     44     -18.1622      2.00000
     45     -18.1373      2.00000
     46     -18.1297      2.00000
     47     -18.1154      2.00000
     48     -18.0338      2.00000
     49     -17.4218      2.00000
     50     -17.4024      2.00000
     51     -17.3709      2.00000
     52     -17.3697      2.00000
     53     -17.3539      2.00000
     54     -17.3457      2.00000
     55     -17.3050      2.00000
     56     -17.2565      2.00000
     57     -17.2429      2.00000
     58     -17.2289      2.00000
     59     -17.2216      2.00000
     60     -17.2181      2.00000
     61     -17.2132      2.00000
     62     -17.1981      2.00000
     63     -17.1971      2.00000
     64     -17.1889      2.00000
     65     -17.1731      2.00000
     66     -17.1668      2.00000
     67     -17.1556      2.00000
     68     -17.1544      2.00000
     69     -17.1410      2.00000
     70     -17.1397      2.00000
     71     -17.1341      2.00000
     72     -17.1273      2.00000
     73     -17.1157      2.00000
     74     -17.1112      2.00000
     75     -17.1019      2.00000
     76     -17.0840      2.00000
     77     -17.0817      2.00000
     78     -17.0624      2.00000
     79     -17.0608      2.00000
     80     -17.0558      2.00000
     81     -17.0509      2.00000
     82     -17.0438      2.00000
     83     -17.0409      2.00000
     84     -17.0340      2.00000
     85     -17.0251      2.00000
     86     -17.0114      2.00000
     87     -17.0102      2.00000
     88     -16.9930      2.00000
     89     -16.9897      2.00000
     90     -16.9873      2.00000
     91     -16.9785      2.00000
     92     -16.9635      2.00000
     93     -16.9614      2.00000
     94     -16.9381      2.00000
     95     -16.9353      2.00000
     96     -16.9245      2.00000
     97     -16.9177      2.00000
     98     -16.9028      2.00000
     99     -16.8979      2.00000
    100     -16.8969      2.00000
    101     -16.8930      2.00000
    102     -16.8910      2.00000
    103     -16.8773      2.00000
    104     -16.8718      2.00000
    105     -16.8663      2.00000
    106     -16.8642      2.00000
    107     -16.8604      2.00000
    108     -16.8599      2.00000
    109     -16.8564      2.00000
    110     -16.8514      2.00000
    111     -16.8433      2.00000
    112     -16.8424      2.00000
    113     -16.8300      2.00000
    114     -16.8241      2.00000
    115     -16.8134      2.00000
    116     -16.8100      2.00000
    117     -16.7985      2.00000
    118     -16.7942      2.00000
    119     -16.7926      2.00000
    120     -16.7885      2.00000
    121     -16.7791      2.00000
    122     -16.7673      2.00000
    123     -16.7298      2.00000
    124     -16.7224      2.00000
    125     -16.7148      2.00000
    126     -16.7089      2.00000
    127     -16.6946      2.00000
    128     -16.6784      2.00000
    129     -16.6591      2.00000
    130     -16.6490      2.00000
    131     -16.6393      2.00000
    132     -16.6374      2.00000
    133     -16.6281      2.00000
    134     -16.6216      2.00000
    135     -16.6177      2.00000
    136     -16.6129      2.00000
    137     -16.6013      2.00000
    138     -16.5970      2.00000
    139     -15.5323      2.00000
    140     -15.4931      2.00000
    141     -15.4340      2.00000
    142     -15.4285      2.00000
    143     -15.4263      2.00000
    144     -15.4193      2.00000
    145     -15.4002      2.00000
    146     -15.3762      2.00000
    147     -15.3684      2.00000
    148     -15.3521      2.00000
    149     -15.3500      2.00000
    150     -15.3467      2.00000
    151     -15.3354      2.00000
    152     -15.3325      2.00000
    153     -15.3187      2.00000
    154     -15.3180      2.00000
    155     -15.3069      2.00000
    156     -15.2986      2.00000
    157     -15.2795      2.00000
    158     -15.2635      2.00000
    159     -15.2533      2.00000
    160     -15.2447      2.00000
    161     -15.2239      2.00000
    162     -15.2205      2.00000
    163     -15.2152      2.00000
    164     -15.2105      2.00000
    165     -15.2077      2.00000
    166     -15.1930      2.00000
    167     -15.1760      2.00000
    168     -15.1688      2.00000
    169     -15.1662      2.00000
    170     -15.1570      2.00000
    171     -15.1454      2.00000
    172     -15.1398      2.00000
    173     -15.1204      2.00000
    174     -15.1082      2.00000
    175     -15.1068      2.00000
    176     -15.0949      2.00000
    177     -15.0893      2.00000
    178     -15.0849      2.00000
    179     -15.0790      2.00000
    180     -15.0727      2.00000
    181     -15.0659      2.00000
    182     -15.0608      2.00000
    183     -15.0582      2.00000
    184     -15.0520      2.00000
    185     -15.0481      2.00000
    186     -15.0430      2.00000
    187     -15.0321      2.00000
    188     -15.0033      2.00000
    189     -14.9991      2.00000
    190     -14.9724      2.00000
    191     -14.9559      2.00000
    192     -14.9075      2.00000
    193     -14.9039      2.00000
    194     -14.7767      2.00000
    195     -14.7446      2.00000
    196     -14.6538      2.00000
    197     -14.6496      2.00000
    198     -14.5307      2.00000
    199      -5.2057      2.00000
    200      -5.1258      2.00000
    201      -5.0942      2.00000
    202      -5.0787      2.00000
    203      -5.0096      2.00000
    204      -5.0020      2.00000
    205      -4.9956      2.00000
    206      -4.9454      2.00000
    207      -4.9289      2.00000
    208      -4.9259      2.00000
    209      -4.9151      2.00000
    210      -4.9053      2.00000
    211      -4.8574      2.00000
    212      -4.8495      2.00000
    213      -4.8235      2.00000
    214      -4.7951      2.00000
    215      -4.7878      2.00000
    216      -4.7391      2.00000
    217      -3.3046      2.00000
    218      -3.2668      2.00000
    219      -3.2361      2.00000
    220      -3.2117      2.00000
    221      -3.1969      2.00000
    222      -3.1893      2.00000
    223      -3.1365      2.00000
    224      -3.0202      2.00000
    225      -3.0057      2.00000
    226      -2.9911      2.00000
    227      -2.9725      2.00000
    228      -2.9588      2.00000
    229      -2.9542      2.00000
    230      -2.9438      2.00000
    231      -2.8919      2.00000
    232      -2.8870      2.00000
    233      -2.8802      2.00000
    234      -2.8676      2.00000
    235      -2.8539      2.00000
    236      -2.8470      2.00000
    237      -2.8410      2.00000
    238      -2.8330      2.00000
    239      -2.8201      2.00000
    240      -2.8034      2.00000
    241      -2.7975      2.00000
    242      -2.7761      2.00000
    243      -2.7158      2.00000
    244      -2.6833      2.00000
    245      -2.6633      2.00000
    246      -2.6463      2.00000
    247      -2.6412      2.00000
    248      -2.6260      2.00000
    249      -2.6188      2.00000
    250      -2.6149      2.00000
    251      -2.5889      2.00000
    252      -2.5807      2.00000
    253      -2.5587      2.00000
    254      -2.5446      2.00000
    255      -2.4981      2.00000
    256      -2.4706      2.00000
    257      -2.4618      2.00000
    258      -2.4548      2.00000
    259      -2.4401      2.00000
    260      -2.4383      2.00000
    261      -2.4340      2.00000
    262      -2.4331      2.00000
    263      -2.4015      2.00000
    264      -2.3879      2.00000
    265      -2.3673      2.00000
    266      -2.3570      2.00000
    267      -2.3500      2.00000
    268      -2.3422      2.00000
    269      -2.3290      2.00000
    270      -2.3218      2.00000
    271      -2.2712      2.00000
    272      -2.2413      2.00000
    273      -2.2064      2.00000
    274      -2.0906      2.00000
    275      -1.9979      2.00000
    276      -1.7789      2.00000
    277      -1.0675      2.00000
    278      -1.0125      2.00000
    279      -0.9986      2.00000
    280      -0.9858      2.00000
    281      -0.9781      2.00000
    282      -0.9732      2.00000
    283      -0.9506      2.00000
    284      -0.8504      2.00000
    285      -0.8398      2.00000
    286      -0.8190      2.00000
    287      -0.8041      2.00000
    288      -0.7970      2.00000
    289      -0.7903      2.00000
    290      -0.7792      2.00000
    291      -0.7587      2.00000
    292      -0.6841      2.00000
    293      -0.6695      2.00000
    294      -0.6229      2.00000
    295      -0.6172      2.00000
    296      -0.6021      2.00000
    297      -0.5832      2.00000
    298      -0.5731      2.00000
    299      -0.5638      2.00000
    300      -0.5586      2.00000
    301      -0.5531      2.00000
    302      -0.5473      2.00000
    303      -0.5317      2.00000
    304      -0.4990      2.00000
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    310      -0.4541      2.00000
    311      -0.4317      2.00000
    312      -0.4262      2.00000
    313      -0.4118      2.00000
    314      -0.4002      2.00000
    315      -0.3921      2.00000
    316      -0.3522      2.00000
    317      -0.3424      2.00000
    318      -0.3373      2.00000
    319      -0.3264      2.00000
    320      -0.3187      2.00000
    321      -0.3072      2.00000
    322      -0.2901      2.00000
    323      -0.2736      2.00000
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    327      -0.2219      2.00000
    328      -0.1959      2.00000
    329      -0.1923      2.00000
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    332      -0.0818      2.00000
    333      -0.0513      2.00000
    334      -0.0471      2.00000
    335      -0.0423      2.00000
    336      -0.0285      2.00000
    337       0.0300      2.00000
    338       0.0403      2.00000
    339       0.0814      2.00000
    340       0.0877      2.00000
    341       0.0970      2.00000
    342       0.1073      2.00000
    343       0.1447      2.00000
    344       0.1532      2.00000
    345       0.1603      2.00000
    346       0.1739      2.00000
    347       0.1773      2.00000
    348       0.1843      2.00000
    349       0.2091      2.00000
    350       0.2203      2.00000
    351       0.2305      2.00000
    352       0.2392      2.00000
    353       0.2645      2.00000
    354       0.3077      2.00000
    355       0.3170      2.00000
    356       0.3410      2.00000
    357       0.3473      2.00000
    358       0.4127      2.00000
    359       0.4330      2.00000
    360       0.4566      2.00000
    361       0.4762      2.00000
    362       0.4911      2.00000
    363       0.4942      2.00000
    364       0.5148      2.00000
    365       0.5185      2.00000
    366       0.5612      2.00000
    367       0.8904      2.00000
    368       0.8974      2.00000
    369       0.9151      2.00000
    370       0.9247      2.00000
    371       0.9512      2.00000
    372       0.9725      2.00000
    373       1.0102      2.00000
    374       1.0480      2.00000
    375       1.0628      2.00000
    376       1.0773      2.00000
    377       1.0899      2.00000
    378       1.0937      2.00000
    379       1.1348      2.00000
    380       1.1579      2.00000
    381       1.1602      2.00000
    382       1.1672      2.00000
    383       1.1913      2.00000
    384       1.1944      2.00000
    385       1.1989      2.00000
    386       1.2067      2.00000
    387       1.2190      2.00000
    388       1.2295      2.00000
    389       1.2446      2.00000
    390       1.2553      2.00000
    391       1.2619      2.00000
    392       1.2716      2.00000
    393       1.2885      2.00000
    394       1.2935      2.00000
    395       1.3148      2.00000
    396       1.3179      2.00000
    397       1.3309      2.00000
    398       1.3478      2.00000
    399       1.3482      2.00000
    400       1.3559      2.00000
    401       1.3769      2.00000
    402       1.3850      2.00000
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    404       1.4145      2.00000
    405       1.4343      2.00000
    406       1.4439      2.00000
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    409       1.4748      2.00000
    410       1.4918      2.00000
    411       1.5105      2.00000
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    413       1.5367      2.00000
    414       1.5424      2.00000
    415       1.5607      2.00000
    416       1.5708      2.00000
    417       1.5791      2.00000
    418       1.5899      2.00000
    419       1.5962      2.00000
    420       1.6051      2.00000
    421       1.6159      2.00000
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    423       1.6362      2.00000
    424       1.6665      2.00000
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    426       1.7318      2.00000
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    428       1.7775      2.00000
    429       1.7905      2.00000
    430       1.8026      2.00000
    431       1.8043      2.00000
    432       1.8225      2.00000
    433       7.6854      0.00000
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    436       8.1995      0.00000
    437       8.2578      0.00000
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    442       8.4814      0.00000
    443       8.5229      0.00000
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    445       8.5654      0.00000
    446       8.6110      0.00000
    447       8.6452      0.00000
    448       8.6515      0.00000
    449       8.7316      0.00000
    450       8.7413      0.00000
    451       8.7596      0.00000
    452       8.7704      0.00000
    453       8.7899      0.00000
    454       8.8468      0.00000
    455       8.8740      0.00000
    456       8.8775      0.00000
    457       8.8881      0.00000
    458       8.8964      0.00000
    459       8.9257      0.00000
    460       8.9379      0.00000
    461       8.9609      0.00000
    462       8.9694      0.00000
    463       8.9866      0.00000
    464       9.0024      0.00000
    465       9.0254      0.00000
    466       9.0666      0.00000
    467       9.0878      0.00000
    468       9.0940      0.00000
    469       9.1228      0.00000
    470       9.1381      0.00000
    471       9.1454      0.00000
    472       9.1675      0.00000
    473       9.1710      0.00000
    474       9.1798      0.00000
    475       9.2090      0.00000
    476       9.2229      0.00000
    477       9.2386      0.00000
    478       9.2468      0.00000
    479       9.2602      0.00000
    480       9.2804      0.00000
    481       9.2977      0.00000
    482       9.3054      0.00000
    483       9.3191      0.00000
    484       9.3373      0.00000
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    488       9.3754      0.00000
    489       9.3832      0.00000
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    491       9.4001      0.00000
    492       9.4134      0.00000
    493       9.4192      0.00000
    494       9.4287      0.00000
    495       9.4420      0.00000
    496       9.4436      0.00000
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    520       9.8457      0.00000
    521       9.8531      0.00000
    522       9.8646      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0514      2.00000
      2     -36.0440      2.00000
      3     -36.0321      2.00000
      4     -36.0238      2.00000
      5     -36.0031      2.00000
      6     -35.9942      2.00000
      7     -35.9914      2.00000
      8     -35.9763      2.00000
      9     -35.9598      2.00000
     10     -35.9560      2.00000
     11     -35.9336      2.00000
     12     -35.9237      2.00000
     13     -35.9215      2.00000
     14     -35.8610      2.00000
     15     -35.7857      2.00000
     16     -35.7707      2.00000
     17     -35.7601      2.00000
     18     -35.7418      2.00000
     19     -35.7361      2.00000
     20     -35.7354      2.00000
     21     -35.7332      2.00000
     22     -35.7295      2.00000
     23     -35.7259      2.00000
     24     -35.7247      2.00000
     25     -35.7241      2.00000
     26     -35.7233      2.00000
     27     -35.7208      2.00000
     28     -35.7182      2.00000
     29     -35.7078      2.00000
     30     -35.6855      2.00000
     31     -18.3613      2.00000
     32     -18.3109      2.00000
     33     -18.2960      2.00000
     34     -18.2886      2.00000
     35     -18.2839      2.00000
     36     -18.2772      2.00000
     37     -18.2555      2.00000
     38     -18.2455      2.00000
     39     -18.2302      2.00000
     40     -18.2277      2.00000
     41     -18.2217      2.00000
     42     -18.2061      2.00000
     43     -18.1738      2.00000
     44     -18.1609      2.00000
     45     -18.1278      2.00000
     46     -18.1259      2.00000
     47     -18.1225      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.376  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.560   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.402   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.352
 -0.026   0.033  10.299  -0.029  -0.027 -12.241   0.040   0.036
  0.081  -0.104  -0.029  10.402   0.074   0.040 -12.380  -0.100
  0.059  -0.075  -0.027   0.074  10.352   0.036  -0.100 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.031   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.031  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16796.69420-16857.40967-15891.02234    28.41322    46.78382   -31.60762
  Hartree  5634.16533  5603.32305  6048.68178    13.59541    27.26436    -5.53417
  E(xc)   -4053.03404 -4053.28791 -4048.70049     0.10102     0.02472    -0.24670
  Local   -2092.29737 -2012.31238 -3347.59177   -40.31500   -73.72358    23.01564
  n-local -2179.80133 -2181.04582 -2195.73278    -0.15855     0.61164     1.02961
  augment  1163.48006  1164.40316  1164.63079    -0.03396    -0.10505     0.81190
  Kinetic 15117.76430 15134.12332 15065.07840    -0.92736    -1.07102    11.99940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.45613   -43.24514   -45.69529     0.67480    -0.21510    -0.53194
  in kB     -46.40607   -42.28826   -44.68419     0.65987    -0.21034    -0.52017
  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
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   -.100E+02 -.409E+02 0.328E+01   0.111E+02 0.401E+02 -.305E+01   -.106E+01 0.840E+00 -.228E+00   -.563E-04 0.587E-03 -.718E-03
   -.890E+01 -.408E+02 0.160E+01   0.993E+01 0.401E+02 -.140E+01   -.103E+01 0.748E+00 -.199E+00   -.353E-03 -.441E-03 -.473E-03
   -.417E+02 -.140E+02 0.171E+01   0.416E+02 0.129E+02 -.155E+01   0.147E+00 0.115E+01 -.157E+00   -.335E-03 -.285E-04 0.581E-03
   -.378E+02 -.110E+02 -.102E+02   0.376E+02 0.962E+01 0.996E+01   0.134E+00 0.133E+01 0.231E+00   -.123E-03 -.564E-03 0.716E-04
   -.409E+02 -.117E+02 0.448E+01   0.408E+02 0.105E+02 -.437E+01   0.368E-01 0.123E+01 -.116E+00   -.293E-03 0.169E-03 -.137E-02
   0.338E+02 0.104E+02 0.536E+00   -.340E+02 -.900E+01 -.372E+00   0.152E+00 -.142E+01 -.168E+00   -.400E-03 -.715E-04 0.120E-02
   0.398E+02 0.131E+02 0.535E+01   -.396E+02 -.118E+02 -.510E+01   -.183E+00 -.133E+01 -.249E+00   0.207E-03 -.263E-03 -.503E-03
   0.397E+02 0.110E+02 0.417E+01   -.396E+02 -.972E+01 -.401E+01   -.104E+00 -.131E+01 -.158E+00   -.383E-03 -.109E-03 -.394E-03
   0.322E+02 -.297E+02 0.438E+01   -.311E+02 0.301E+02 -.428E+01   -.103E+01 -.348E+00 -.105E+00   -.123E-02 -.195E-03 0.124E-02
   0.315E+02 -.268E+02 -.837E+01   -.301E+02 0.273E+02 0.831E+01   -.135E+01 -.498E+00 0.595E-01   0.517E-03 0.804E-04 -.935E-04
   0.305E+02 -.296E+02 0.509E+01   -.295E+02 0.302E+02 -.489E+01   -.110E+01 -.594E+00 -.192E+00   -.113E-03 -.110E-03 -.896E-03
   -.279E+02 0.318E+02 -.260E+01   0.268E+02 -.325E+02 0.274E+01   0.109E+01 0.703E+00 -.145E+00   -.125E-03 -.340E-04 0.486E-03
   -.300E+02 0.271E+02 0.420E+01   0.288E+02 -.276E+02 -.407E+01   0.122E+01 0.510E+00 -.129E+00   -.431E-05 0.738E-04 -.985E-03
   -.309E+02 0.286E+02 0.302E+01   0.297E+02 -.291E+02 -.293E+01   0.123E+01 0.555E+00 -.932E-01   -.238E-03 0.535E-03 -.535E-03
   0.359E+02 0.502E+00 -.483E+02   -.416E+02 -.104E+01 0.534E+02   0.570E+01 0.539E+00 -.514E+01   -.152E-03 -.220E-04 0.296E-03
   0.512E+00 0.255E+00 -.710E+02   -.576E+00 -.288E+00 0.789E+02   0.633E-01 0.330E-01 -.789E+01   0.479E-05 0.374E-05 -.173E-03
   0.891E+00 0.308E-01 -.753E+02   -.990E+00 -.271E-01 0.832E+02   0.985E-01 -.425E-02 -.786E+01   0.729E-05 0.193E-04 -.921E-04
   0.241E+01 0.230E+00 -.723E+02   -.281E+01 -.286E+00 0.801E+02   0.405E+00 0.559E-01 -.779E+01   -.214E-04 0.185E-04 0.215E-03
   -.995E+01 -.117E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.119E+01 -.123E+00 0.764E+01   -.258E-04 -.201E-04 0.221E-03
   0.273E+00 0.121E+00 -.748E+02   -.309E+00 -.133E+00 0.827E+02   0.323E-01 0.122E-01 -.786E+01   0.980E-07 -.138E-04 -.192E-03
 -----------------------------------------------------------------------------------------------
   0.158E+02 0.637E-01 -.900E+02   0.231E-12 0.976E-13 -.483E-12   -.158E+02 -.737E-01 0.900E+02   -.265E-02 0.241E-03 -.132E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75644      0.63317      0.49527        -0.001128     -0.002443     -0.003107
      2.90891      0.73454      7.34832        -0.003219      0.001939     -0.002635
      2.82325      0.66617     14.28244        -0.001954      0.002254     -0.001781
      2.06471      7.63573      6.32371         0.012337      0.002829      0.010680
      1.86107      7.53490     13.32569         0.002259     -0.005184     -0.005102
      1.90680      7.56137     20.21398         0.001751      0.001941      0.005388
      7.53888      2.14439      0.44204         0.000701     -0.002239     -0.002161
      7.46141      2.21431      7.30711         0.000770      0.000851     -0.003629
      7.53810      2.13668     14.26580         0.000919     -0.000837     -0.002598
     -2.70107      6.10412      6.42187        -0.001493      0.001172      0.008100
     -2.64826      6.06889     13.33856        -0.001014      0.001417      0.001751
     -2.69580      6.10791     20.22868         0.001848      0.000030      0.003032
      3.95624      5.44547      0.41875         0.005264     -0.004143      0.012375
      3.96061      5.33090      7.29821         0.000383      0.003096     -0.006473
      3.95455      5.45287     14.25862         0.001147      0.000453     -0.005579
      0.83588      2.88663      6.43013         0.000531      0.000275      0.000035
      0.83113      2.94837     13.35042        -0.002779     -0.003675      0.007890
      0.81396      2.87405     20.23686         0.000344      0.000538      0.000328
      1.82295      7.52727      3.83383         0.001598     -0.000267     -0.008056
      1.94916      7.59397     10.82505         0.003880     -0.006644     -0.004068
      1.90606      7.57316     17.71196         0.001620      0.000628     -0.005692
      2.95315      0.73115      2.99524        -0.002988     -0.001614      0.009027
      2.90328      0.71598      9.85332        -0.003054      0.001719      0.004736
      2.92074      0.72523     16.78352         0.000149      0.003311     -0.000580
     -2.81294      6.21477      3.92547         0.003310     -0.002676     -0.002153
     -2.80166      6.19276     10.84628        -0.002402      0.000363     -0.004915
     -2.76645      6.17094     17.72701        -0.002412      0.005142     -0.007675
      7.46351      2.14854      2.94104         0.002519     -0.004579      0.006908
      7.60458      2.07024      9.80709         0.002725      0.003960     -0.000679
      7.49189      2.13125     16.76838        -0.000845      0.000923     -0.000879
      0.85321      2.76472      3.93153         0.003338      0.002063      0.002763
      0.84538      2.74114     10.85983        -0.001862     -0.004724     -0.010785
      0.83851      2.78275     17.73589        -0.000806     -0.001457      0.000278
      3.94968      5.35935      2.91676         0.001260     -0.001057     -0.006768
      3.93981      5.55481      9.79188        -0.004753     -0.000441     -0.000754
      3.95187      5.41715     16.76155         0.001285      0.001893      0.003151
     -0.83808      4.03277      1.72069         0.003591      0.003038      0.003257
     -0.84211      4.04043      8.61411        -0.009462     -0.007054      0.003750
     -0.84595      4.03262     15.53491         0.000084     -0.000872     -0.001226
      5.63969      4.24194      5.12693        -0.004396     -0.004264     -0.000354
      5.62045      4.24460     12.05129        -0.003065     -0.004821     -0.001877
      5.63070      4.24232     18.95241        -0.004852     -0.004512     -0.001215
      1.71451      5.50524      1.66055        -0.004406      0.002355      0.002761
      1.71530      5.54309      8.54344         0.003812     -0.000283     -0.000822
      1.71364      5.51500     15.50594         0.001944      0.000978     -0.001921
      3.08874      2.79215      5.17603        -0.000696      0.001682      0.001511
      3.07453      2.74310     12.10062         0.007097     -0.002835     -0.000330
      3.06499      2.73460     18.99624         0.005913     -0.003156      0.001339
     -0.86019      6.98944      1.71192         0.001988      0.003478     -0.001645
     -0.87483      6.99006      8.59722         0.002578     -0.007798     -0.000638
     -0.84941      6.99166     15.52352        -0.001062     -0.003867     -0.000565
      5.67489      1.29316      5.11826         0.001255      0.007696      0.000075
      5.65711      1.28107     12.07136        -0.000550      0.014108     -0.002662
      5.64488      1.28132     18.96869         0.001145     -0.000243     -0.000708
      5.00375      1.03566      1.59430         0.005393     -0.003542     -0.001629
      5.06586      1.00607      8.60469         0.006326      0.001251     -0.004264
      5.02490      1.03431     15.46378         0.005132      0.006705      0.000195
     -0.21843      7.26684      5.25749        -0.005639     -0.000264      0.003877
     -0.25150      7.24986     12.00888        -0.003311     -0.005902      0.003731
     -0.24949      7.24487     18.96920        -0.003544     -0.000281      0.001562
      6.15220      3.85579      1.66478        -0.004470      0.001386      0.001503
      6.15433      3.82614      8.70828         0.003247      0.003215      0.000689
      6.14992      3.83282     15.50792        -0.000744      0.000113      0.003478
     -1.36091      4.48774      5.05734         0.003898     -0.005367     -0.001471
     -1.37095      4.42420     11.95217         0.003074     -0.001517     -0.000777
     -1.36637      4.44066     18.91513         0.005748     -0.001514     -0.001363
      3.14813      3.37952      1.62181         0.008383      0.000563      0.001235
      3.15410      3.41709      8.69087        -0.004973     -0.000926      0.002000
      3.16713      3.40254     15.49264        -0.000232     -0.003290      0.000193
      1.60053      4.86995      5.10733         0.000283      0.002842      0.002572
      1.64356      4.86893     11.96890         0.000956      0.007071      0.000438
      1.62348      4.85775     18.93683        -0.003007      0.004117     -0.002881
      4.75119      8.26777      1.96736         0.000223     -0.000795     -0.003461
      0.05362      0.00168      8.32756        -0.002617     -0.000465     -0.000990
      0.00404     -0.00050     15.73343        -0.001401     -0.000112     -0.000093
      4.67820      8.26465      5.27928        -0.005753      0.000260      0.008274
      0.00742      0.00171     12.43270         0.000073      0.000618      0.004248
      4.77389      8.27119     19.19380         0.002233     -0.000661     -0.000171
      1.17596      2.06058      1.69544         0.001030      0.000244     -0.001914
      1.20292      2.06191      8.63978         0.000903     -0.002940      0.000477
      1.20335      2.07844     15.50898        -0.001425     -0.001524      0.000689
      3.61068      6.05721      5.07841         0.000972     -0.003920     -0.001603
      3.60397      6.22974     12.03910         0.000211      0.001592      0.001811
      3.57755      6.19876     18.94285        -0.000137      0.001309     -0.001848
      7.14720      0.01170      1.66564        -0.001743     -0.000390     -0.001921
      2.45679      8.26369      8.61020        -0.005296     -0.001623     -0.000040
      2.37918      8.27162     15.49629         0.000274     -0.001155      0.005034
      2.34689      0.00776      5.18002         0.001189      0.000411     -0.002230
     -2.40819      8.27163     12.05609        -0.000619      0.001949      0.000640
      2.39114      0.00392     18.96745         0.001195     -0.001107      0.003689
     -3.58774      6.22108      1.67515        -0.000181      0.001498     -0.000693
     -3.58050      6.20415      8.62583        -0.000950      0.001052     -0.003159
     -3.56962      6.19593     15.49971        -0.000941      0.001452      0.001672
     -1.20700      2.15790      5.10633        -0.000378      0.002038     -0.002909
     -1.16933      2.04791     12.04951         0.000689      0.000148      0.003978
     -1.19572      2.07649     18.95402         0.002203     -0.001963      0.000247
     -0.03534      5.48056      6.87824        -0.000903     -0.000006     -0.005622
     -0.00498      5.49858     13.77364        -0.002855     -0.001331      0.002194
     -0.01572      5.49636     20.69657         0.002955     -0.001539     -0.003121
      4.81109      2.76643      6.88225        -0.000361     -0.001293     -0.002706
      4.79834      2.77525     13.77456         0.001053      0.000555      0.001168
      4.80392      2.78615     20.66247        -0.000474      0.002691     -0.001608
      4.76670      2.72946      3.40343        -0.001224     -0.005340     -0.002940
      4.75830      2.71014     10.36284        -0.000981     -0.000643      0.001881
      4.76698      2.74152     17.23899         0.000183     -0.000083      0.003576
      0.05117      5.59187      3.39911         0.001788     -0.001008     -0.000270
      0.02545      5.54163     10.29166        -0.001220      0.002620      0.002511
      0.01784      5.53136     17.21744         0.002973      0.000442      0.003677
      3.65841      0.24642      1.69793         0.002350      0.005921     -0.000427
      3.69606      0.25363      8.59778        -0.005870      0.002119      0.002457
      3.67477      0.24800     15.51203        -0.001788     -0.005877     -0.000449
      1.13732      8.03500      5.13478        -0.008408     -0.001682     -0.003841
      1.10666      8.01945     12.06017        -0.001329      0.002345      0.001155
      1.10580      8.02214     18.96762         0.001111     -0.002863      0.000218
      7.50109      3.06964      1.69119         0.004413      0.004310     -0.000536
      7.51087      3.05638      8.61114        -0.000489      0.000067      0.002648
      7.50525      3.05427     15.52014         0.001406      0.003021     -0.000501
     -2.72822      5.24118      5.13175         0.003203      0.011847     -0.002972
     -2.71765      5.21000     12.04694         0.002114      0.000766      0.000486
     -2.71980      5.22101     18.95479         0.000098     -0.001263      0.001813
      3.15552      4.94008      1.65015        -0.007153     -0.000180     -0.002471
      3.15992      4.97486      8.58115         0.003313      0.000054      0.002272
      3.16218      4.96567     15.50393        -0.002260      0.001430     -0.000432
      1.62814      3.30700      5.16313        -0.000696     -0.007350     -0.003432
      1.63269      3.31084     12.07096        -0.003897      0.000296     -0.001925
      1.61918      3.29558     18.97756        -0.000163      0.001654      0.003668
      3.95060      8.19581      5.93717        -0.002154     -0.000141     -0.003980
     -0.00087     -0.00246     13.41094        -0.001443      0.000607     -0.000153
      4.76116      8.27161     20.17191        -0.000721     -0.000484      0.003713
      4.69915      8.26057      2.94800         0.000917     -0.000368      0.000850
      0.20298      0.01722      7.35702        -0.006099      0.001434     -0.005708
     -4.77644      8.27031     16.71185        -0.003812      0.000249      0.000887
 -----------------------------------------------------------------------------------
    total drift:                                0.007168     -0.009707      0.004376


