 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.18  19:16:56
 running on  432 total cores
 distrk:  each k-point on  108 cores,    4 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    9 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: Ca5 H O13 P3                            
  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 QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ca5 H O13 P3                            
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.340  0.085  0.021- 109 1.55  90 2.37  79 2.47
   2  0.313  0.076  0.357- 110 1.55  88 2.42  80 2.43
   3  0.338  0.084  0.687- 111 1.56  89 2.33  81 2.48
   4  0.653  0.913  0.309- 112 1.56  86 2.32  82 2.55
   5  0.660  0.915  0.640- 113 1.55  87 2.39  83 2.43
   6  0.654  0.913  0.975- 114 1.55  85 2.34  84 2.51
   7  0.922  0.257  0.021- 115 1.55  96 2.36  85 2.46
   8  0.930  0.246  0.358- 116 1.55  94 2.42  86 2.44
   9  0.917  0.255  0.688- 117 1.56  95 2.32  87 2.48
  10  0.095  0.739  0.307- 118 1.56  92 2.27  88 2.54
  11  0.078  0.745  0.639- 119 1.55  93 2.38  89 2.46
  12  0.089  0.742  0.974- 120 1.55  91 2.33  90 2.50
  13  0.745  0.662  0.020- 121 1.55  84 2.36  91 2.47
  14  0.753  0.668  0.353- 122 1.55  82 2.41
  15  0.742  0.658  0.688- 123 1.56  83 2.30  93 2.49
  16  0.269  0.360  0.310- 124 1.56  80 2.31
  17  0.256  0.340  0.640- 125 1.55  81 2.39  95 2.49
  18  0.262  0.349  0.975- 126 1.55  79 2.34  96 2.52
  19  0.666  0.923  0.188- 112 1.55  85 2.39  82 2.45
  20  0.646  0.912  0.519- 113 1.56  86 2.34
  21  0.662  0.919  0.854- 114 1.55  87 2.34  84 2.48
  22  0.353  0.091  0.141- 109 1.55  88 2.32  79 2.54
  23  0.349  0.091  0.476- 110 1.55  89 2.37
  24  0.347  0.086  0.808- 111 1.55  90 2.36  81 2.50
  25  0.088  0.746  0.186- 118 1.55  91 2.39  88 2.47
  26  0.089  0.739  0.518- 119 1.56  92 2.32  89 2.55
  27  0.084  0.744  0.854- 120 1.55  93 2.35  90 2.49
  28  0.913  0.263  0.142- 115 1.56  94 2.33  85 2.53
  29  0.909  0.260  0.477- 116 1.55  95 2.36  86 2.55
  30  0.911  0.261  0.808- 117 1.55  96 2.36  87 2.51
  31  0.255  0.332  0.189- 124 1.55  79 2.40  94 2.44
  32  0.256  0.341  0.520- 125 1.56  80 2.32  95 2.53
  33  0.256  0.340  0.854- 126 1.55  81 2.35  96 2.48
  34  0.744  0.655  0.141- 121 1.55  82 2.32  91 2.52
  35  0.754  0.677  0.473- 122 1.57  83 2.42
  36  0.740  0.653  0.808- 123 1.55  84 2.36  93 2.51
  37  0.158  0.488  0.082- 115 1.55 106 2.39  99 2.45
  38  0.156  0.489  0.417- 116 1.55 107 2.43  97 2.51
  39  0.155  0.486  0.748- 117 1.55  98 2.39 108 2.43
  40  0.849  0.516  0.247- 118 1.55 100 2.36 103 2.46
  41  0.844  0.513  0.578- 119 1.55 104 2.41 101 2.47
  42  0.847  0.514  0.914- 120 1.55 102 2.40 105 2.43
  43  0.516  0.671  0.081- 121 1.55 106 2.39  99 2.45
  44  0.517  0.673  0.413- 122 1.55  97 2.44 107 2.49
  45  0.513  0.668  0.748- 123 1.55  98 2.40 108 2.43
  46  0.490  0.334  0.249- 124 1.55 100 2.34 103 2.49
  47  0.487  0.333  0.580- 125 1.55 104 2.43 101 2.43
  48  0.488  0.333  0.914- 126 1.55 102 2.41 105 2.43
  49  0.335  0.848  0.080- 109 1.55 106 2.38  99 2.44
  50  0.330  0.848  0.414- 110 1.55 107 2.45  97 2.50