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61435849 eV

  energy  without entropy=     -934.61435849  energy(sigma->0) =     -934.61435849
 
 d Force = 0.2224516E-04[-0.377E-04, 0.822E-04]  d Energy = 0.2217745E-04 0.677E-07
 d Force =-0.3634663E+00[-0.365E+00,-0.362E+00]  d Ewald  =-0.3634703E+00 0.398E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.45613      0.67480     -0.53194
      0.67480    -43.24514     -0.21510
     -0.53194     -0.21510    -45.69529
  FORCES: max atom, RMS     0.016561    0.005861
  FORCE total and by dimension    0.067339    0.014108
  Stress total and by dimension   78.815320   47.456127


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


    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   :      61353.45 KBytes
  max/ min on nodes  :       5747.42       4788.75

    ORTHCH:  cpu time    0.24: real time    0.25
     LOOP+:  cpu time   10.52: real time   10.57


----------------------------------------- Iteration   32(   1)  ---------------------------------------


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

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) : 0.1452079E-04  (-0.9786792E-03)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8621180 magnetization 

 Broyden mixing:
  rms(total) = 0.23559E-02    rms(broyden)= 0.23445E-02
  rms(prec ) = 0.24038E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.77308168
  -Hartree energ DENC   =    -17286.10099934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62890042
  PAW double counting   =    101766.40677794  -101762.68069282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.74265096
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61434405 eV

  energy without entropy =     -934.61434405  energy(sigma->0) =     -934.61434405


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




----------------------------------------- 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    0.73: 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) :-0.2301901E-04  (-0.2788508E-04)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8621613 magnetization 

 Broyden mixing:
  rms(total) = 0.92654E-03    rms(broyden)= 0.92318E-03
  rms(prec ) = 0.97376E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9909
  0.9909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.77308168
  -Hartree energ DENC   =    -17286.08062722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62747581
  PAW double counting   =    101764.47741028  -101760.75133172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.76161492
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61436707 eV

  energy without entropy =     -934.61436707  energy(sigma->0) =     -934.61436707


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




----------------------------------------- Iteration   32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.34: real time    0.34
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  3840
 total energy-change (2. order) : 0.2281493E-05  (-0.7875663E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8621276 magnetization 

 Broyden mixing:
  rms(total) = 0.55995E-03    rms(broyden)= 0.55950E-03
  rms(prec ) = 0.59160E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6261
  1.0513  2.2010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.77308168
  -Hartree energ DENC   =    -17286.07960295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62747758
  PAW double counting   =    101764.06668730  -101760.34029339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.76295403
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61436479 eV

  energy without entropy =     -934.61436479  energy(sigma->0) =     -934.61436479


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




----------------------------------------- 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    0.60: real time    0.60
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3382
 total energy-change (2. order) : 0.5654292E-06  (-0.4962566E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8621276 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49544.77308168
  -Hartree energ DENC   =    -17286.07986400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62757514
  PAW double counting   =    101763.48930763  -101759.76235427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.76334942
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61436422 eV

  energy without entropy =     -934.61436422  energy(sigma->0) =     -934.61436422


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




 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 -71.4910       2 -71.4879       3 -71.4731       4 -71.5855       5 -71.4674
       6 -71.4741       7 -71.5189       8 -71.4751       9 -71.4841      10 -71.5398
      11 -71.4572      12 -71.4676      13 -71.5338      14 -71.4806      15 -71.4839
      16 -71.5220      17 -71.4797      18 -71.4648      19 -71.5004      20 -71.5106
      21 -71.5103      22 -71.4812      23 -71.4979      24 -71.4583      25 -71.5716
      26 -71.5015      27 -71.4945      28 -71.5071      29 -71.5071      30 -71.4650
      31 -71.5434      32 -71.5035      33 -71.4847      34 -71.5409      35 -71.4786
      36 -71.4561      37 -71.7129      38 -71.7442      39 -71.6914      40 -71.7845
      41 -71.7189      42 -71.7221      43 -71.7343      44 -71.7390      45 -71.6908
      46 -71.7501      47 -71.7320      48 -71.7191      49 -71.7320      50 -71.7323
      51 -71.6898      52 -71.6876      53 -71.7433      54 -71.7242      55 -71.7099
      56 -71.7041      57 -71.6865      58 -71.6887      59 -71.6999      60 -71.7023
      61 -71.7045      62 -71.7036      63 -71.6881      64 -71.8149      65 -71.6863
      66 -71.7014      67 -71.7031      68 -71.6970      69 -71.6863      70 -71.7755
      71 -71.7002      72 -71.6944      73 -71.1013      74 -71.0153      75 -71.1897
      76 -71.2665      77 -71.0821      78 -71.1981      79 -44.6190      80 -44.5817
      81 -44.5994      82 -44.7315      83 -44.6123      84 -44.5931      85 -44.5983
      86 -44.6658      87 -44.6093      88 -44.8460      89 -44.6021      90 -44.6126
      91 -44.6378      92 -44.5580      93 -44.6010      94 -44.6383      95 -44.6065
      96 -44.5955      97 -44.8603      98 -44.9362      99 -44.9112     100 -44.9400
     101 -44.8026     102 -44.7992     103 -44.9237     104 -44.8736     105 -44.8885
     106 -44.8413     107 -44.8641     108 -44.8147     109 -86.5534     110 -86.5537
     111 -86.5232     112 -86.5713     113 -86.5493     114 -86.5484     115 -86.5531
     116 -86.5549     117 -86.5282     118 -86.6196     119 -86.5384     120 -86.5415
     121 -86.5702     122 -86.5478     123 -86.5249     124 -86.5894     125 -86.5475
     126 -86.5392     127 -36.0972     128 -35.7479     129 -35.9364     130 -35.6676
     131 -35.6329     132 -35.9145
 
 
 
 E-fermi :   2.0585     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0511      2.00000
      2     -36.0438      2.00000
      3     -36.0322      2.00000
      4     -36.0242      2.00000
      5     -36.0031      2.00000
      6     -35.9936      2.00000
      7     -35.9911      2.00000
      8     -35.9760      2.00000
      9     -35.9597      2.00000
     10     -35.9562      2.00000
     11     -35.9340      2.00000
     12     -35.9235      2.00000
     13     -35.9218      2.00000
     14     -35.8604      2.00000
     15     -35.7854      2.00000
     16     -35.7703      2.00000
     17     -35.7603      2.00000
     18     -35.7423      2.00000
     19     -35.7366      2.00000
     20     -35.7352      2.00000
     21     -35.7333      2.00000
     22     -35.7292      2.00000
     23     -35.7259      2.00000
     24     -35.7249      2.00000
     25     -35.7240      2.00000
     26     -35.7235      2.00000
     27     -35.7213      2.00000
     28     -35.7189      2.00000
     29     -35.7070      2.00000
     30     -35.6847      2.00000
     31     -18.3435      2.00000
     32     -18.3092      2.00000
     33     -18.3048      2.00000
     34     -18.2969      2.00000
     35     -18.2706      2.00000
     36     -18.2607      2.00000
     37     -18.2536      2.00000
     38     -18.2510      2.00000
     39     -18.2431      2.00000
     40     -18.2256      2.00000
     41     -18.2194      2.00000
     42     -18.1785      2.00000
     43     -18.1688      2.00000
     44     -18.1594      2.00000
     45     -18.1554      2.00000
     46     -18.1431      2.00000
     47     -18.0731      2.00000
     48     -18.0652      2.00000
     49     -17.5667      2.00000
     50     -17.4495      2.00000
     51     -17.4478      2.00000
     52     -17.3330      2.00000
     53     -17.2926      2.00000
     54     -17.2713      2.00000
     55     -17.2570      2.00000
     56     -17.2521      2.00000
     57     -17.2391      2.00000
     58     -17.2330      2.00000
     59     -17.2250      2.00000
     60     -17.2246      2.00000
     61     -17.2186      2.00000
     62     -17.2023      2.00000
     63     -17.1922      2.00000
     64     -17.1839      2.00000
     65     -17.1820      2.00000
     66     -17.1627      2.00000
     67     -17.1594      2.00000
     68     -17.1522      2.00000
     69     -17.1308      2.00000
     70     -17.1245      2.00000
     71     -17.1156      2.00000
     72     -17.1104      2.00000
     73     -17.0982      2.00000
     74     -17.0907      2.00000
     75     -17.0839      2.00000
     76     -17.0801      2.00000
     77     -17.0760      2.00000
     78     -17.0737      2.00000
     79     -17.0670      2.00000
     80     -17.0563      2.00000
     81     -17.0557      2.00000
     82     -17.0513      2.00000
     83     -17.0438      2.00000
     84     -17.0400      2.00000
     85     -17.0366      2.00000
     86     -17.0325      2.00000
     87     -17.0250      2.00000
     88     -17.0050      2.00000
     89     -16.9968      2.00000
     90     -16.9848      2.00000
     91     -16.9765      2.00000
     92     -16.9647      2.00000
     93     -16.9608      2.00000
     94     -16.9546      2.00000
     95     -16.9368      2.00000
     96     -16.9150      2.00000
     97     -16.9004      2.00000
     98     -16.8972      2.00000
     99     -16.8947      2.00000
    100     -16.8911      2.00000
    101     -16.8870      2.00000
    102     -16.8844      2.00000
    103     -16.8786      2.00000
    104     -16.8754      2.00000
    105     -16.8706      2.00000
    106     -16.8695      2.00000
    107     -16.8645      2.00000
    108     -16.8594      2.00000
    109     -16.8557      2.00000
    110     -16.8527      2.00000
    111     -16.8468      2.00000
    112     -16.8383      2.00000
    113     -16.8355      2.00000
    114     -16.8328      2.00000
    115     -16.8233      2.00000
    116     -16.8089      2.00000
    117     -16.8015      2.00000
    118     -16.7971      2.00000
    119     -16.7921      2.00000
    120     -16.7836      2.00000
    121     -16.7743      2.00000
    122     -16.7442      2.00000
    123     -16.7315      2.00000
    124     -16.7062      2.00000
    125     -16.6959      2.00000
    126     -16.6922      2.00000
    127     -16.6868      2.00000
    128     -16.6836      2.00000
    129     -16.6830      2.00000
    130     -16.6747      2.00000
    131     -16.6437      2.00000
    132     -16.6415      2.00000
    133     -16.6371      2.00000
    134     -16.6274      2.00000
    135     -16.6105      2.00000
    136     -16.6028      2.00000
    137     -16.5977      2.00000
    138     -16.5959      2.00000
    139     -15.5911      2.00000
    140     -15.4572      2.00000
    141     -15.4450      2.00000
    142     -15.4398      2.00000
    143     -15.4242      2.00000
    144     -15.3942      2.00000
    145     -15.3840      2.00000
    146     -15.3823      2.00000
    147     -15.3763      2.00000
    148     -15.3726      2.00000
    149     -15.3633      2.00000
    150     -15.3468      2.00000
    151     -15.3261      2.00000
    152     -15.3233      2.00000
    153     -15.3135      2.00000
    154     -15.3063      2.00000
    155     -15.2781      2.00000
    156     -15.2549      2.00000
    157     -15.2446      2.00000
    158     -15.2333      2.00000
    159     -15.2310      2.00000
    160     -15.2257      2.00000
    161     -15.2075      2.00000
    162     -15.2067      2.00000
    163     -15.2022      2.00000
    164     -15.1975      2.00000
    165     -15.1896      2.00000
    166     -15.1860      2.00000
    167     -15.1854      2.00000
    168     -15.1750      2.00000
    169     -15.1719      2.00000
    170     -15.1697      2.00000
    171     -15.1645      2.00000
    172     -15.1566      2.00000
    173     -15.1450      2.00000
    174     -15.1426      2.00000
    175     -15.1303      2.00000
    176     -15.1021      2.00000
    177     -15.0974      2.00000
    178     -15.0922      2.00000
    179     -15.0888      2.00000
    180     -15.0854      2.00000
    181     -15.0814      2.00000
    182     -15.0576      2.00000
    183     -15.0551      2.00000
    184     -15.0498      2.00000
    185     -15.0427      2.00000
    186     -15.0377      2.00000
    187     -15.0326      2.00000
    188     -15.0149      2.00000
    189     -15.0096      2.00000
    190     -14.9562      2.00000
    191     -14.9491      2.00000
    192     -14.9349      2.00000
    193     -14.9070      2.00000
    194     -14.8003      2.00000
    195     -14.7482      2.00000
    196     -14.6565      2.00000
    197     -14.6501      2.00000
    198     -14.5333      2.00000
    199      -5.3332      2.00000
    200      -5.1881      2.00000
    201      -5.1787      2.00000
    202      -5.0073      2.00000
    203      -5.0046      2.00000
    204      -4.9392      2.00000
    205      -4.9312      2.00000
    206      -4.9227      2.00000
    207      -4.9118      2.00000
    208      -4.9052      2.00000
    209      -4.8960      2.00000
    210      -4.8591      2.00000
    211      -4.8481      2.00000
    212      -4.8294      2.00000
    213      -4.8288      2.00000
    214      -4.8259      2.00000
    215      -4.8122      2.00000
    216      -4.8084      2.00000
    217      -3.2053      2.00000
    218      -3.1364      2.00000
    219      -3.0856      2.00000
    220      -3.0739      2.00000
    221      -3.0373      2.00000
    222      -3.0271      2.00000
    223      -3.0252      2.00000
    224      -3.0191      2.00000
    225      -3.0104      2.00000
    226      -2.9969      2.00000
    227      -2.9925      2.00000
    228      -2.9872      2.00000
    229      -2.9819      2.00000
    230      -2.9770      2.00000
    231      -2.9605      2.00000
    232      -2.9340      2.00000
    233      -2.9285      2.00000
    234      -2.9255      2.00000
    235      -2.8697      2.00000
    236      -2.8598      2.00000
    237      -2.7990      2.00000
    238      -2.7857      2.00000
    239      -2.7767      2.00000
    240      -2.7563      2.00000
    241      -2.7503      2.00000
    242      -2.7250      2.00000
    243      -2.7015      2.00000
    244      -2.6576      2.00000
    245      -2.6545      2.00000
    246      -2.6430      2.00000
    247      -2.6401      2.00000
    248      -2.6274      2.00000
    249      -2.6064      2.00000
    250      -2.6016      2.00000
    251      -2.5759      2.00000
    252      -2.5673      2.00000
    253      -2.5556      2.00000
    254      -2.5501      2.00000
    255      -2.5445      2.00000
    256      -2.5441      2.00000
    257      -2.4980      2.00000
    258      -2.4816      2.00000
    259      -2.4794      2.00000
    260      -2.4721      2.00000
    261      -2.4636      2.00000
    262      -2.4581      2.00000
    263      -2.4397      2.00000
    264      -2.4360      2.00000
    265      -2.4338      2.00000
    266      -2.4218      2.00000
    267      -2.4078      2.00000
    268      -2.4066      2.00000
    269      -2.3825      2.00000
    270      -2.3572      2.00000
    271      -2.3398      2.00000
    272      -2.2978      2.00000
    273      -2.2723      2.00000
    274      -2.0913      2.00000
    275      -2.0036      2.00000
    276      -1.7879      2.00000
    277      -1.1184      2.00000
    278      -1.1019      2.00000
    279      -1.0663      2.00000
    280      -1.0562      2.00000
    281      -1.0500      2.00000
    282      -1.0239      2.00000
    283      -0.8969      2.00000
    284      -0.8746      2.00000
    285      -0.8697      2.00000
    286      -0.8632      2.00000
    287      -0.7952      2.00000
    288      -0.7901      2.00000
    289      -0.7502      2.00000
    290      -0.7432      2.00000
    291      -0.7204      2.00000
    292      -0.6972      2.00000
    293      -0.6911      2.00000
    294      -0.6876      2.00000
    295      -0.6809      2.00000
    296      -0.6632      2.00000
    297      -0.6528      2.00000
    298      -0.6178      2.00000
    299      -0.5384      2.00000
    300      -0.5231      2.00000
    301      -0.5173      2.00000
    302      -0.5124      2.00000
    303      -0.5002      2.00000
    304      -0.4948      2.00000
    305      -0.4894      2.00000
    306      -0.4715      2.00000
    307      -0.4664      2.00000
    308      -0.4650      2.00000
    309      -0.4627      2.00000
    310      -0.4494      2.00000
    311      -0.4316      2.00000
    312      -0.4074      2.00000
    313      -0.4000      2.00000
    314      -0.3925      2.00000
    315      -0.3797      2.00000
    316      -0.3642      2.00000
    317      -0.3493      2.00000
    318      -0.3456      2.00000
    319      -0.3409      2.00000
    320      -0.3308      2.00000
    321      -0.3167      2.00000
    322      -0.2974      2.00000
    323      -0.2872      2.00000
    324      -0.2787      2.00000
    325      -0.2669      2.00000
    326      -0.2661      2.00000
    327      -0.2553      2.00000
    328      -0.2447      2.00000
    329      -0.0677      2.00000
    330      -0.0593      2.00000
    331       0.0063      2.00000
    332       0.0162      2.00000
    333       0.0369      2.00000
    334       0.0380      2.00000
    335       0.0450      2.00000
    336       0.0482      2.00000
    337       0.0543      2.00000
    338       0.0833      2.00000
    339       0.0976      2.00000
    340       0.1105      2.00000
    341       0.1205      2.00000
    342       0.1360      2.00000
    343       0.1390      2.00000
    344       0.1755      2.00000
    345       0.1808      2.00000
    346       0.1856      2.00000
    347       0.1907      2.00000
    348       0.1988      2.00000
    349       0.2027      2.00000
    350       0.2060      2.00000
    351       0.2305      2.00000
    352       0.2434      2.00000
    353       0.2557      2.00000
    354       0.2628      2.00000
    355       0.2708      2.00000
    356       0.2800      2.00000
    357       0.2938      2.00000
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    361       0.4091      2.00000
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    367       0.8741      2.00000
    368       0.9306      2.00000
    369       0.9351      2.00000
    370       0.9416      2.00000
    371       0.9571      2.00000
    372       0.9709      2.00000
    373       0.9761      2.00000
    374       0.9996      2.00000
    375       1.0018      2.00000
    376       1.0145      2.00000
    377       1.0324      2.00000
    378       1.0404      2.00000
    379       1.0643      2.00000
    380       1.1254      2.00000
    381       1.1427      2.00000
    382       1.1889      2.00000
    383       1.1948      2.00000
    384       1.2039      2.00000
    385       1.2336      2.00000
    386       1.2386      2.00000
    387       1.2440      2.00000
    388       1.2490      2.00000
    389       1.2549      2.00000
    390       1.2625      2.00000
    391       1.2680      2.00000
    392       1.2706      2.00000
    393       1.2821      2.00000
    394       1.2863      2.00000
    395       1.3013      2.00000
    396       1.3074      2.00000
    397       1.3206      2.00000
    398       1.3274      2.00000
    399       1.3537      2.00000
    400       1.3718      2.00000
    401       1.3783      2.00000
    402       1.4065      2.00000
    403       1.4115      2.00000
    404       1.4242      2.00000
    405       1.4272      2.00000
    406       1.4383      2.00000
    407       1.4610      2.00000
    408       1.4774      2.00000
    409       1.4857      2.00000
    410       1.5244      2.00000
    411       1.5356      2.00000
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    413       1.5728      2.00000
    414       1.5848      2.00000
    415       1.6328      2.00000
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    428       1.7457      2.00000
    429       1.7625      2.00000
    430       1.7848      2.00000
    431       1.8008      2.00000
    432       1.8065      2.00000
    433       7.1323      0.00000
    434       7.7436      0.00000
    435       7.7949      0.00000
    436       8.1713      0.00000
    437       8.4087      0.00000
    438       8.4500      0.00000
    439       8.4934      0.00000
    440       8.5046      0.00000
    441       8.5399      0.00000
    442       8.5513      0.00000
    443       8.5684      0.00000
    444       8.5840      0.00000
    445       8.5906      0.00000
    446       8.6171      0.00000
    447       8.6331      0.00000
    448       8.6630      0.00000
    449       8.6868      0.00000
    450       8.7014      0.00000
    451       8.7209      0.00000
    452       8.7306      0.00000
    453       8.7345      0.00000
    454       8.7396      0.00000
    455       8.7739      0.00000
    456       8.8221      0.00000
    457       8.8845      0.00000
    458       8.9316      0.00000
    459       8.9472      0.00000
    460       8.9599      0.00000
    461       9.0187      0.00000
    462       9.0260      0.00000
    463       9.0406      0.00000
    464       9.0437      0.00000
    465       9.0504      0.00000
    466       9.0722      0.00000
    467       9.0762      0.00000
    468       9.0845      0.00000
    469       9.0920      0.00000
    470       9.1204      0.00000
    471       9.1447      0.00000
    472       9.1555      0.00000
    473       9.1837      0.00000
    474       9.2003      0.00000
    475       9.2139      0.00000
    476       9.2337      0.00000
    477       9.2446      0.00000
    478       9.2485      0.00000
    479       9.2585      0.00000
    480       9.2608      0.00000
    481       9.2732      0.00000
    482       9.2782      0.00000
    483       9.2968      0.00000
    484       9.3037      0.00000
    485       9.3288      0.00000
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    488       9.3705      0.00000
    489       9.3877      0.00000
    490       9.4544      0.00000
    491       9.4693      0.00000
    492       9.4951      0.00000
    493       9.5025      0.00000
    494       9.5146      0.00000
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    500       9.5640      0.00000
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    506       9.6203      0.00000
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    509       9.6595      0.00000
    510       9.6707      0.00000
    511       9.6752      0.00000
    512       9.6801      0.00000
    513       9.6961      0.00000
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    515       9.7101      0.00000
    516       9.7250      0.00000
    517       9.7360      0.00000
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    519       9.7757      0.00000
    520       9.7949      0.00000
    521       9.8179      0.00000
    522       9.8723      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0511      2.00000
      2     -36.0438      2.00000
      3     -36.0322      2.00000
      4     -36.0242      2.00000
      5     -36.0031      2.00000
      6     -35.9936      2.00000
      7     -35.9911      2.00000
      8     -35.9760      2.00000
      9     -35.9597      2.00000
     10     -35.9563      2.00000
     11     -35.9340      2.00000
     12     -35.9235      2.00000
     13     -35.9218      2.00000
     14     -35.8604      2.00000
     15     -35.7854      2.00000
     16     -35.7703      2.00000
     17     -35.7603      2.00000
     18     -35.7423      2.00000
     19     -35.7366      2.00000
     20     -35.7352      2.00000
     21     -35.7333      2.00000
     22     -35.7292      2.00000
     23     -35.7259      2.00000
     24     -35.7249      2.00000
     25     -35.7240      2.00000
     26     -35.7235      2.00000
     27     -35.7213      2.00000
     28     -35.7189      2.00000
     29     -35.7070      2.00000
     30     -35.6847      2.00000
     31     -18.3434      2.00000
     32     -18.3065      2.00000
     33     -18.3046      2.00000
     34     -18.2939      2.00000
     35     -18.2862      2.00000
     36     -18.2765      2.00000
     37     -18.2719      2.00000
     38     -18.2530      2.00000
     39     -18.2312      2.00000
     40     -18.2231      2.00000
     41     -18.2169      2.00000
     42     -18.2057      2.00000
     43     -18.1670      2.00000
     44     -18.1615      2.00000
     45     -18.1320      2.00000
     46     -18.1249      2.00000
     47     -18.1169      2.00000
     48     -18.0285      2.00000
     49     -17.4207      2.00000
     50     -17.3994      2.00000
     51     -17.3728      2.00000
     52     -17.3638      2.00000
     53     -17.3489      2.00000
     54     -17.3462      2.00000
     55     -17.3123      2.00000
     56     -17.2514      2.00000
     57     -17.2402      2.00000
     58     -17.2287      2.00000
     59     -17.2216      2.00000
     60     -17.2205      2.00000
     61     -17.2153      2.00000
     62     -17.2026      2.00000
     63     -17.1936      2.00000
     64     -17.1886      2.00000
     65     -17.1721      2.00000
     66     -17.1661      2.00000
     67     -17.1552      2.00000
     68     -17.1508      2.00000
     69     -17.1436      2.00000
     70     -17.1357      2.00000
     71     -17.1276      2.00000
     72     -17.1224      2.00000
     73     -17.1185      2.00000
     74     -17.1129      2.00000
     75     -17.1013      2.00000
     76     -17.0956      2.00000
     77     -17.0851      2.00000
     78     -17.0726      2.00000
     79     -17.0603      2.00000
     80     -17.0504      2.00000
     81     -17.0490      2.00000
     82     -17.0465      2.00000
     83     -17.0431      2.00000
     84     -17.0368      2.00000
     85     -17.0284      2.00000
     86     -17.0189      2.00000
     87     -16.9998      2.00000
     88     -16.9972      2.00000
     89     -16.9897      2.00000
     90     -16.9828      2.00000
     91     -16.9770      2.00000
     92     -16.9647      2.00000
     93     -16.9531      2.00000
     94     -16.9402      2.00000
     95     -16.9338      2.00000
     96     -16.9285      2.00000
     97     -16.9148      2.00000
     98     -16.9063      2.00000
     99     -16.9013      2.00000
    100     -16.8949      2.00000
    101     -16.8924      2.00000
    102     -16.8894      2.00000
    103     -16.8793      2.00000
    104     -16.8784      2.00000
    105     -16.8698      2.00000
    106     -16.8669      2.00000
    107     -16.8599      2.00000
    108     -16.8570      2.00000
    109     -16.8508      2.00000
    110     -16.8433      2.00000
    111     -16.8407      2.00000
    112     -16.8369      2.00000
    113     -16.8328      2.00000
    114     -16.8242      2.00000
    115     -16.8149      2.00000
    116     -16.8086      2.00000
    117     -16.8024      2.00000
    118     -16.7947      2.00000
    119     -16.7934      2.00000
    120     -16.7818      2.00000
    121     -16.7775      2.00000
    122     -16.7577      2.00000
    123     -16.7409      2.00000
    124     -16.7297      2.00000
    125     -16.7210      2.00000
    126     -16.7062      2.00000
    127     -16.6954      2.00000
    128     -16.6730      2.00000
    129     -16.6593      2.00000
    130     -16.6506      2.00000
    131     -16.6416      2.00000
    132     -16.6363      2.00000
    133     -16.6253      2.00000
    134     -16.6205      2.00000
    135     -16.6166      2.00000
    136     -16.6119      2.00000
    137     -16.6014      2.00000
    138     -16.5981      2.00000
    139     -15.5230      2.00000
    140     -15.4883      2.00000
    141     -15.4405      2.00000
    142     -15.4285      2.00000
    143     -15.4269      2.00000
    144     -15.4209      2.00000
    145     -15.3943      2.00000
    146     -15.3862      2.00000
    147     -15.3800      2.00000
    148     -15.3557      2.00000
    149     -15.3477      2.00000
    150     -15.3470      2.00000
    151     -15.3381      2.00000
    152     -15.3320      2.00000
    153     -15.3184      2.00000
    154     -15.3153      2.00000
    155     -15.3075      2.00000
    156     -15.3006      2.00000
    157     -15.2757      2.00000
    158     -15.2620      2.00000
    159     -15.2553      2.00000
    160     -15.2482      2.00000
    161     -15.2234      2.00000
    162     -15.2179      2.00000
    163     -15.2124      2.00000
    164     -15.2074      2.00000
    165     -15.2054      2.00000
    166     -15.1914      2.00000
    167     -15.1858      2.00000
    168     -15.1803      2.00000
    169     -15.1739      2.00000
    170     -15.1622      2.00000
    171     -15.1425      2.00000
    172     -15.1288      2.00000
    173     -15.1191      2.00000
    174     -15.1110      2.00000
    175     -15.1054      2.00000
    176     -15.1005      2.00000
    177     -15.0883      2.00000
    178     -15.0820      2.00000
    179     -15.0756      2.00000
    180     -15.0724      2.00000
    181     -15.0695      2.00000
    182     -15.0580      2.00000
    183     -15.0562      2.00000
    184     -15.0480      2.00000
    185     -15.0446      2.00000
    186     -15.0411      2.00000
    187     -15.0333      2.00000
    188     -15.0100      2.00000
    189     -14.9983      2.00000
    190     -14.9754      2.00000
    191     -14.9505      2.00000
    192     -14.9084      2.00000
    193     -14.8901      2.00000
    194     -14.7771      2.00000
    195     -14.7454      2.00000
    196     -14.6541      2.00000
    197     -14.6494      2.00000
    198     -14.5282      2.00000
    199      -5.1985      2.00000
    200      -5.1307      2.00000
    201      -5.0894      2.00000
    202      -5.0788      2.00000
    203      -5.0220      2.00000
    204      -5.0048      2.00000
    205      -4.9958      2.00000
    206      -4.9457      2.00000
    207      -4.9326      2.00000
    208      -4.9215      2.00000
    209      -4.9157      2.00000
    210      -4.9044      2.00000
    211      -4.8516      2.00000
    212      -4.8472      2.00000
    213      -4.8234      2.00000
    214      -4.7975      2.00000
    215      -4.7894      2.00000
    216      -4.7402      2.00000
    217      -3.3210      2.00000
    218      -3.2610      2.00000
    219      -3.2374      2.00000
    220      -3.2155      2.00000
    221      -3.2005      2.00000
    222      -3.1900      2.00000
    223      -3.1473      2.00000
    224      -3.0153      2.00000
    225      -3.0029      2.00000
    226      -2.9893      2.00000
    227      -2.9708      2.00000
    228      -2.9665      2.00000
    229      -2.9531      2.00000
    230      -2.9276      2.00000
    231      -2.9038      2.00000
    232      -2.8807      2.00000
    233      -2.8714      2.00000
    234      -2.8645      2.00000
    235      -2.8608      2.00000
    236      -2.8477      2.00000
    237      -2.8402      2.00000
    238      -2.8324      2.00000