  51  0.330  0.845  0.747- 111 1.55  98 2.40 108 2.43
  52  0.674  0.159  0.250- 112 1.55 100 2.39 103 2.48
  53  0.666  0.154  0.581- 113 1.55 104 2.39 101 2.44
  54  0.669  0.156  0.915- 114 1.55 102 2.41 105 2.42
  55  0.591  0.127  0.078- 109 1.56  85 2.37 102 2.44 103 2.46
  56  0.579  0.129  0.407- 110 1.57  86 2.31 100 2.43 104 2.50
  57  0.587  0.124  0.745- 111 1.56  87 2.37 101 2.43 105 2.50
  58  0.415  0.881  0.246- 112 1.56  88 2.37  97 2.47 106 2.47
  59  0.409  0.874  0.584- 113 1.56  89 2.34 107 2.45  98 2.45
  60  0.413  0.877  0.912- 114 1.56  90 2.37 108 2.44  99 2.47
  61  0.878  0.466  0.078- 115 1.56  91 2.37 102 2.45 103 2.47
  62  0.875  0.457  0.409- 116 1.57  92 2.30 100 2.39 104 2.55
  63  0.876  0.465  0.745- 117 1.56  93 2.37 101 2.43 105 2.50
  64  0.127  0.535  0.244- 118 1.56  94 2.36 106 2.46  97 2.47
  65  0.124  0.537  0.583- 119 1.56  95 2.34  98 2.45 107 2.49
  66  0.126  0.537  0.913- 120 1.56  96 2.37 108 2.43  99 2.47
  67  0.538  0.414  0.080- 121 1.56  79 2.37 102 2.46 103 2.46
  68  0.548  0.423  0.416- 122 1.56  80 2.34 104 2.46 100 2.49
  69  0.535  0.411  0.747- 123 1.56  81 2.37 101 2.43 105 2.49
  70  0.467  0.591  0.243- 124 1.56  82 2.37 106 2.45  97 2.47
  71  0.462  0.587  0.580- 125 1.56  83 2.35 107 2.43  98 2.48
  72  0.465  0.590  0.912- 126 1.56  84 2.37 108 2.44  99 2.47
  73  0.002  0.002  0.092- 130 0.98  79 2.40  91 2.41  85 2.41
  74  0.969  0.969  0.450- 131 0.99 133 1.04  86 2.56
  75  0.999  1.000  0.759- 132 0.98  87 2.40  93 2.40  81 2.40
  76  0.002  0.001  0.258- 127 0.98  88 2.39  82 2.40  94 2.40
  77  0.998  0.000  0.585- 128 0.98  83 2.43  95 2.43  89 2.44
  78  0.001  0.001  0.925- 129 0.98  96 2.40  90 2.40  84 2.41
  79  0.252  0.252  0.079-  18 2.34  67 2.37  31 2.40  73 2.40   1 2.47  22 2.54
  80  0.265  0.270  0.414-  16 2.31  32 2.32  68 2.34   2 2.43 110 3.06
  81  0.249  0.250  0.748-  33 2.35  69 2.37  17 2.39  75 2.40   3 2.48  24 2.50
  82  0.752  0.753  0.244-  34 2.32  70 2.37  76 2.40  14 2.41  19 2.45   4 2.55
  83  0.745  0.745  0.584-  15 2.30  71 2.35  35 2.42  77 2.43   5 2.43
  84  0.750  0.751  0.914-  36 2.36  13 2.36  72 2.37  78 2.41  21 2.48   6 2.51
  85  0.752  0.002  0.079-   6 2.34  55 2.37  19 2.39  73 2.41   7 2.46  28 2.53
  86  0.731  0.002  0.413-  56 2.31   4 2.32  20 2.34   8 2.44  29 2.55  74 2.56 116 3.05
  87  0.750  0.001  0.748-  21 2.34  57 2.37   5 2.39  75 2.40   9 2.48  30 2.51
  88  0.252  0.003  0.244-  22 2.32  58 2.37  76 2.39   2 2.42  25 2.47  10 2.54
  89  0.253  0.000  0.582-   3 2.33  59 2.34  23 2.37  77 2.44  11 2.46  26 2.55
  90  0.252  0.001  0.913-  24 2.36  60 2.37   1 2.37  78 2.40  27 2.49  12 2.50
  91  0.002  0.751  0.079-  12 2.33  61 2.37  25 2.39  73 2.41  13 2.47  34 2.52
  92  0.021  0.735  0.411-  10 2.27  62 2.30  26 2.32
  93  0.000  0.750  0.748-  27 2.35  63 2.37  11 2.38  75 2.40  15 2.49  36 2.51
  94  0.001  0.250  0.245-  28 2.33  64 2.36  76 2.40   8 2.42  31 2.44
  95  0.998  0.255  0.583-   9 2.32  65 2.34  29 2.36  77 2.43  17 2.49  32 2.53
  96  0.001  0.252  0.914-   7 2.36  30 2.36  66 2.37  78 2.40  33 2.48  18 2.52