    239      -2.8119      2.00000
    240      -2.8044      2.00000
    241      -2.8010      2.00000
    242      -2.7934      2.00000
    243      -2.7330      2.00000
    244      -2.6768      2.00000
    245      -2.6631      2.00000
    246      -2.6500      2.00000
    247      -2.6341      2.00000
    248      -2.6334      2.00000
    249      -2.6226      2.00000
    250      -2.6083      2.00000
    251      -2.5943      2.00000
    252      -2.5820      2.00000
    253      -2.5649      2.00000
    254      -2.5414      2.00000
    255      -2.4914      2.00000
    256      -2.4760      2.00000
    257      -2.4642      2.00000
    258      -2.4580      2.00000
    259      -2.4479      2.00000
    260      -2.4392      2.00000
    261      -2.4343      2.00000
    262      -2.4194      2.00000
    263      -2.4081      2.00000
    264      -2.3893      2.00000
    265      -2.3658      2.00000
    266      -2.3547      2.00000
    267      -2.3428      2.00000
    268      -2.3371      2.00000
    269      -2.3286      2.00000
    270      -2.3170      2.00000
    271      -2.2620      2.00000
    272      -2.2557      2.00000
    273      -2.1979      2.00000
    274      -2.0733      2.00000
    275      -1.9647      2.00000
    276      -1.7755      2.00000
    277      -1.0592      2.00000
    278      -0.9968      2.00000
    279      -0.9915      2.00000
    280      -0.9847      2.00000
    281      -0.9739      2.00000
    282      -0.9576      2.00000
    283      -0.9566      2.00000
    284      -0.8526      2.00000
    285      -0.8399      2.00000
    286      -0.8297      2.00000
    287      -0.7980      2.00000
    288      -0.7963      2.00000
    289      -0.7884      2.00000
    290      -0.7795      2.00000
    291      -0.7578      2.00000
    292      -0.6732      2.00000
    293      -0.6661      2.00000
    294      -0.6219      2.00000
    295      -0.6195      2.00000
    296      -0.5933      2.00000
    297      -0.5856      2.00000
    298      -0.5736      2.00000
    299      -0.5697      2.00000
    300      -0.5591      2.00000
    301      -0.5503      2.00000
    302      -0.5433      2.00000
    303      -0.5341      2.00000
    304      -0.4928      2.00000
    305      -0.4836      2.00000
    306      -0.4803      2.00000
    307      -0.4777      2.00000
    308      -0.4711      2.00000
    309      -0.4636      2.00000
    310      -0.4581      2.00000
    311      -0.4449      2.00000
    312      -0.4265      2.00000
    313      -0.4185      2.00000
    314      -0.3993      2.00000
    315      -0.3938      2.00000
    316      -0.3578      2.00000
    317      -0.3502      2.00000
    318      -0.3334      2.00000
    319      -0.3258      2.00000
    320      -0.3201      2.00000
    321      -0.3113      2.00000
    322      -0.2888      2.00000
    323      -0.2802      2.00000
    324      -0.2574      2.00000
    325      -0.2507      2.00000
    326      -0.2446      2.00000
    327      -0.2152      2.00000
    328      -0.2038      2.00000
    329      -0.1860      2.00000
    330      -0.1531      2.00000
    331      -0.1077      2.00000
    332      -0.0912      2.00000
    333      -0.0614      2.00000
    334      -0.0522      2.00000
    335      -0.0383      2.00000
    336      -0.0352      2.00000
    337       0.0303      2.00000
    338       0.0421      2.00000
    339       0.0730      2.00000
    340       0.0969      2.00000
    341       0.1001      2.00000
    342       0.1035      2.00000
    343       0.1437      2.00000
    344       0.1525      2.00000
    345       0.1626      2.00000
    346       0.1685      2.00000
    347       0.1724      2.00000
    348       0.1800      2.00000
    349       0.2119      2.00000
    350       0.2184      2.00000
    351       0.2281      2.00000
    352       0.2322      2.00000
    353       0.2757      2.00000
    354       0.3053      2.00000
    355       0.3152      2.00000
    356       0.3236      2.00000
    357       0.3381      2.00000
    358       0.4229      2.00000
    359       0.4277      2.00000
    360       0.4469      2.00000
    361       0.4752      2.00000
    362       0.4837      2.00000
    363       0.5001      2.00000
    364       0.5105      2.00000
    365       0.5214      2.00000
    366       0.5638      2.00000
    367       0.8631      2.00000
    368       0.8988      2.00000
    369       0.9087      2.00000
    370       0.9212      2.00000
    371       0.9414      2.00000
    372       0.9670      2.00000
    373       1.0238      2.00000
    374       1.0478      2.00000
    375       1.0654      2.00000
    376       1.0857      2.00000
    377       1.0898      2.00000
    378       1.0999      2.00000
    379       1.1404      2.00000
    380       1.1578      2.00000
    381       1.1619      2.00000
    382       1.1754      2.00000
    383       1.1816      2.00000
    384       1.1965      2.00000
    385       1.2039      2.00000
    386       1.2142      2.00000
    387       1.2175      2.00000
    388       1.2361      2.00000
    389       1.2386      2.00000
    390       1.2458      2.00000
    391       1.2696      2.00000
    392       1.2819      2.00000
    393       1.2966      2.00000
    394       1.3008      2.00000
    395       1.3183      2.00000
    396       1.3250      2.00000
    397       1.3388      2.00000
    398       1.3442      2.00000
    399       1.3460      2.00000
    400       1.3511      2.00000
    401       1.3768      2.00000
    402       1.3993      2.00000
    403       1.4111      2.00000
    404       1.4237      2.00000
    405       1.4374      2.00000
    406       1.4411      2.00000
    407       1.4637      2.00000
    408       1.4715      2.00000
    409       1.4772      2.00000
    410       1.4964      2.00000
    411       1.5023      2.00000
    412       1.5149      2.00000
    413       1.5292      2.00000
    414       1.5408      2.00000
    415       1.5562      2.00000
    416       1.5630      2.00000
    417       1.5733      2.00000
    418       1.5765      2.00000
    419       1.5954      2.00000
    420       1.6009      2.00000
    421       1.6165      2.00000
    422       1.6286      2.00000
    423       1.6378      2.00000
    424       1.6666      2.00000
    425       1.6790      2.00000
    426       1.7346      2.00000
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    428       1.7720      2.00000
    429       1.7893      2.00000
    430       1.8003      2.00000
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    432       1.8217      2.00000
    433       7.6931      0.00000
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    436       8.2128      0.00000
    437       8.2630      0.00000
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    440       8.4435      0.00000
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    443       8.5110      0.00000
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    445       8.5718      0.00000
    446       8.6086      0.00000
    447       8.6200      0.00000
    448       8.6646      0.00000
    449       8.7228      0.00000
    450       8.7390      0.00000
    451       8.7744      0.00000
    452       8.7816      0.00000
    453       8.8083      0.00000
    454       8.8346      0.00000
    455       8.8594      0.00000
    456       8.8782      0.00000
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    480       9.2805      0.00000
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    496       9.4536      0.00000
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    522       9.8596      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0511      2.00000
      2     -36.0438      2.00000
      3     -36.0322      2.00000
      4     -36.0242      2.00000
      5     -36.0031      2.00000
      6     -35.9936      2.00000
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    417       1.5767      2.00000
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    419       1.5949      2.00000
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    421       1.6120      2.00000
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    423       1.6372      2.00000
    424       1.6520      2.00000
    425       1.6750      2.00000
    426       1.7307      2.00000
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    428       1.7732      2.00000
    429       1.7941      2.00000
    430       1.8024      2.00000
    431       1.8097      2.00000
    432       1.8211      2.00000
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    470       9.1331      0.00000
    471       9.1447      0.00000
    472       9.1545      0.00000
    473       9.1775      0.00000
    474       9.1853      0.00000
    475       9.2054      0.00000
    476       9.2340      0.00000
    477       9.2396      0.00000
    478       9.2514      0.00000
    479       9.2559      0.00000
    480       9.2783      0.00000
    481       9.3065      0.00000
    482       9.3239      0.00000
    483       9.3273      0.00000
    484       9.3365      0.00000
    485       9.3384      0.00000
    486       9.3509      0.00000
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    511       9.6767      0.00000
    512       9.6854      0.00000
    513       9.7151      0.00000
    514       9.7297      0.00000
    515       9.7353      0.00000
    516       9.7567      0.00000
    517       9.7619      0.00000
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    520       9.8190      0.00000
    521       9.8397      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.376  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.560   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.352
 -0.026   0.033  10.299  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.381  -0.100
  0.059  -0.075  -0.027   0.074  10.352   0.036  -0.100 -12.313
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.031   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.031  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16796.91237-16857.45835-15890.87008    28.25867    46.67497   -31.66117
  Hartree  5634.05846  5603.28992  6048.72835    13.53255    27.21914    -5.52976
  E(xc)   -4053.03067 -4053.28421 -4048.69631     0.10072     0.02466    -0.24672
  Local   -2091.98065 -2012.23122 -3347.77418   -40.10663   -73.57360    23.05646
  n-local -2179.80550 -2181.04698 -2195.73208    -0.16055     0.60918     1.02695
  augment  1163.47898  1164.40196  1164.62873    -0.03343    -0.10475     0.81267
  Kinetic 15117.76143 15134.10908 15065.04700    -0.91479    -1.06571    12.01414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.46921   -43.25868   -45.70746     0.67654    -0.21611    -0.52743
  in kB     -46.41886   -42.30150   -44.69610     0.66157    -0.21132    -0.51576
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.549E+01 0.102E+03   -.116E+03 0.282E+01 -.129E+03   0.190E+02 -.831E+01 0.264E+02   -.312E-03 -.283E-03 -.717E-03
   0.812E+02 -.307E+01 0.950E+02   -.977E+02 0.139E+02 -.122E+03   0.165E+02 -.108E+02 0.270E+02   0.255E-03 0.690E-03 -.367E-03
   0.931E+02 0.485E+01 0.107E+03   -.111E+03 0.424E+01 -.134E+03   0.179E+02 -.909E+01 0.268E+02   0.108E-03 0.305E-03 0.616E-04
   -.800E+02 0.434E+01 -.108E+03   0.982E+02 -.135E+02 0.134E+03   -.181E+02 0.916E+01 -.257E+02   0.483E-04 -.213E-03 0.418E-03
   -.858E+02 0.228E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   -.201E-03 -.557E-03 0.344E-03
   -.895E+02 -.153E+00 -.997E+02   0.107E+03 -.103E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   -.236E-03 0.377E-04 -.245E-04
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   0.398E+02 0.131E+02 0.535E+01   -.396E+02 -.118E+02 -.510E+01   -.182E+00 -.133E+01 -.247E+00   0.161E-03 -.103E-03 0.298E-03
   0.397E+02 0.110E+02 0.417E+01   -.396E+02 -.973E+01 -.401E+01   -.105E+00 -.131E+01 -.159E+00   -.210E-03 0.150E-03 -.390E-04
   0.322E+02 -.297E+02 0.439E+01   -.312E+02 0.301E+02 -.428E+01   -.103E+01 -.349E+00 -.104E+00   -.507E-03 -.134E-03 -.669E-04
   0.315E+02 -.268E+02 -.834E+01   -.301E+02 0.273E+02 0.829E+01   -.135E+01 -.497E+00 0.562E-01   0.137E-04 0.724E-04 -.698E-05
   0.305E+02 -.296E+02 0.509E+01   -.294E+02 0.302E+02 -.490E+01   -.110E+01 -.595E+00 -.192E+00   -.151E-03 0.782E-04 0.383E-03
   -.279E+02 0.318E+02 -.262E+01   0.268E+02 -.325E+02 0.276E+01   0.109E+01 0.704E+00 -.146E+00   -.461E-04 -.195E-03 -.691E-03
   -.300E+02 0.271E+02 0.422E+01   0.288E+02 -.276E+02 -.409E+01   0.123E+01 0.509E+00 -.129E+00   -.776E-04 0.469E-04 0.165E-03
   -.309E+02 0.286E+02 0.301E+01   0.297E+02 -.291E+02 -.292E+01   0.123E+01 0.558E+00 -.933E-01   -.382E-03 0.274E-03 -.178E-03
   0.359E+02 0.503E+00 -.483E+02   -.416E+02 -.104E+01 0.535E+02   0.570E+01 0.538E+00 -.514E+01   -.661E-04 -.101E-04 -.373E-04
   0.513E+00 0.257E+00 -.710E+02   -.578E+00 -.289E+00 0.789E+02   0.633E-01 0.330E-01 -.789E+01   0.226E-05 0.604E-05 0.147E-03
   0.886E+00 0.328E-01 -.753E+02   -.985E+00 -.294E-01 0.832E+02   0.980E-01 -.391E-02 -.786E+01   0.715E-05 0.959E-05 -.189E-03
   0.241E+01 0.225E+00 -.723E+02   -.281E+01 -.281E+00 0.801E+02   0.404E+00 0.553E-01 -.779E+01   0.263E-04 0.613E-06 -.930E-04
   -.995E+01 -.117E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.119E+01 -.123E+00 0.763E+01   0.404E-04 -.395E-05 -.135E-04
   0.268E+00 0.120E+00 -.748E+02   -.304E+00 -.132E+00 0.827E+02   0.317E-01 0.121E-01 -.786E+01   -.295E-05 0.144E-05 0.108E-03
 -----------------------------------------------------------------------------------------------
   0.158E+02 0.712E-01 -.900E+02   0.210E-12 0.726E-12 0.256E-12   -.158E+02 -.795E-01 0.900E+02   -.411E-02 -.362E-03 -.143E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75640      0.63308      0.49519        -0.000826     -0.001809     -0.001673
      2.90906      0.73478      7.34835        -0.002862      0.000994     -0.002044
      2.82338      0.66626     14.28235        -0.000895      0.001799     -0.000746
      2.06460      7.63568      6.32389         0.010541      0.002688      0.008290
      1.86096      7.53479     13.32569         0.002835     -0.004144     -0.003315
      1.90672      7.56140     20.21400         0.002160      0.001227      0.005160
      7.53883      2.14427      0.44210         0.001146     -0.001701     -0.002704
      7.46152      2.21421      7.30710         0.000357      0.001409     -0.002479
      7.53819      2.13665     14.26576         0.000523     -0.000470     -0.001946
     -2.70107      6.10409      6.42197        -0.000983      0.000844      0.005632
     -2.64825      6.06888     13.33858        -0.001161      0.000959      0.000641
     -2.69592      6.10795     20.22866         0.001758      0.000188      0.002701
      3.95628      5.44558      0.41900         0.004312     -0.003440      0.009037
      3.96053      5.33101      7.29808        -0.000235      0.001792     -0.003757
      3.95449      5.45297     14.25861         0.001265      0.000089     -0.004663
      0.83596      2.88665      6.43019         0.000185      0.000180     -0.000839
      0.83117      2.94837     13.35041        -0.002997     -0.003767      0.007163
      0.81396      2.87400     20.23681         0.000194      0.000651      0.000548
      1.82314      7.52735      3.83389         0.001058     -0.000501     -0.007093
      1.94936      7.59402     10.82513         0.002129     -0.005620     -0.003057
      1.90605      7.57319     17.71192         0.001207      0.000256     -0.004241
      2.95297      0.73111      2.99519        -0.002704     -0.000731      0.009146
      2.90325      0.71597      9.85340        -0.002520      0.001640      0.004079
      2.92072      0.72529     16.78342         0.000276      0.002448     -0.000332
     -2.81305      6.21470      3.92547         0.002981     -0.000945     -0.002555
     -2.80162      6.19271     10.84626        -0.002080      0.000885     -0.004944
     -2.76641      6.17090     17.72695        -0.002318      0.004822     -0.007017
      7.46338      2.14860      2.94109         0.002342     -0.003512      0.005236
      7.60469      2.07028      9.80715         0.002003      0.003421     -0.001295
      7.49186      2.13131     16.76834        -0.000265      0.000705     -0.000673
      0.85315      2.76476      3.93151         0.003065      0.001561      0.002404
      0.84540      2.74118     10.85973        -0.001792     -0.003910     -0.008943
      0.83840      2.78294     17.73583        -0.000592     -0.001889      0.000002
      3.94960      5.35921      2.91681         0.000723     -0.000927     -0.006052
      3.93982      5.55486      9.79187        -0.004001     -0.000459     -0.000922
      3.95181      5.41711     16.76158         0.001351      0.001918      0.002616
     -0.83808      4.03275      1.72066         0.002750      0.002536      0.002882
     -0.84221      4.04046      8.61411        -0.007565     -0.005753      0.003082
     -0.84602      4.03266     15.53481         0.001208      0.000190     -0.000776
      5.63963      4.24190      5.12701        -0.003097     -0.003018     -0.000695
      5.62044      4.24460     12.05127        -0.002456     -0.004341     -0.001556
      5.63058      4.24235     18.95237        -0.003159     -0.003461     -0.000995
      1.71438      5.50527      1.66062        -0.002804      0.001278      0.002133
      1.71533      5.54304      8.54350         0.002809      0.000081     -0.001116
      1.71362      5.51497     15.50596         0.001459      0.000949     -0.001784
      3.08869      2.79206      5.17593        -0.000154      0.001574      0.001400
      3.07455      2.74307     12.10054         0.005176     -0.002067     -0.000067
      3.06492      2.73456     18.99618         0.005547     -0.002347      0.001259
     -0.86017      6.98949      1.71193         0.001706      0.002490     -0.001381
     -0.87484      6.99006      8.59717         0.001891     -0.006597     -0.000373
     -0.84948      6.99162     15.52347        -0.000522     -0.003673     -0.000282
      5.67486      1.29313      5.11832         0.001054      0.007603     -0.000144
      5.65712      1.28118     12.07135        -0.000120      0.010300     -0.002280
      5.64481      1.28127     18.96865         0.001043      0.000308     -0.000468
      5.00373      1.03563      1.59425         0.003461     -0.002985     -0.000774
      5.06596      1.00600      8.60480         0.004841      0.001350     -0.003778
      5.02498      1.03432     15.46390         0.004927      0.005578     -0.000296
     -0.21848      7.26676      5.25729        -0.003885      0.000737      0.003903
     -0.25147      7.24985     12.00881        -0.003762     -0.005255      0.003332
     -0.24954      7.24479     18.96918        -0.002515      0.000265      0.001395
      6.15214      3.85580      1.66464        -0.003937      0.001499      0.001664
      6.15438      3.82613      8.70824         0.001836      0.002572      0.000666
      6.14983      3.83277     15.50793         0.000706     -0.000060      0.002707
     -1.36097      4.48774      5.05722         0.003720     -0.004696     -0.000782
     -1.37091      4.42414     11.95224         0.002143     -0.000712     -0.000926
     -1.36640      4.44066     18.91525         0.004764     -0.001497     -0.001690
      3.14815      3.37950      1.62175         0.006756      0.000394      0.000953
      3.15413      3.41713      8.69091        -0.004209     -0.001931      0.001677
      3.16714      3.40252     15.49259        -0.000370     -0.002486      0.000197
      1.60047      4.86993      5.10725         0.000807      0.002479      0.002608
      1.64362      4.86898     11.96896         0.000315      0.005781      0.000067
      1.62336      4.85782     18.93684        -0.001904      0.002792     -0.002349
      4.75112      8.26777      1.96741         0.000312     -0.000645     -0.002645
      0.05403      0.00165      8.32770        -0.004209     -0.000519     -0.001602
      0.00411     -0.00051     15.73346        -0.001668     -0.000097      0.000240
      4.67824      8.26469      5.27940        -0.003579      0.000502      0.006004
      0.00750      0.00173     12.43278        -0.000092      0.000583      0.004006
      4.77382      8.27119     19.19362         0.002364     -0.000694      0.000212
      1.17597      2.06048      1.69536         0.000540      0.000743     -0.001381
      1.20302      2.06194      8.63986         0.000281     -0.002708     -0.000028
      1.20331      2.07842     15.50896        -0.000612     -0.001321      0.000423
      3.61056      6.05725      5.07825         0.001635     -0.003269     -0.000229
      3.60404      6.22979     12.03915        -0.000345      0.001357      0.001071
      3.57750      6.19879     18.94286         0.000195      0.000801     -0.001838
      7.14714      0.01168      1.66561        -0.001505     -0.000108     -0.001219
      2.45681      8.26362      8.61022        -0.004385     -0.001329      0.000231
      2.37930      8.27161     15.49645        -0.000502     -0.001046      0.003391
      2.34693      0.00786      5.17998         0.000768     -0.000070     -0.001261
     -2.40817      8.27165     12.05618        -0.000374      0.001868      0.000018
      2.39111      0.00391     18.96742         0.001550     -0.001085      0.003179
     -3.58779      6.22119      1.67517        -0.000359      0.000633     -0.000563
     -3.58040      6.20409      8.62584        -0.001205      0.000886     -0.003105
     -3.56968      6.19591     15.49974        -0.000553      0.001156      0.001063
     -1.20708      2.15800      5.10617        -0.000242      0.000963     -0.001368
     -1.16923      2.04787     12.04958         0.000076      0.000306      0.002961
     -1.19579      2.07643     18.95402         0.002189     -0.001356     -0.000001
     -0.03527      5.48067      6.87802        -0.001130     -0.000741     -0.003239
     -0.00497      5.49856     13.77372        -0.002699     -0.001041      0.001221
     -0.01569      5.49642     20.69644         0.002319     -0.001567     -0.001766
      4.81101      2.76635      6.88220        -0.000137     -0.001041     -0.002026
      4.79832      2.77514     13.77463         0.000823      0.000784      0.000263
      4.80379      2.78614     20.66239         0.000098      0.002618     -0.001011
      4.76670      2.72945      3.40334        -0.000725     -0.004678     -0.002009
      4.75837      2.71017     10.36292        -0.001052     -0.000509      0.001288
      4.76699      2.74155     17.23903         0.000041     -0.000294      0.002576
      0.05116      5.59170      3.39903         0.001263     -0.000478      0.000107
      0.02541      5.54159     10.29168        -0.001064      0.002348      0.001627
      0.01781      5.53131     17.21754         0.002770      0.000315      0.002363
      3.65833      0.24645      1.69796         0.004327      0.004305     -0.003215
      3.69606      0.25367      8.59787        -0.004078      0.001706      0.000851
      3.67485      0.24797     15.51199        -0.003659     -0.003741     -0.000463
      1.13733      8.03498      5.13482        -0.008214     -0.002328     -0.003121
      1.10665      8.01948     12.06019         0.000297      0.003289     -0.000693
      1.10576      8.02211     18.96761         0.000214     -0.002516     -0.000823
      7.50103      3.06967      1.69115         0.004689      0.003143      0.000997
      7.51089      3.05635      8.61113         0.000282     -0.000486      0.002289
      7.50526      3.05430     15.52006        -0.001098      0.002001      0.000219
     -2.72828      5.24122      5.13177         0.002434      0.009085     -0.001015
     -2.71763      5.20999     12.04692         0.002259     -0.000221      0.002152
     -2.71984      5.22102     18.95479        -0.000681     -0.002150      0.001843
      3.15539      4.94006      1.65019        -0.004969      0.000348     -0.000712
      3.15996      4.97485      8.58114         0.003192      0.002006      0.000667
      3.16215      4.96567     15.50391        -0.001915      0.001050     -0.000353
      1.62812      3.30696      5.16312        -0.001042     -0.006148     -0.002719
      1.63267      3.31087     12.07092        -0.001188     -0.000058     -0.002116
      1.61913      3.29561     18.97752        -0.000484      0.001918      0.003333
      3.95092      8.19590      5.93751        -0.004041     -0.000403     -0.002239
     -0.00077     -0.00245     13.41101        -0.001473      0.000552      0.000235
      4.76116      8.27157     20.17174        -0.000724     -0.000438      0.003446
      4.69913      8.26064      2.94808         0.000833     -0.000414      0.000031
      0.20352      0.01719      7.35716        -0.006620      0.001462     -0.005136
     -4.77630      8.27031     16.71188        -0.003771      0.000241      0.000815
 -----------------------------------------------------------------------------------
    total drift:                                0.007722     -0.008662      0.005021


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61436422 eV

  energy  without entropy=     -934.61436422  energy(sigma->0) =     -934.61436422
 
 d Force = 0.5620570E-05[-0.629E-06, 0.119E-04]  d Energy = 0.5732130E-05-0.112E-06
 d Force = 0.1145672E+00[ 0.114E+00, 0.115E+00]  d Ewald  = 0.1145683E+00-0.110E-05


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.46921      0.67654     -0.52743
      0.67654    -43.25868     -0.21611
     -0.52743     -0.21611    -45.70746
  FORCES: max atom, RMS     0.013676    0.004857
  FORCE total and by dimension    0.055801    0.010541
  Stress total and by dimension   78.837660   47.469206


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


    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   :      61354.26 KBytes
  max/ min on nodes  :       5747.18       4788.94

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.76: real time    7.80


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.03: real time    0.03
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.80: real time    1.80
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.88: real time    1.89

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.1847463E-04  (-0.8074446E-03)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8616102 magnetization 

 Broyden mixing:
  rms(total) = 0.33702E-02    rms(broyden)= 0.33634E-02
  rms(prec ) = 0.33956E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.08691001
  -Hartree energ DENC   =    -17285.88629907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62272170
  PAW double counting   =    101763.42884233  -101759.70181984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.63832078
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61438326 eV

  energy without entropy =     -934.61438326  energy(sigma->0) =     -934.61438326


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




----------------------------------------- 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    0.73: 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) :-0.1868315E-04  (-0.2283916E-04)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8617515 magnetization 

 Broyden mixing:
  rms(total) = 0.97583E-03    rms(broyden)= 0.97305E-03
  rms(prec ) = 0.10212E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0894
  1.0894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.08691001
  -Hartree energ DENC   =    -17285.82574214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61852788
  PAW double counting   =    101757.39572607  -101753.66841645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.69498969
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61440195 eV

  energy without entropy =     -934.61440195  energy(sigma->0) =     -934.61440195


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




----------------------------------------- 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    0.70: 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    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.25

 eigenvalue-minimisations  :  3825
 total energy-change (2. order) : 0.2555011E-05  (-0.7002445E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8616350 magnetization 

 Broyden mixing:
  rms(total) = 0.53721E-03    rms(broyden)= 0.53676E-03
  rms(prec ) = 0.56269E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6069
  1.0173  2.1965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.08691001
  -Hartree energ DENC   =    -17285.81965307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61845057
  PAW double counting   =    101755.98154177  -101752.25297965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.70225139
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61439939 eV

  energy without entropy =     -934.61439939  energy(sigma->0) =     -934.61439939


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




----------------------------------------- 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    0.61: real time    0.61
    ORTHCH:  cpu time    0.12: real time    0.12
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5355541E-06  (-0.4133007E-06)
 number of electron     864.0000118 magnetization 
 augmentation part      122.8616350 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3158.96111844
  Ewald energy   TEWEN  =    -49545.08691001
  -Hartree energ DENC   =    -17285.81696425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61860505
  PAW double counting   =    101754.34309472  -101750.61276978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.70685698
  atomic energy  EATOM  =     67142.68628395
  ---------------------------------------------------
  free energy    TOTEN  =      -934.61439886 eV

  energy without entropy =     -934.61439886  energy(sigma->0) =     -934.61439886


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




 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 -71.4917       2 -71.4882       3 -71.4734       4 -71.5849       5 -71.4677
       6 -71.4739       7 -71.5191       8 -71.4743       9 -71.4838      10 -71.5405
      11 -71.4577      12 -71.4681      13 -71.5332      14 -71.4805      15 -71.4837
      16 -71.5217      17 -71.4796      18 -71.4653      19 -71.5006      20 -71.5108
      21 -71.5107      22 -71.4806      23 -71.4987      24 -71.4583      25 -71.5723
      26 -71.5009      27 -71.4943      28 -71.5071      29 -71.5070      30 -71.4646
      31 -71.5441      32 -71.5038      33 -71.4848      34 -71.5404      35 -71.4789
      36 -71.4560      37 -71.7135      38 -71.7442      39 -71.6911      40 -71.7841
      41 -71.7186      42 -71.7227      43 -71.7347      44 -71.7386      45 -71.6914
      46 -71.7497      47 -71.7323      48 -71.7186      49 -71.7320      50 -71.7321
      51 -71.6901      52 -71.6872      53 -71.7438      54 -71.7239      55 -71.7104
      56 -71.7043      57 -71.6860      58 -71.6902      59 -71.6998      60 -71.7029
      61 -71.7046      62 -71.7028      63 -71.6883      64 -71.8147      65 -71.6868
      66 -71.7015      67 -71.7028      68 -71.6964      69 -71.6862      70 -71.7746
      71 -71.7006      72 -71.6950      73 -71.1010      74 -71.0151      75 -71.1894
      76 -71.2662      77 -71.0818      78 -71.1981      79 -44.6193      80 -44.5817
      81 -44.5991      82 -44.7313      83 -44.6122      84 -44.5932      85 -44.5982
      86 -44.6649      87 -44.6090      88 -44.8460      89 -44.6021      90 -44.6125
      91 -44.6377      92 -44.5580      93 -44.6009      94 -44.6378      95 -44.6065
      96 -44.5954      97 -44.8602      98 -44.9363      99 -44.9115     100 -44.9395
     101 -44.8023     102 -44.7990     103 -44.9232     104 -44.8734     105 -44.8884
     106 -44.8417     107 -44.8639     108 -44.8148     109 -86.5539     110 -86.5544
     111 -86.5236     112 -86.5723     113 -86.5500     114 -86.5488     115 -86.5538
     116 -86.5543     117 -86.5280     118 -86.6202     119 -86.5388     120 -86.5423
     121 -86.5697     122 -86.5476     123 -86.5253     124 -86.5891     125 -86.5485
     126 -86.5397     127 -36.0971     128 -35.7481     129 -35.9355     130 -35.6673
     131 -35.6319     132 -35.9142
 
 
 