  97  0.337  0.667  0.328-  44 2.44  58 2.47  64 2.47  70 2.47  50 2.50  38 2.51
  98  0.333  0.664  0.666-  39 2.39  45 2.40  51 2.40  65 2.45  59 2.45  71 2.48
  99  0.336  0.668  0.997-  49 2.44  43 2.45  37 2.45  72 2.47  66 2.47  60 2.47
 100  0.672  0.344  0.327-  46 2.34  40 2.36  62 2.39  52 2.39  56 2.43  68 2.49
 101  0.665  0.335  0.664-  63 2.43  47 2.43  57 2.43  69 2.43  53 2.44  41 2.47
 102  0.668  0.336  0.996-  42 2.40  48 2.41  54 2.41  55 2.44  61 2.45  67 2.46
 103  0.670  0.334  0.162-  55 2.46  40 2.46  67 2.46  61 2.47  52 2.48  46 2.49
 104  0.665  0.326  0.498-  53 2.39  41 2.41  47 2.43  68 2.46  56 2.50  62 2.55
 105  0.668  0.333  0.831-  54 2.42  48 2.43  42 2.43  69 2.49  63 2.50  57 2.50
 106  0.336  0.672  0.161-  49 2.38  43 2.39  37 2.39  70 2.45  64 2.46  58 2.47
 107  0.335  0.672  0.499-  38 2.43  71 2.43  50 2.45  59 2.45  44 2.49  65 2.49
 108  0.333  0.668  0.830-  45 2.43  39 2.43  51 2.43  66 2.43  60 2.44  72 2.44
 109  0.403  0.033  0.080-  49 1.55   1 1.55  22 1.55  55 1.56
 110  0.391  0.032  0.413-  23 1.55  50 1.55   2 1.55  56 1.57  80 3.06
 111  0.399  0.030  0.747-  24 1.55  51 1.55   3 1.56  57 1.56
 112  0.604  0.974  0.248-  19 1.55  52 1.55   4 1.56  58 1.56
 113  0.598  0.968  0.581-   5 1.55  53 1.55  20 1.56  59 1.56
 114  0.602  0.971  0.914-  54 1.55   6 1.55  21 1.55  60 1.56
 115  0.972  0.371  0.081-  37 1.55   7 1.55  28 1.56  61 1.56
 116  0.972  0.365  0.415-  38 1.55   8 1.55  29 1.55  62 1.57  86 3.05
 117  0.969  0.369  0.747-  30 1.55  39 1.55   9 1.56  63 1.56
 118  0.035  0.631  0.245-  40 1.55  25 1.55  10 1.56  64 1.56
 119  0.029  0.631  0.580-  11 1.55  41 1.55  26 1.56  65 1.56
 120  0.032  0.632  0.914-  42 1.55  12 1.55  27 1.55  66 1.56
 121  0.633  0.603  0.080-  43 1.55  13 1.55  34 1.55  67 1.56
 122  0.639  0.611  0.413-  44 1.55  14 1.55  68 1.56  35 1.57
 123  0.630  0.599  0.748-  36 1.55  45 1.55  15 1.56  69 1.56
 124  0.372  0.402  0.247-  31 1.55  46 1.55  16 1.56  70 1.56
 125  0.367  0.398  0.580-  17 1.55  47 1.55  32 1.56  71 1.56
 126  0.371  0.401  0.914-  48 1.55  18 1.55  33 1.55  72 1.56
 127  0.002  0.999  0.305-  76 0.98
 128  0.004  0.006  0.632-  77 0.98
 129  0.001  0.001  0.972-  78 0.98
 130  0.002  0.001  0.139-  73 0.98
 131  0.005  0.011  0.494-  74 0.99
 132  0.999  0.999  0.806-  75 0.98
 133  0.876  0.853  0.461-  74 1.04
 

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 =    133
   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   7
 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 =  Ca5 H O13 P3                            

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

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  15.58 15.58 33.81*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    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  = 0.5000    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.               =      12.32        83.13
  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



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


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


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