 E-fermi :   2.0587     XC(G=0): -10.0058     alpha+bet :-11.5698


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.0506      2.00000
      2     -36.0439      2.00000
      3     -36.0317      2.00000
      4     -36.0245      2.00000
      5     -36.0029      2.00000
      6     -35.9934      2.00000
      7     -35.9909      2.00000
      8     -35.9759      2.00000
      9     -35.9599      2.00000
     10     -35.9562      2.00000
     11     -35.9341      2.00000
     12     -35.9233      2.00000
     13     -35.9217      2.00000
     14     -35.8602      2.00000
     15     -35.7846      2.00000
     16     -35.7699      2.00000
     17     -35.7602      2.00000
     18     -35.7425      2.00000
     19     -35.7364      2.00000
     20     -35.7350      2.00000
     21     -35.7331      2.00000
     22     -35.7292      2.00000
     23     -35.7258      2.00000
     24     -35.7248      2.00000
     25     -35.7240      2.00000
     26     -35.7232      2.00000
     27     -35.7212      2.00000
     28     -35.7190      2.00000
     29     -35.7070      2.00000
     30     -35.6847      2.00000
     31     -18.3433      2.00000
     32     -18.3089      2.00000
     33     -18.3047      2.00000
     34     -18.2966      2.00000
     35     -18.2705      2.00000
     36     -18.2604      2.00000
     37     -18.2534      2.00000
     38     -18.2508      2.00000
     39     -18.2429      2.00000
     40     -18.2254      2.00000
     41     -18.2191      2.00000
     42     -18.1783      2.00000
     43     -18.1686      2.00000
     44     -18.1591      2.00000
     45     -18.1552      2.00000
     46     -18.1427      2.00000
     47     -18.0728      2.00000
     48     -18.0649      2.00000
     49     -17.5666      2.00000
     50     -17.4494      2.00000
     51     -17.4478      2.00000
     52     -17.3329      2.00000
     53     -17.2925      2.00000
     54     -17.2713      2.00000
     55     -17.2568      2.00000
     56     -17.2520      2.00000
     57     -17.2391      2.00000
     58     -17.2330      2.00000
     59     -17.2250      2.00000
     60     -17.2246      2.00000
     61     -17.2186      2.00000
     62     -17.2022      2.00000
     63     -17.1922      2.00000
     64     -17.1838      2.00000
     65     -17.1819      2.00000
     66     -17.1625      2.00000
     67     -17.1593      2.00000
     68     -17.1522      2.00000
     69     -17.1306      2.00000
     70     -17.1244      2.00000
     71     -17.1155      2.00000
     72     -17.1103      2.00000
     73     -17.0981      2.00000
     74     -17.0906      2.00000
     75     -17.0838      2.00000
     76     -17.0800      2.00000
     77     -17.0759      2.00000
     78     -17.0736      2.00000
     79     -17.0668      2.00000
     80     -17.0562      2.00000
     81     -17.0556      2.00000
     82     -17.0512      2.00000
     83     -17.0437      2.00000
     84     -17.0399      2.00000
     85     -17.0365      2.00000
     86     -17.0324      2.00000
     87     -17.0248      2.00000
     88     -17.0050      2.00000
     89     -16.9968      2.00000
     90     -16.9847      2.00000
     91     -16.9764      2.00000
     92     -16.9646      2.00000
     93     -16.9607      2.00000
     94     -16.9544      2.00000
     95     -16.9366      2.00000
     96     -16.9149      2.00000
     97     -16.9004      2.00000
     98     -16.8971      2.00000
     99     -16.8945      2.00000
    100     -16.8909      2.00000
    101     -16.8870      2.00000
    102     -16.8844      2.00000
    103     -16.8785      2.00000
    104     -16.8753      2.00000
    105     -16.8705      2.00000
    106     -16.8694      2.00000
    107     -16.8645      2.00000
    108     -16.8592      2.00000
    109     -16.8556      2.00000
    110     -16.8526      2.00000
    111     -16.8467      2.00000
    112     -16.8382      2.00000
    113     -16.8354      2.00000
    114     -16.8328      2.00000
    115     -16.8233      2.00000
    116     -16.8088      2.00000
    117     -16.8014      2.00000
    118     -16.7970      2.00000
    119     -16.7920      2.00000
    120     -16.7835      2.00000
    121     -16.7742      2.00000
    122     -16.7440      2.00000
    123     -16.7313      2.00000
    124     -16.7061      2.00000
    125     -16.6958      2.00000
    126     -16.6920      2.00000
    127     -16.6867      2.00000
    128     -16.6835      2.00000
    129     -16.6829      2.00000
    130     -16.6746      2.00000
    131     -16.6435      2.00000
    132     -16.6413      2.00000
    133     -16.6369      2.00000
    134     -16.6272      2.00000
    135     -16.6104      2.00000
    136     -16.6026      2.00000
    137     -16.5976      2.00000
    138     -16.5958      2.00000
    139     -15.5909      2.00000
    140     -15.4568      2.00000
    141     -15.4448      2.00000
    142     -15.4397      2.00000
    143     -15.4241      2.00000
    144     -15.3940      2.00000
    145     -15.3840      2.00000
    146     -15.3823      2.00000
    147     -15.3763      2.00000
    148     -15.3725      2.00000
    149     -15.3631      2.00000
    150     -15.3465      2.00000
    151     -15.3261      2.00000
    152     -15.3233      2.00000
    153     -15.3134      2.00000
    154     -15.3061      2.00000
    155     -15.2779      2.00000
    156     -15.2548      2.00000
    157     -15.2446      2.00000
    158     -15.2334      2.00000
    159     -15.2308      2.00000
    160     -15.2257      2.00000
    161     -15.2073      2.00000
    162     -15.2064      2.00000
    163     -15.2021      2.00000
    164     -15.1973      2.00000
    165     -15.1895      2.00000
    166     -15.1860      2.00000
    167     -15.1852      2.00000
    168     -15.1748      2.00000
    169     -15.1718      2.00000
    170     -15.1695      2.00000
    171     -15.1645      2.00000
    172     -15.1565      2.00000
    173     -15.1448      2.00000
    174     -15.1425      2.00000
    175     -15.1303      2.00000
    176     -15.1020      2.00000
    177     -15.0974      2.00000
    178     -15.0921      2.00000
    179     -15.0889      2.00000
    180     -15.0853      2.00000
    181     -15.0812      2.00000
    182     -15.0576      2.00000
    183     -15.0549      2.00000
    184     -15.0496      2.00000
    185     -15.0427      2.00000
    186     -15.0375      2.00000
    187     -15.0326      2.00000
    188     -15.0146      2.00000
    189     -15.0095      2.00000
    190     -14.9561      2.00000
    191     -14.9490      2.00000
    192     -14.9348      2.00000
    193     -14.9067      2.00000
    194     -14.8001      2.00000
    195     -14.7479      2.00000
    196     -14.6563      2.00000
    197     -14.6501      2.00000
    198     -14.5328      2.00000
    199      -5.3333      2.00000
    200      -5.1882      2.00000
    201      -5.1788      2.00000
    202      -5.0074      2.00000
    203      -5.0049      2.00000
    204      -4.9393      2.00000
    205      -4.9313      2.00000
    206      -4.9229      2.00000
    207      -4.9121      2.00000
    208      -4.9053      2.00000
    209      -4.8962      2.00000
    210      -4.8591      2.00000
    211      -4.8484      2.00000
    212      -4.8297      2.00000
    213      -4.8290      2.00000
    214      -4.8261      2.00000
    215      -4.8124      2.00000
    216      -4.8086      2.00000
    217      -3.2053      2.00000
    218      -3.1364      2.00000
    219      -3.0856      2.00000
    220      -3.0739      2.00000
    221      -3.0372      2.00000
    222      -3.0270      2.00000
    223      -3.0252      2.00000
    224      -3.0191      2.00000
    225      -3.0104      2.00000
    226      -2.9969      2.00000
    227      -2.9925      2.00000
    228      -2.9872      2.00000
    229      -2.9819      2.00000
    230      -2.9770      2.00000
    231      -2.9604      2.00000
    232      -2.9339      2.00000
    233      -2.9285      2.00000
    234      -2.9254      2.00000
    235      -2.8698      2.00000
    236      -2.8598      2.00000
    237      -2.7990      2.00000
    238      -2.7857      2.00000
    239      -2.7767      2.00000
    240      -2.7563      2.00000
    241      -2.7502      2.00000
    242      -2.7250      2.00000
    243      -2.7015      2.00000
    244      -2.6575      2.00000
    245      -2.6545      2.00000
    246      -2.6430      2.00000
    247      -2.6401      2.00000
    248      -2.6274      2.00000
    249      -2.6064      2.00000
    250      -2.6016      2.00000
    251      -2.5759      2.00000
    252      -2.5673      2.00000
    253      -2.5556      2.00000
    254      -2.5500      2.00000
    255      -2.5444      2.00000
    256      -2.5441      2.00000
    257      -2.4980      2.00000
    258      -2.4816      2.00000
    259      -2.4793      2.00000
    260      -2.4721      2.00000
    261      -2.4635      2.00000
    262      -2.4581      2.00000
    263      -2.4397      2.00000
    264      -2.4360      2.00000
    265      -2.4338      2.00000
    266      -2.4217      2.00000
    267      -2.4078      2.00000
    268      -2.4066      2.00000
    269      -2.3824      2.00000
    270      -2.3572      2.00000
    271      -2.3398      2.00000
    272      -2.2977      2.00000
    273      -2.2722      2.00000
    274      -2.0910      2.00000
    275      -2.0035      2.00000
    276      -1.7877      2.00000
    277      -1.1183      2.00000
    278      -1.1017      2.00000
    279      -1.0664      2.00000
    280      -1.0561      2.00000
    281      -1.0500      2.00000
    282      -1.0238      2.00000
    283      -0.8968      2.00000
    284      -0.8746      2.00000
    285      -0.8696      2.00000
    286      -0.8631      2.00000
    287      -0.7951      2.00000
    288      -0.7900      2.00000
    289      -0.7501      2.00000
    290      -0.7432      2.00000
    291      -0.7204      2.00000
    292      -0.6971      2.00000
    293      -0.6911      2.00000
    294      -0.6876      2.00000
    295      -0.6808      2.00000
    296      -0.6631      2.00000
    297      -0.6527      2.00000
    298      -0.6177      2.00000
    299      -0.5383      2.00000
    300      -0.5230      2.00000
    301      -0.5172      2.00000
    302      -0.5123      2.00000
    303      -0.5002      2.00000
    304      -0.4948      2.00000
    305      -0.4893      2.00000
    306      -0.4714      2.00000
    307      -0.4663      2.00000
    308      -0.4649      2.00000
    309      -0.4626      2.00000
    310      -0.4493      2.00000
    311      -0.4315      2.00000
    312      -0.4074      2.00000
    313      -0.3999      2.00000
    314      -0.3924      2.00000
    315      -0.3796      2.00000
    316      -0.3641      2.00000
    317      -0.3492      2.00000
    318      -0.3455      2.00000
    319      -0.3408      2.00000
    320      -0.3307      2.00000
    321      -0.3166      2.00000
    322      -0.2974      2.00000
    323      -0.2871      2.00000
    324      -0.2786      2.00000
    325      -0.2668      2.00000
    326      -0.2660      2.00000
    327      -0.2553      2.00000
    328      -0.2446      2.00000
    329      -0.0676      2.00000
    330      -0.0593      2.00000
    331       0.0064      2.00000
    332       0.0163      2.00000
    333       0.0370      2.00000
    334       0.0381      2.00000
    335       0.0451      2.00000
    336       0.0482      2.00000
    337       0.0542      2.00000
    338       0.0834      2.00000
    339       0.0976      2.00000
    340       0.1106      2.00000
    341       0.1204      2.00000
    342       0.1361      2.00000
    343       0.1390      2.00000
    344       0.1755      2.00000
    345       0.1809      2.00000
    346       0.1857      2.00000
    347       0.1908      2.00000
    348       0.1988      2.00000
    349       0.2027      2.00000
    350       0.2061      2.00000
    351       0.2305      2.00000
    352       0.2435      2.00000
    353       0.2557      2.00000
    354       0.2629      2.00000
    355       0.2708      2.00000
    356       0.2800      2.00000
    357       0.2939      2.00000
    358       0.2959      2.00000
    359       0.3797      2.00000
    360       0.3957      2.00000
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    364       0.4558      2.00000
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    368       0.9307      2.00000
    369       0.9352      2.00000
    370       0.9416      2.00000
    371       0.9572      2.00000
    372       0.9709      2.00000
    373       0.9762      2.00000
    374       0.9997      2.00000
    375       1.0019      2.00000
    376       1.0146      2.00000
    377       1.0325      2.00000
    378       1.0405      2.00000
    379       1.0642      2.00000
    380       1.1253      2.00000
    381       1.1426      2.00000
    382       1.1887      2.00000
    383       1.1948      2.00000
    384       1.2038      2.00000
    385       1.2336      2.00000
    386       1.2387      2.00000
    387       1.2440      2.00000
    388       1.2490      2.00000
    389       1.2548      2.00000
    390       1.2624      2.00000
    391       1.2679      2.00000
    392       1.2706      2.00000
    393       1.2820      2.00000
    394       1.2863      2.00000
    395       1.3013      2.00000
    396       1.3073      2.00000
    397       1.3205      2.00000
    398       1.3273      2.00000
    399       1.3537      2.00000
    400       1.3717      2.00000
    401       1.3782      2.00000
    402       1.4065      2.00000
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    404       1.4241      2.00000
    405       1.4272      2.00000
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    411       1.5356      2.00000
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    432       1.8065      2.00000
    433       7.1323      0.00000
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    437       8.4088      0.00000
    438       8.4500      0.00000
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    440       8.5046      0.00000
    441       8.5399      0.00000
    442       8.5514      0.00000
    443       8.5684      0.00000
    444       8.5840      0.00000
    445       8.5906      0.00000
    446       8.6172      0.00000
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    458       8.9316      0.00000
    459       8.9473      0.00000
    460       8.9600      0.00000
    461       9.0187      0.00000
    462       9.0260      0.00000
    463       9.0406      0.00000
    464       9.0437      0.00000
    465       9.0504      0.00000
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    468       9.0846      0.00000
    469       9.0920      0.00000
    470       9.1204      0.00000
    471       9.1448      0.00000
    472       9.1555      0.00000
    473       9.1838      0.00000
    474       9.2004      0.00000
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    477       9.2446      0.00000
    478       9.2485      0.00000
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    480       9.2609      0.00000
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    488       9.3705      0.00000
    489       9.3877      0.00000
    490       9.4545      0.00000
    491       9.4693      0.00000
    492       9.4951      0.00000
    493       9.5025      0.00000
    494       9.5147      0.00000
    495       9.5278      0.00000
    496       9.5353      0.00000
    497       9.5421      0.00000
    498       9.5473      0.00000
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    500       9.5640      0.00000
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    506       9.6203      0.00000
    507       9.6314      0.00000
    508       9.6393      0.00000
    509       9.6595      0.00000
    510       9.6707      0.00000
    511       9.6752      0.00000
    512       9.6801      0.00000
    513       9.6962      0.00000
    514       9.7032      0.00000
    515       9.7102      0.00000
    516       9.7250      0.00000
    517       9.7360      0.00000
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    519       9.7758      0.00000
    520       9.7950      0.00000
    521       9.8179      0.00000
    522       9.8724      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      1     -36.0506      2.00000
      2     -36.0439      2.00000
      3     -36.0317      2.00000
      4     -36.0245      2.00000
      5     -36.0029      2.00000
      6     -35.9934      2.00000
      7     -35.9909      2.00000
      8     -35.9759      2.00000
      9     -35.9599      2.00000
     10     -35.9563      2.00000
     11     -35.9341      2.00000
     12     -35.9233      2.00000
     13     -35.9217      2.00000
     14     -35.8602      2.00000
     15     -35.7846      2.00000
     16     -35.7699      2.00000
     17     -35.7602      2.00000
     18     -35.7425      2.00000
     19     -35.7365      2.00000
     20     -35.7351      2.00000
     21     -35.7331      2.00000
     22     -35.7292      2.00000
     23     -35.7258      2.00000
     24     -35.7248      2.00000
     25     -35.7240      2.00000
     26     -35.7232      2.00000
     27     -35.7212      2.00000
     28     -35.7190      2.00000
     29     -35.7070      2.00000
     30     -35.6847      2.00000
     31     -18.3432      2.00000
     32     -18.3064      2.00000
     33     -18.3044      2.00000
     34     -18.2937      2.00000
     35     -18.2860      2.00000
     36     -18.2763      2.00000
     37     -18.2717      2.00000
     38     -18.2528      2.00000
     39     -18.2309      2.00000
     40     -18.2229      2.00000
     41     -18.2167      2.00000
     42     -18.2054      2.00000
     43     -18.1667      2.00000
     44     -18.1613      2.00000
     45     -18.1317      2.00000
     46     -18.1248      2.00000
     47     -18.1166      2.00000
     48     -18.0282      2.00000
     49     -17.4206      2.00000
     50     -17.3992      2.00000
     51     -17.3728      2.00000
     52     -17.3637      2.00000
     53     -17.3488      2.00000
     54     -17.3461      2.00000
     55     -17.3122      2.00000
     56     -17.2511      2.00000
     57     -17.2402      2.00000
     58     -17.2287      2.00000
     59     -17.2215      2.00000
     60     -17.2204      2.00000
     61     -17.2152      2.00000
     62     -17.2025      2.00000
     63     -17.1935      2.00000
     64     -17.1885      2.00000
     65     -17.1720      2.00000
     66     -17.1661      2.00000
     67     -17.1551      2.00000
     68     -17.1507      2.00000
     69     -17.1435      2.00000
     70     -17.1356      2.00000
     71     -17.1276      2.00000
     72     -17.1223      2.00000
     73     -17.1183      2.00000
     74     -17.1129      2.00000
     75     -17.1012      2.00000
     76     -17.0955      2.00000
     77     -17.0850      2.00000
     78     -17.0726      2.00000
     79     -17.0602      2.00000
     80     -17.0503      2.00000
     81     -17.0489      2.00000
     82     -17.0465      2.00000
     83     -17.0430      2.00000
     84     -17.0366      2.00000
     85     -17.0283      2.00000
     86     -17.0188      2.00000
     87     -16.9997      2.00000
     88     -16.9971      2.00000
     89     -16.9895      2.00000
     90     -16.9827      2.00000
     91     -16.9770      2.00000
     92     -16.9646      2.00000
     93     -16.9530      2.00000
     94     -16.9401      2.00000
     95     -16.9337      2.00000
     96     -16.9284      2.00000
     97     -16.9147      2.00000
     98     -16.9061      2.00000
     99     -16.9014      2.00000
    100     -16.8947      2.00000
    101     -16.8924      2.00000
    102     -16.8892      2.00000
    103     -16.8792      2.00000
    104     -16.8782      2.00000
    105     -16.8697      2.00000
    106     -16.8669      2.00000
    107     -16.8598      2.00000
    108     -16.8568      2.00000
    109     -16.8507      2.00000
    110     -16.8433      2.00000
    111     -16.8406      2.00000
    112     -16.8369      2.00000
    113     -16.8328      2.00000
    114     -16.8241      2.00000
    115     -16.8148      2.00000
    116     -16.8085      2.00000
    117     -16.8023      2.00000
    118     -16.7946      2.00000
    119     -16.7933      2.00000
    120     -16.7817      2.00000
    121     -16.7774      2.00000
    122     -16.7576      2.00000
    123     -16.7407      2.00000
    124     -16.7295      2.00000
    125     -16.7209      2.00000
    126     -16.7061      2.00000
    127     -16.6952      2.00000