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

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05234420  0.03022094  0.00000000       0.250
   0.00000000  0.06044188  0.00000000       0.250
   0.05234420  0.09066282  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.34017719  0.08507143  0.02066159
   0.31250903  0.07568872  0.35714287
   0.33800336  0.08369372  0.68724318
   0.65275852  0.91278030  0.30871431
   0.66029676  0.91480995  0.64010559
   0.65397955  0.91345764  0.97469741
   0.92162663  0.25683947  0.02120536
   0.93047730  0.24562954  0.35770276
   0.91663067  0.25498251  0.68786937
   0.09459797  0.73948598  0.30665462
   0.07777046  0.74544200  0.63892212
   0.08859558  0.74220186  0.97418137
   0.74514867  0.66224080  0.02041494
   0.75285681  0.66829346  0.35333348
   0.74208461  0.65767101  0.68778992
   0.26915882  0.36005327  0.30991487
   0.25631649  0.34043890  0.64043571
   0.26211095  0.34932900  0.97479968
   0.66631929  0.92336462  0.18808547
   0.64617466  0.91221512  0.51910254
   0.66223647  0.91879627  0.85407440
   0.35270651  0.09064666  0.14132374
   0.34857109  0.09117463  0.47613493
   0.34653510  0.08638503  0.80780064
   0.08754708  0.74575476  0.18625949
   0.08928737  0.73858543  0.51838048
   0.08442931  0.74367787  0.85352690
   0.91299218  0.26258438  0.14174171
   0.90886497  0.26003413  0.47672190
   0.91143965  0.26122011  0.80842702
   0.25498922  0.33206319  0.18935204
   0.25580935  0.34105948  0.51982556
   0.25647270  0.33963869  0.85414915
   0.74385705  0.65509904  0.14100028
   0.75376820  0.67705007  0.47289175
   0.74044200  0.65272869  0.80833515
   0.15761039  0.48826661  0.08164392
   0.15608934  0.48945923  0.41658517
   0.15461135  0.48611831  0.74761035
   0.84939372  0.51591729  0.24666178
   0.84377011  0.51293226  0.57784812
   0.84655894  0.51395150  0.91402726
   0.51617535  0.67084723  0.08131440
   0.51732798  0.67325447  0.41274403
   0.51337843  0.66820337  0.74781054
   0.48969239  0.33426996  0.24905765
   0.48707013  0.33268569  0.57973718
   0.48813281  0.33334563  0.91382146
   0.33524216  0.84798467  0.08026307
   0.33047208  0.84763919  0.41421725
   0.33036962  0.84462551  0.74655889
   0.67351657  0.15928038  0.24969640
   0.66563775  0.15359355  0.58113255
   0.66895805  0.15600970  0.91456625
   0.59147730  0.12719130  0.07807110
   0.57936208  0.12936519  0.40687661
   0.58741130  0.12381850  0.74494400
   0.41519593  0.88070056  0.24597757
   0.40923543  0.87434592  0.58390220
   0.41280211  0.87657822  0.91249714
   0.87833117  0.46581800  0.07823699
   0.87528516  0.45662316  0.40871944
   0.87587653  0.46462327  0.74479837
   0.12718351  0.53518936  0.24410049
   0.12402018  0.53729587  0.58309654
   0.12594586  0.53718093  0.91283637
   0.53798525  0.41373623  0.07961155
   0.54772754  0.42282331  0.41554974
   0.53473930  0.41073218  0.74653475
   0.46707717  0.59079056  0.24280485
   0.46166312  0.58680726  0.58004425
   0.46497746  0.58967359  0.91200999
   0.00243304  0.00184806  0.09210958
   0.96890476  0.96915188  0.44967510
   0.99899948  0.99979230  0.75895203
   0.00226833  0.00084066  0.25785065
   0.99769092  0.00028856  0.58452444
   0.00131920  0.00122971  0.92469649
   0.25219610  0.25232521  0.07947697
   0.26483599  0.27040259  0.41367189
   0.24947203  0.24965004  0.74820624
   0.75214134  0.75278629  0.24410340
   0.74460956  0.74528437  0.58445389
   0.75049973  0.75078930  0.91352136
   0.75204894  0.00206850  0.07920990
   0.73094483  0.00243822  0.41347048
   0.74964930  0.00068959  0.74808085
   0.25203952  0.00254369  0.24443011
   0.25276620  0.00021657  0.58185086
   0.25168405  0.00104919  0.91348596
   0.00208113  0.75146367  0.07859818
   0.02085220  0.73511350  0.41083552
   0.00001536  0.75030357  0.74765722
   0.00117307  0.25008370  0.24528891
   0.99822887  0.25516548  0.58251037
   0.00122932  0.25165214  0.91375904
   0.33668020  0.66716888  0.32807843
   0.33265884  0.66405429  0.66635479
   0.33573953  0.66761717  0.99679199
   0.67151270  0.34370041  0.32720825
   0.66537080  0.33450696  0.66396935
   0.66793075  0.33610082  0.99566516
   0.66975975  0.33405367  0.16227580
   0.66512383  0.32597419  0.49794660
   0.66782774  0.33310674  0.83116421
   0.33639326  0.67234903  0.16111561
   0.33544409  0.67157134  0.49880884
   0.33292968  0.66775436  0.83040709
   0.40267466  0.03302645  0.07987670
   0.39090346  0.03178330  0.41342799
   0.39861568  0.03000992  0.74686988
   0.60394157  0.97373524  0.24777902
   0.59794931  0.96849911  0.58148648
   0.60164258  0.97096607  0.91401355
   0.97232984  0.37103143  0.08051547
   0.97243889  0.36506890  0.41485492
   0.96931780  0.36938201  0.74741544
   0.03468338  0.63127726  0.24534411
   0.02904814  0.63106373  0.57998900
   0.03155845  0.63166139  0.91370097
   0.63309887  0.60254443  0.08045784
   0.63900666  0.61121989  0.41264392
   0.62988183  0.59938438  0.74809932
   0.37239897  0.40230381  0.24720864
   0.36749271  0.39770432  0.58031947
   0.37050681  0.40081117  0.91370560
   0.00171048  0.99901152  0.30492496
   0.00354875  0.00603779  0.63165646
   0.00149823  0.00125598  0.97189026
   0.00208994  0.00121370  0.13927394
   0.00502756  0.01149081  0.49384033
   0.99909090  0.99945268  0.80617919
   0.87623981  0.85305947  0.46084147
 
 position of ions in cartesian coordinates  (Angst):
   2.84311797  0.70374574  0.42840884
   2.62363995  0.62612810  7.40519696
   2.82893317  0.69234881 14.24967840
   1.87574136  7.55089300  6.40105245
   1.93805406  7.56768315 13.27230165
   1.88416986  7.55649621 20.20991268
   7.57683636  2.12468148  0.43968350
   7.71491885  2.03194829  7.41680591
   7.53798312  2.10931992 14.26266217
  -2.62822829  6.11733134  6.35834570
  -2.81741368  6.16660194 13.24776302
  -2.69853533  6.13979819 20.19921281
   3.95486282  5.47832755  0.42329451
   3.99958414  5.52839762  7.32621082
   3.94742009  5.44052431 14.26101478
   0.85140458  2.97850836  6.42594556
   0.82241238  2.81625019 13.27914654
   0.83530217  2.88979276 20.21203318
   1.95472444  7.63845081  3.89986773
   1.81555074  7.54621757 10.76335780
   1.93754345  7.60065962 17.70884879
   2.93617219  0.74986634  2.93028428
   2.89414841  0.75423393  9.87244380
   2.89757582  0.71461238 16.74938324