    128     -16.6729      2.00000
    129     -16.6592      2.00000
    130     -16.6505      2.00000
    131     -16.6415      2.00000
    132     -16.6362      2.00000
    133     -16.6252      2.00000
    134     -16.6204      2.00000
    135     -16.6165      2.00000
    136     -16.6118      2.00000
    137     -16.6012      2.00000
    138     -16.5980      2.00000
    139     -15.5228      2.00000
    140     -15.4881      2.00000
    141     -15.4403      2.00000
    142     -15.4283      2.00000
    143     -15.4267      2.00000
    144     -15.4208      2.00000
    145     -15.3942      2.00000
    146     -15.3861      2.00000
    147     -15.3797      2.00000
    148     -15.3558      2.00000
    149     -15.3476      2.00000
    150     -15.3470      2.00000
    151     -15.3380      2.00000
    152     -15.3318      2.00000
    153     -15.3182      2.00000
    154     -15.3153      2.00000
    155     -15.3073      2.00000
    156     -15.3004      2.00000
    157     -15.2756      2.00000
    158     -15.2616      2.00000
    159     -15.2552      2.00000
    160     -15.2481      2.00000
    161     -15.2235      2.00000
    162     -15.2179      2.00000
    163     -15.2124      2.00000
    164     -15.2074      2.00000
    165     -15.2053      2.00000
    166     -15.1912      2.00000
    167     -15.1857      2.00000
    168     -15.1800      2.00000
    169     -15.1738      2.00000
    170     -15.1621      2.00000
    171     -15.1424      2.00000
    172     -15.1287      2.00000
    173     -15.1189      2.00000
    174     -15.1109      2.00000
    175     -15.1053      2.00000
    176     -15.1003      2.00000
    177     -15.0884      2.00000
    178     -15.0819      2.00000
    179     -15.0755      2.00000
    180     -15.0723      2.00000
    181     -15.0694      2.00000
    182     -15.0580      2.00000
    183     -15.0561      2.00000
    184     -15.0477      2.00000
    185     -15.0444      2.00000
    186     -15.0410      2.00000
    187     -15.0333      2.00000
    188     -15.0098      2.00000
    189     -14.9982      2.00000
    190     -14.9753      2.00000
    191     -14.9503      2.00000
    192     -14.9082      2.00000
    193     -14.8898      2.00000
    194     -14.7769      2.00000
    195     -14.7452      2.00000
    196     -14.6538      2.00000
    197     -14.6494      2.00000
    198     -14.5278      2.00000
    199      -5.1986      2.00000
    200      -5.1309      2.00000
    201      -5.0896      2.00000
    202      -5.0789      2.00000
    203      -5.0222      2.00000
    204      -5.0049      2.00000
    205      -4.9961      2.00000
    206      -4.9457      2.00000
    207      -4.9327      2.00000
    208      -4.9218      2.00000
    209      -4.9158      2.00000
    210      -4.9046      2.00000
    211      -4.8518      2.00000
    212      -4.8475      2.00000
    213      -4.8236      2.00000
    214      -4.7976      2.00000
    215      -4.7896      2.00000
    216      -4.7404      2.00000
    217      -3.3210      2.00000
    218      -3.2610      2.00000
    219      -3.2374      2.00000
    220      -3.2155      2.00000
    221      -3.2006      2.00000
    222      -3.1899      2.00000
    223      -3.1473      2.00000
    224      -3.0152      2.00000
    225      -3.0028      2.00000
    226      -2.9892      2.00000
    227      -2.9708      2.00000
    228      -2.9665      2.00000
    229      -2.9530      2.00000
    230      -2.9275      2.00000
    231      -2.9038      2.00000
    232      -2.8807      2.00000
    233      -2.8713      2.00000
    234      -2.8644      2.00000
    235      -2.8608      2.00000
    236      -2.8477      2.00000
    237      -2.8402      2.00000
    238      -2.8324      2.00000
    239      -2.8119      2.00000
    240      -2.8044      2.00000
    241      -2.8010      2.00000
    242      -2.7933      2.00000
    243      -2.7330      2.00000
    244      -2.6767      2.00000
    245      -2.6630      2.00000
    246      -2.6501      2.00000
    247      -2.6340      2.00000
    248      -2.6334      2.00000
    249      -2.6225      2.00000
    250      -2.6083      2.00000
    251      -2.5943      2.00000
    252      -2.5819      2.00000
    253      -2.5649      2.00000
    254      -2.5414      2.00000
    255      -2.4914      2.00000
    256      -2.4759      2.00000
    257      -2.4641      2.00000
    258      -2.4580      2.00000
    259      -2.4479      2.00000
    260      -2.4391      2.00000
    261      -2.4343      2.00000
    262      -2.4193      2.00000
    263      -2.4080      2.00000
    264      -2.3892      2.00000
    265      -2.3657      2.00000
    266      -2.3548      2.00000
    267      -2.3428      2.00000
    268      -2.3371      2.00000
    269      -2.3285      2.00000
    270      -2.3169      2.00000
    271      -2.2619      2.00000
    272      -2.2556      2.00000
    273      -2.1978      2.00000
    274      -2.0730      2.00000
    275      -1.9646      2.00000
    276      -1.7753      2.00000
    277      -1.0592      2.00000
    278      -0.9968      2.00000
    279      -0.9914      2.00000
    280      -0.9847      2.00000
    281      -0.9738      2.00000
    282      -0.9577      2.00000
    283      -0.9564      2.00000
    284      -0.8525      2.00000
    285      -0.8397      2.00000
    286      -0.8296      2.00000
    287      -0.7980      2.00000
    288      -0.7962      2.00000
    289      -0.7883      2.00000
    290      -0.7794      2.00000
    291      -0.7577      2.00000
    292      -0.6732      2.00000
    293      -0.6660      2.00000
    294      -0.6219      2.00000
    295      -0.6194      2.00000
    296      -0.5932      2.00000
    297      -0.5855      2.00000
    298      -0.5737      2.00000
    299      -0.5696      2.00000
    300      -0.5591      2.00000
    301      -0.5503      2.00000
    302      -0.5433      2.00000
    303      -0.5340      2.00000
    304      -0.4927      2.00000
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    306      -0.4803      2.00000
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    310      -0.4580      2.00000
    311      -0.4448      2.00000
    312      -0.4264      2.00000
    313      -0.4185      2.00000
    314      -0.3993      2.00000
    315      -0.3938      2.00000
    316      -0.3577      2.00000
    317      -0.3501      2.00000
    318      -0.3333      2.00000
    319      -0.3257      2.00000
    320      -0.3200      2.00000
    321      -0.3113      2.00000
    322      -0.2886      2.00000
    323      -0.2801      2.00000
    324      -0.2574      2.00000
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    328      -0.2038      2.00000
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    332      -0.0911      2.00000
    333      -0.0614      2.00000
    334      -0.0522      2.00000
    335      -0.0382      2.00000
    336      -0.0350      2.00000
    337       0.0304      2.00000
    338       0.0422      2.00000
    339       0.0730      2.00000
    340       0.0970      2.00000
    341       0.1001      2.00000
    342       0.1036      2.00000
    343       0.1437      2.00000
    344       0.1525      2.00000
    345       0.1626      2.00000
    346       0.1685      2.00000
    347       0.1724      2.00000
    348       0.1800      2.00000
    349       0.2121      2.00000
    350       0.2184      2.00000
    351       0.2281      2.00000
    352       0.2323      2.00000
    353       0.2758      2.00000
    354       0.3053      2.00000
    355       0.3152      2.00000
    356       0.3237      2.00000
    357       0.3382      2.00000
    358       0.4230      2.00000
    359       0.4278      2.00000
    360       0.4470      2.00000
    361       0.4752      2.00000
    362       0.4838      2.00000
    363       0.5002      2.00000
    364       0.5107      2.00000
    365       0.5215      2.00000
    366       0.5638      2.00000
    367       0.8632      2.00000
    368       0.8988      2.00000
    369       0.9087      2.00000
    370       0.9214      2.00000
    371       0.9414      2.00000
    372       0.9671      2.00000
    373       1.0240      2.00000
    374       1.0479      2.00000
    375       1.0655      2.00000
    376       1.0858      2.00000
    377       1.0898      2.00000
    378       1.1000      2.00000
    379       1.1403      2.00000
    380       1.1577      2.00000
    381       1.1620      2.00000
    382       1.1754      2.00000
    383       1.1816      2.00000
    384       1.1965      2.00000
    385       1.2039      2.00000
    386       1.2142      2.00000
    387       1.2175      2.00000
    388       1.2361      2.00000
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    392       1.2819      2.00000
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    394       1.3009      2.00000
    395       1.3182      2.00000
    396       1.3249      2.00000
    397       1.3388      2.00000
    398       1.3442      2.00000
    399       1.3460      2.00000
    400       1.3512      2.00000
    401       1.3768      2.00000
    402       1.3993      2.00000
    403       1.4110      2.00000
    404       1.4236      2.00000
    405       1.4373      2.00000
    406       1.4410      2.00000
    407       1.4637      2.00000
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    411       1.5022      2.00000
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    414       1.5407      2.00000
    415       1.5562      2.00000
    416       1.5629      2.00000
    417       1.5732      2.00000
    418       1.5765      2.00000
    419       1.5954      2.00000
    420       1.6009      2.00000
    421       1.6166      2.00000
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    423       1.6378      2.00000
    424       1.6666      2.00000
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    432       1.8216      2.00000
    433       7.6932      0.00000
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    443       8.5111      0.00000
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    445       8.5717      0.00000
    446       8.6086      0.00000
    447       8.6199      0.00000
    448       8.6646      0.00000
    449       8.7229      0.00000
    450       8.7391      0.00000
    451       8.7744      0.00000
    452       8.7816      0.00000
    453       8.8084      0.00000
    454       8.8345      0.00000
    455       8.8596      0.00000
    456       8.8783      0.00000
    457       8.8978      0.00000
    458       8.9086      0.00000
    459       8.9225      0.00000
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    461       8.9514      0.00000
    462       8.9745      0.00000
    463       8.9812      0.00000
    464       8.9917      0.00000
    465       9.0163      0.00000
    466       9.0397      0.00000
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    468       9.0955      0.00000
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    475       9.2037      0.00000
    476       9.2261      0.00000
    477       9.2479      0.00000
    478       9.2537      0.00000
    479       9.2715      0.00000
    480       9.2805      0.00000
    481       9.3067      0.00000
    482       9.3200      0.00000
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    521       9.8385      0.00000
    522       9.8597      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.0506      2.00000
      2     -36.0439      2.00000
      3     -36.0317      2.00000
      4     -36.0245      2.00000
      5     -36.0029      2.00000
      6     -35.9934      2.00000
      7     -35.9909      2.00000
      8     -35.9759      2.00000
      9     -35.9599      2.00000
     10     -35.9563      2.00000
     11     -35.9341      2.00000
     12     -35.9233      2.00000
     13     -35.9217      2.00000
     14     -35.8602      2.00000
     15     -35.7846      2.00000
     16     -35.7699      2.00000
     17     -35.7602      2.00000
     18     -35.7425      2.00000
     19     -35.7365      2.00000
     20     -35.7351      2.00000
     21     -35.7331      2.00000
     22     -35.7292      2.00000
     23     -35.7258      2.00000
     24     -35.7248      2.00000
     25     -35.7240      2.00000
     26     -35.7232      2.00000
     27     -35.7212      2.00000
     28     -35.7190      2.00000
     29     -35.7070      2.00000
     30     -35.6847      2.00000
     31     -18.3499      2.00000
     32     -18.3179      2.00000
     33     -18.2985      2.00000
     34     -18.2950      2.00000
     35     -18.2863      2.00000
     36     -18.2759      2.00000
     37     -18.2675      2.00000
     38     -18.2420      2.00000
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    218      -3.2723      2.00000
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    220      -3.2143      2.00000
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    222      -3.1887      2.00000
    223      -3.0935      2.00000
    224      -3.0066      2.00000
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    240      -2.8017      2.00000
    241      -2.7947      2.00000
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    245      -2.6613      2.00000
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    255      -2.5008      2.00000
    256      -2.4907      2.00000
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    276      -1.7761      2.00000
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    280      -0.9862      2.00000
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    333      -0.0552      2.00000
    334      -0.0420      2.00000
    335      -0.0381      2.00000
    336      -0.0343      2.00000
    337       0.0255      2.00000
    338       0.0443      2.00000
    339       0.0642      2.00000
    340       0.1014      2.00000
    341       0.1058      2.00000
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    343       0.1497      2.00000
    344       0.1539      2.00000
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    352       0.2325      2.00000
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    354       0.3117      2.00000
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    356       0.3355      2.00000
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    360       0.4520      2.00000
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    362       0.4872      2.00000
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    366       0.5620      2.00000
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    370       0.9221      2.00000
    371       0.9444      2.00000
    372       0.9827      2.00000
    373       1.0443      2.00000
    374       1.0469      2.00000
    375       1.0652      2.00000
    376       1.0805      2.00000
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    383       1.1841      2.00000
    384       1.1895      2.00000
    385       1.1966      2.00000
    386       1.2071      2.00000
    387       1.2233      2.00000
    388       1.2280      2.00000
    389       1.2471      2.00000
    390       1.2564      2.00000
    391       1.2652      2.00000
    392       1.2744      2.00000
    393       1.2844      2.00000
    394       1.2978      2.00000
    395       1.3161      2.00000
    396       1.3287      2.00000
    397       1.3441      2.00000
    398       1.3478      2.00000
    399       1.3503      2.00000
    400       1.3634      2.00000
    401       1.3719      2.00000
    402       1.3915      2.00000
    403       1.4041      2.00000
    404       1.4078      2.00000
    405       1.4375      2.00000
    406       1.4410      2.00000
    407       1.4586      2.00000
    408       1.4720      2.00000
    409       1.4821      2.00000
    410       1.4931      2.00000
    411       1.5033      2.00000
    412       1.5175      2.00000
    413       1.5370      2.00000
    414       1.5488      2.00000
    415       1.5545      2.00000
    416       1.5638      2.00000
    417       1.5767      2.00000
    418       1.5820      2.00000
    419       1.5948      2.00000
    420       1.6099      2.00000
    421       1.6120      2.00000
    422       1.6263      2.00000
    423       1.6371      2.00000
    424       1.6520      2.00000
    425       1.6749      2.00000
    426       1.7307      2.00000
    427       1.7569      2.00000
    428       1.7732      2.00000
    429       1.7941      2.00000
    430       1.8024      2.00000
    431       1.8096      2.00000
    432       1.8210      2.00000
    433       7.6907      0.00000
    434       8.1002      0.00000
    435       8.1364      0.00000
    436       8.2108      0.00000
    437       8.2772      0.00000
    438       8.4194      0.00000
    439       8.4348      0.00000
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    443       8.5063      0.00000
    444       8.5516      0.00000
    445       8.5607      0.00000
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    447       8.6148      0.00000
    448       8.6488      0.00000
    449       8.6937      0.00000
    450       8.7548      0.00000
    451       8.7732      0.00000
    452       8.7953      0.00000
    453       8.8047      0.00000
    454       8.8320      0.00000
    455       8.8592      0.00000
    456       8.8799      0.00000
    457       8.8918      0.00000
    458       8.9119      0.00000
    459       8.9222      0.00000
    460       8.9279      0.00000
    461       8.9613      0.00000
    462       8.9670      0.00000
    463       8.9926      0.00000
    464       9.0032      0.00000
    465       9.0290      0.00000
    466       9.0550      0.00000
    467       9.0683      0.00000
    468       9.0803      0.00000
    469       9.1245      0.00000
    470       9.1332      0.00000
    471       9.1446      0.00000
    472       9.1544      0.00000
    473       9.1776      0.00000
    474       9.1853      0.00000
    475       9.2055      0.00000
    476       9.2340      0.00000
    477       9.2396      0.00000
    478       9.2515      0.00000
    479       9.2559      0.00000
    480       9.2784      0.00000
    481       9.3066      0.00000
    482       9.3239      0.00000
    483       9.3274      0.00000
    484       9.3366      0.00000
    485       9.3384      0.00000
    486       9.3508      0.00000
    487       9.3579      0.00000
    488       9.3807      0.00000
    489       9.3945      0.00000
    490       9.4002      0.00000
    491       9.4017      0.00000
    492       9.4214      0.00000
    493       9.4249      0.00000
    494       9.4290      0.00000
    495       9.4444      0.00000
    496       9.4538      0.00000
    497       9.4591      0.00000
    498       9.4740      0.00000
    499       9.4817      0.00000
    500       9.4939      0.00000
    501       9.5006      0.00000
    502       9.5031      0.00000
    503       9.5126      0.00000
    504       9.5394      0.00000
    505       9.5644      0.00000
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    507       9.5863      0.00000
    508       9.6148      0.00000
    509       9.6327      0.00000
    510       9.6499      0.00000
    511       9.6768      0.00000
    512       9.6855      0.00000
    513       9.7151      0.00000
    514       9.7297      0.00000
    515       9.7353      0.00000
    516       9.7568      0.00000
    517       9.7620      0.00000
    518       9.7784      0.00000
    519       9.8099      0.00000
    520       9.8190      0.00000
    521       9.8396      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
 12.374 -15.071   0.020  -0.065  -0.047  -0.026   0.081   0.059
-15.071  18.376  -0.026   0.082   0.059   0.033  -0.104  -0.075
  0.020  -0.026  -8.560   0.022   0.020  10.299  -0.029  -0.027
 -0.065   0.082   0.022  -8.638  -0.056  -0.029  10.403   0.074
 -0.047   0.059   0.020  -0.056  -8.600  -0.027   0.074  10.353
 -0.026   0.033  10.299  -0.029  -0.027 -12.242   0.040   0.036
  0.081  -0.104  -0.029  10.403   0.074   0.040 -12.381  -0.100
  0.059  -0.075  -0.027   0.074  10.353   0.036  -0.100 -12.314
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.076   0.246   0.179  -0.033   0.108   0.078
  0.523   0.138  -0.072   0.229   0.166  -0.018   0.060   0.043
 -0.076  -0.072   2.210  -0.031  -0.046   0.259  -0.031  -0.031
  0.246   0.229  -0.031   2.370   0.117  -0.031   0.373   0.084
  0.179   0.166  -0.046   0.117   2.274  -0.031   0.084   0.315
 -0.033  -0.018   0.259  -0.031  -0.031   0.035  -0.009  -0.009
  0.108   0.060  -0.031   0.373   0.084  -0.009   0.068   0.025
  0.078   0.043  -0.031   0.084   0.315  -0.009   0.025   0.051


------------------------ 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  -16796.89766-16857.85689-15890.80006    28.35952    46.76179   -31.62989
  Hartree  5633.99668  5603.07355  6048.74140    13.55839    27.25289    -5.54056
  E(xc)   -4053.01973 -4053.27359 -4048.68531     0.10076     0.02465    -0.24678
  Local   -2091.91268 -2011.62130 -3347.85750   -40.22406   -73.68929    23.03898
  n-local -2179.80303 -2181.05934 -2195.73430    -0.15598     0.61248     1.03005
  augment  1163.47349  1164.39702  1164.62480    -0.03387    -0.10538     0.81242
  Kinetic 15117.69419 15134.06739 15064.99855    -0.92422    -1.07490    12.00714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.50763   -43.31205   -45.75131     0.68054    -0.21776    -0.52865
  in kB     -46.45643   -42.35369   -44.73897     0.66549    -0.21294    -0.51696
  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
 -----------------------------------------------------------------------------------------------
   0.967E+02 0.549E+01 0.102E+03   -.116E+03 0.283E+01 -.129E+03   0.190E+02 -.832E+01 0.264E+02   -.165E-03 -.106E-03 -.446E-03
   0.812E+02 -.308E+01 0.950E+02   -.977E+02 0.139E+02 -.122E+03   0.165E+02 -.108E+02 0.270E+02   -.700E-03 -.291E-03 -.849E-03
   0.931E+02 0.485E+01 0.107E+03   -.111E+03 0.424E+01 -.134E+03   0.179E+02 -.909E+01 0.268E+02   -.427E-03 0.116E-04 -.392E-03
   -.800E+02 0.434E+01 -.108E+03   0.981E+02 -.135E+02 0.134E+03   -.181E+02 0.915E+01 -.257E+02   0.121E-02 -.190E-03 0.104E-02
   -.858E+02 0.227E+01 -.957E+02   0.102E+03 -.133E+02 0.123E+03   -.161E+02 0.110E+02 -.276E+02   0.525E-03 -.488E-03 0.511E-03
   -.895E+02 -.151E+00 -.997E+02   0.107E+03 -.103E+02 0.127E+03   -.170E+02 0.104E+02 -.271E+02   0.351E-03 -.185E-03 0.938E-03
   -.520E+02 0.789E+02 0.103E+03   0.526E+02 -.984E+02 -.129E+03   -.607E+00 0.195E+02 0.270E+02   0.287E-03 -.258E-03 -.789E-03
   -.400E+02 0.701E+02 0.908E+02   0.386E+02 -.886E+02 -.119E+03   0.139E+01 0.185E+02 0.281E+02   -.259E-04 0.341E-03 0.282E-03
   -.506E+02 0.763E+02 0.109E+03   0.511E+02 -.957E+02 -.136E+03   -.461E+00 0.194E+02 0.272E+02   -.134E-03 0.158E-04 -.224E-03
   0.408E+02 -.714E+02 -.111E+03   -.400E+02 0.899E+02 0.139E+03   -.844E+00 -.185E+02 -.282E+02   0.299E-03 0.708E-03 0.514E-03
   0.405E+02 -.723E+02 -.957E+02   -.386E+02 0.909E+02 0.124E+03   -.194E+01 -.186E+02 -.279E+02   0.200E-03 0.430E-03 0.317E-03
   0.444E+02 -.746E+02 -.101E+03   -.435E+02 0.938E+02 0.128E+03   -.888E+00 -.191E+02 -.276E+02   0.374E-03 0.479E-03 0.115E-02
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   -.300E+02 0.271E+02 0.420E+01   0.288E+02 -.276E+02 -.407E+01   0.122E+01 0.509E+00 -.127E+00   0.406E-04 -.467E-04 0.479E-04
   -.309E+02 0.286E+02 0.303E+01   0.297E+02 -.291E+02 -.293E+01   0.123E+01 0.555E+00 -.968E-01   -.163E-04 0.875E-04 0.402E-03
   0.359E+02 0.504E+00 -.483E+02   -.416E+02 -.104E+01 0.535E+02   0.570E+01 0.539E+00 -.514E+01   0.581E-04 -.969E-05 -.958E-05
   0.513E+00 0.256E+00 -.710E+02   -.578E+00 -.289E+00 0.789E+02   0.635E-01 0.330E-01 -.789E+01   0.198E-04 -.116E-04 -.345E-04
   0.893E+00 0.316E-01 -.753E+02   -.992E+00 -.280E-01 0.832E+02   0.987E-01 -.419E-02 -.786E+01   0.216E-04 0.172E-04 0.112E-03
   0.241E+01 0.228E+00 -.723E+02   -.281E+01 -.284E+00 0.801E+02   0.405E+00 0.557E-01 -.779E+01   0.935E-05 -.768E-05 -.106E-03
   -.995E+01 -.118E+01 0.638E+02   0.111E+02 0.130E+01 -.714E+02   -.119E+01 -.123E+00 0.763E+01   0.186E-04 -.107E-04 -.286E-04
   0.272E+00 0.120E+00 -.748E+02   -.308E+00 -.132E+00 0.827E+02   0.324E-01 0.121E-01 -.786E+01   0.463E-05 -.348E-05 -.163E-04
 -----------------------------------------------------------------------------------------------
   0.158E+02 0.799E-01 -.900E+02   -.113E-12 0.263E-12 0.171E-12   -.158E+02 -.897E-01 0.900E+02   0.164E-02 0.335E-03 0.518E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.75642      0.63311      0.49523        -0.000341     -0.001480     -0.001487
      2.90891      0.73462      7.34830        -0.002679      0.001064     -0.001039
      2.82327      0.66622     14.28240        -0.001424      0.001279     -0.000904
      2.06485      7.63576      6.32389         0.004934      0.004398      0.001303
      1.86109      7.53481     13.32564         0.001753     -0.003390     -0.004710
      1.90681      7.56139     20.21407         0.000477      0.001687      0.002151
      7.53889      2.14433      0.44201         0.001004      0.000297      0.000528
      7.46144      2.21431      7.30707         0.000350      0.001528     -0.001883
      7.53813      2.13666     14.26576         0.000528      0.000559     -0.000694
     -2.70109      6.10413      6.42198        -0.000773      0.000948      0.004698
     -2.64827      6.06890     13.33858        -0.000821      0.000998      0.001348
     -2.69581      6.10793     20.22872         0.001762     -0.001162      0.001151
      3.95632      5.44545      0.41896         0.004910     -0.002521      0.006805
      3.96059      5.33096      7.29812         0.000248      0.001937     -0.003985
      3.95455      5.45290     14.25854        -0.000033     -0.000581     -0.002453
      0.83590      2.88664      6.43013         0.000056     -0.000386     -0.000102
      0.83109      2.94831     13.35052        -0.000369     -0.002037      0.002060
      0.81396      2.87404     20.23686         0.000102      0.000808      0.001302
      1.82302      7.52728      3.83373        -0.001616      0.000423     -0.003659
      1.94924      7.59390     10.82503         0.001005     -0.004578     -0.001389
      1.90608      7.57317     17.71189         0.000427      0.000271     -0.002957
      2.95306      0.73113      2.99537         0.000481     -0.002304      0.002546
      2.90324      0.71600      9.85340        -0.001602      0.000993      0.002421
      2.92074      0.72528     16.78348         0.000134      0.002343     -0.000395
     -2.81292      6.21473      3.92543         0.003391     -0.000423     -0.002800
     -2.80168      6.19276     10.84620        -0.001807     -0.001428     -0.001468
     -2.76647      6.17100     17.72689        -0.001953      0.001058     -0.001588
      7.46351      2.14850      2.94113         0.002634     -0.001581      0.002134
      7.60464      2.07030      9.80709         0.002144      0.001469      0.001314
      7.49188      2.13128     16.76836        -0.000467      0.000688     -0.000375
      0.85324      2.76476      3.93156         0.001342      0.000188     -0.001116
      0.84536      2.74109     10.85967         0.000281     -0.002376     -0.005116
      0.83847      2.78277     17.73588         0.000527     -0.000606      0.002411
      3.94967      5.35929      2.91668         0.000863     -0.000122     -0.004216
      3.93975      5.55482      9.79187        -0.002547      0.000466      0.000918
      3.95188      5.41717     16.76160         0.000053      0.001202      0.000862
     -0.83804      4.03280      1.72073         0.003655      0.002988      0.002799
     -0.84226      4.04035      8.61416        -0.003970     -0.002660      0.003143
     -0.84595      4.03263     15.53487         0.000043     -0.000615     -0.000888
      5.63962      4.24189      5.12694         0.000818      0.001197     -0.000674
      5.62041      4.24453     12.05126         0.000138     -0.002198     -0.001349
      5.63062      4.24228     18.95239        -0.002164     -0.002347     -0.000843
      1.71443      5.50527      1.66060        -0.004065      0.001437      0.001833
      1.71535      5.54308      8.54344         0.002643      0.000127     -0.000929
      1.71366      5.51500     15.50591         0.000539      0.001492     -0.001563
      3.08872      2.79215      5.17603         0.000021      0.000865      0.001055
      3.07462      2.74306     12.10060         0.002014     -0.001135     -0.000313
      3.06506      2.73455     18.99625         0.001824     -0.001098      0.001557
     -0.86016      6.98949      1.71190         0.001918      0.003482     -0.001582
     -0.87480      6.98996      8.59720         0.001108     -0.001994     -0.000419
     -0.84944      6.99159     15.52350        -0.001072     -0.002675     -0.000425
      5.67490      1.29327      5.11827         0.001152      0.001981     -0.000342
      5.65711      1.28126     12.07132         0.000469      0.007237     -0.002497
      5.64488      1.28132     18.96867         0.001394     -0.001748     -0.000603
      5.00380      1.03561      1.59428         0.005190     -0.001669     -0.001591
      5.06596      1.00607      8.60466         0.001212     -0.000483     -0.003627
      5.02500      1.03440     15.46381        -0.000217      0.002573      0.000222
     -0.21850      7.26683      5.25750        -0.005388     -0.000299      0.003482
     -0.25155      7.24978     12.00891        -0.000157     -0.002650      0.003548
     -0.24954      7.24485     18.96922        -0.001551     -0.000036      0.001379
      6.15212      3.85582      1.66477        -0.000231     -0.000619      0.001469
      6.15437      3.82618      8.70828         0.001798      0.002673      0.000751
      6.14991      3.83280     15.50796        -0.000996      0.000834      0.002972
     -1.36087      4.48767      5.05730         0.000710     -0.001720     -0.001049
     -1.37091      4.42417     11.95217         0.002135     -0.000706     -0.000314
     -1.36630      4.44064     18.91514         0.002814     -0.000154     -0.001270
      3.14824      3.37952      1.62181         0.005813     -0.000394      0.000835
      3.15404      3.41707      8.69091        -0.003731      0.000744      0.001509
      3.16713      3.40250     15.49263        -0.000299     -0.000600      0.000436
      1.60053      4.86999      5.10735         0.000080     -0.000674      0.002013
      1.64358      4.86903     11.96892         0.000109      0.002062      0.000623
      1.62342      4.85781     18.93679        -0.002258      0.002558     -0.002119
      4.75118      8.26776      1.96733         0.000243     -0.000545     -0.001638
      0.05367      0.00166      8.32757        -0.002623     -0.000414     -0.003157
      0.00403     -0.00050     15.73344        -0.001418     -0.000121      0.000516
      4.67816      8.26467      5.27940        -0.001749      0.000523      0.004754
      0.00744      0.00172     12.43278         0.000094      0.000642      0.001376
      4.77391      8.27118     19.19376         0.002110     -0.000683      0.002635
      1.17597      2.06056      1.69540         0.001141     -0.000041     -0.001181
      1.20295      2.06188      8.63980         0.000133     -0.002457     -0.000301
      1.20333      2.07841     15.50898        -0.001290     -0.001456      0.000668
      3.61067      6.05717      5.07836         0.000790     -0.003863     -0.001083
      3.60398      6.22977     12.03913         0.000425      0.001526      0.001257
      3.57754      6.19878     18.94282         0.000327      0.001119     -0.001284
      7.14716      0.01169      1.66562        -0.000974     -0.000183     -0.001360
      2.45673      8.26365      8.61021        -0.004528     -0.001396     -0.000453
      2.37920      8.27160     15.49638         0.000054     -0.000564      0.003696
      2.34691      0.00779      5.17999         0.000217      0.001021     -0.001516
     -2.40819      8.27167     12.05611        -0.000821      0.001636      0.000416
      2.39116      0.00390     18.96749         0.000866     -0.000847      0.002754
     -3.58776      6.22111      1.67514        -0.000763      0.001186     -0.000395
     -3.58050      6.20415      8.62578        -0.001155      0.000676     -0.002687
     -3.56964      6.19594     15.49974        -0.001249      0.001186      0.001293
     -1.20703      2.15794      5.10627        -0.000946      0.001327     -0.001289
     -1.16930      2.04790     12.04957         0.000411     -0.000026      0.003235
     -1.19570      2.07645     18.95402         0.001839     -0.001983     -0.000260
     -0.03534      5.48058      6.87814        -0.000235     -0.001146     -0.003730
     -0.00502      5.49856     13.77368        -0.002541     -0.001301      0.001560
     -0.01568      5.49635     20.69650         0.002472     -0.001003     -0.002273
      4.81107      2.76640      6.88220         0.000159     -0.000695     -0.002119
      4.79835      2.77523     13.77459         0.000929      0.000676      0.001112
      4.80388      2.78619     20.66244        -0.000197      0.002734     -0.001142
      4.76669      2.72938      3.40338        -0.000915     -0.004211     -0.001895
      4.75830      2.71014     10.36288        -0.000679      0.000047      0.000832
      4.76699      2.74153     17.23904         0.000053     -0.000503      0.002450
      0.05119      5.59182      3.39909         0.001841     -0.001053      0.000080
      0.02543      5.54165     10.29169        -0.001061      0.002341      0.001346
      0.01787      5.53135     17.21750         0.002388      0.000127      0.002543
      3.65845      0.24650      1.69789        -0.001626      0.003378      0.004085
      3.69600      0.25367      8.59782        -0.001288     -0.000756      0.001616
      3.67474      0.24793     15.51201         0.002879     -0.001140     -0.000691
      1.13719      8.03496      5.13475         0.002095      0.001880      0.001191
      1.10666      8.01951     12.06017        -0.002036      0.001613     -0.000773
      1.10579      8.02209     18.96761         0.001749     -0.000931      0.001139
      7.50115      3.06970      1.69119        -0.000081      0.000430      0.001069
      7.51088      3.05637      8.61118        -0.003544     -0.001498     -0.000961
      7.50524      3.05431     15.52012         0.002004      0.000858     -0.001583
     -2.72820      5.24133      5.13174         0.000623      0.000996      0.000018
     -2.71761      5.20999     12.04697        -0.001214      0.000168     -0.003039
     -2.71982      5.22098     18.95482         0.000498      0.000879     -0.002343
      3.15541      4.94008      1.65015        -0.003721     -0.000941      0.000161
      3.15998      4.97489      8.58116         0.000807     -0.002199     -0.000983
      3.16215      4.96569     15.50392         0.001707     -0.000057     -0.001205
      1.62811      3.30690      5.16308         0.001154     -0.000072      0.001147
      1.63266      3.31084     12.07092        -0.003187     -0.000648     -0.001003
      1.61916      3.29562     18.97760         0.002589     -0.000481      0.000026
      3.95062      8.19583      5.93723        -0.005603     -0.000523     -0.001132
     -0.00086     -0.00245     13.41096        -0.001478      0.000588      0.002587
      4.76115      8.27159     20.17192        -0.000741     -0.000500      0.001299
      4.69916      8.26058      2.94803         0.000876     -0.000354     -0.001149
      0.20302      0.01724      7.35698        -0.006601      0.001397     -0.003497
     -4.77646      8.27031     16.71187        -0.003682      0.000232      0.000414
 -----------------------------------------------------------------------------------
    total drift:                                0.009000     -0.009397      0.004914


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -934.61439886 eV

  energy  without entropy=     -934.61439886  energy(sigma->0) =     -934.61439886
 
 d Force = 0.3671755E-04[ 0.250E-04, 0.484E-04]  d Energy = 0.3463264E-04 0.208E-05
 d Force = 0.3138291E+00[ 0.314E+00, 0.314E+00]  d Ewald  = 0.3138283E+00 0.800E-06


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


    POTLOK:  cpu time    0.04: real time    0.04


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


 stress matrix after NEB project (eV)
    -47.50763      0.68054     -0.52865
      0.68054    -43.31205     -0.21776
     -0.52866     -0.21776    -45.75131
  FORCES: max atom, RMS     0.008762    0.003393
  FORCE total and by dimension    0.038979    0.007237
  Stress total and by dimension   78.915591   47.507627
 Conjugate gradient step on ions:
 trial-energy change:   -0.000035  1 .order   -0.000037   -0.000048   -0.000025
  (g-gl).g = 0.476E-04      g.g   = 0.601E-04  gl.gl    = 0.830E-04
 g(Force)  = 0.601E-04   g(Stress)= 0.000E+00 ortho     = 0.101E-05
 gamma     =   0.57314
 trial     =   0.79800
 opt step  =   1.65188  (harmonic =   1.65188) maximal distance =0.00051145
 next E    =  -934.614414   (d E  =  -0.00005)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    7.51: real time    7.54
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    67320. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24795. 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):      350.506
                            User time (sec):      343.973
                          System time (sec):        6.532
                         Elapsed time (sec):      352.292
  
                   Maximum memory used (kb):       93524.
                   Average memory used (kb):           0.
  
                          Minor page faults:        81688
                          Major page faults:            1
                 Voluntary context switches:         5826