  -2.72551967  6.16918923  3.86200670
  -2.67465480  6.10988157 10.74838615
  -2.74538169  6.15200839 17.69749657
   7.46692056  2.17220569  2.93895070
   7.43967707  2.15110901  9.88461425
   7.45860649  2.16091989 16.76237095
   0.84973712  2.74696290  3.92612935
   0.81460416  2.82138390 10.77834924
   0.82772643  2.80963051 17.71039873
   3.97663463  5.41924795  2.92357733
   3.96646767  5.60083590  9.80519793
   3.95533454  5.39963946 16.76046599
  -0.82648042  4.03914164  1.69284997
  -0.84670574  4.04900748  8.63770631
  -0.84486732  4.02137005 15.50136455
   5.64948034  4.26787943  5.11442123
   5.61001949  4.24318601 11.98142091
   5.63179088  4.25161759 18.95194444
   1.72656887  5.54952345  1.68601743
   1.72608175  5.56943715  8.55806195
   1.71247951  5.52765235 15.50551545
   3.08111884  2.76521824  5.16409839
   3.06363717  2.75211247 12.02058973
   3.07063623  2.75757173 18.94767715
  -0.84775556  7.01487699  1.66421864
  -0.89167010  7.01201904  8.58860838
  -0.87825516  6.98708860 15.47956296
   5.67280011  1.31763265  5.17734271
   5.62470112  1.27058882 12.04952220
   5.64487738  1.29057623 18.96312003
   5.04240806  1.05217861  1.61876915
   4.91629901  1.07016188  8.43640370
   5.01967778  1.02427742 15.44607906
  -0.24027831  7.28551627  5.10023437
  -0.26686371  7.23294808 12.10694958
  -0.24345585  7.25141455 18.92021799
   6.16517356  3.85343751  1.62220874
   6.17999286  3.77737404  8.47461387
   6.14743253  3.84355423 15.44305950
  -1.34122951  4.42730590  5.06131390
  -1.38150700  4.44473184 12.09024464
  -1.36256357  4.44378098 18.92725176
   3.16288274  3.42259575  1.65070965
   3.21254190  3.49776786  8.61623703
   3.14622438  3.39774508 15.47906237
   1.63993228  4.88726180  5.03444938
   1.60724100  4.85431030 12.02695673
   1.62521028  4.87802182 18.91011724
   0.01441431  0.01528793  1.90985077
   4.62638463  8.01722182  9.32381110
   4.76751313  8.27069194 15.73652925
   0.01765242  0.00695429  5.34641740
   9.52872157  0.00238705 12.11985154
   0.00672805  0.01017265 19.17316596
   1.20389166  2.08733765  1.64791921
   1.23829091  2.23688116  8.57730062
   1.19064769  2.06520756 15.51372011
   3.58920556  6.22735697  5.06137422
   3.55309052  6.16529799 12.11838866
   3.58306239  6.21083702 18.94145477
   7.17380978  0.01711146  1.64238175
   6.97045421  0.02016999  8.57312453
   7.15747389  0.00570454 15.51112017
   2.39537205  0.02104247  5.06814853
   2.41342792  0.00179157 12.06441603
   2.39911442  0.00867936 18.94072068
  -3.56917001  6.21641572  1.62969794
  -3.31177615  6.08116039  8.51848975
  -3.58336177  6.20681885 15.50233638
  -1.18321401  2.06879497  5.08595528
   8.31654801  2.11083348 12.07809064
  -1.19016767  2.08176975 18.94638300
   0.02957115  5.51909462  6.80255871
   0.00603401  5.49332948 13.81656694
   0.01844467  5.52280308 20.66803381
   4.77285432  2.84323078  6.78451587
   4.75809458  2.76717878 13.76710605
   4.77493517  2.78036387 20.64466952
   4.80218348  2.76342900  3.36471583
   4.79648863  2.69659221 10.32469893
   4.78825123  2.75559557 17.23381625
   0.00208946  5.56194696  3.34065969
  -0.00326286  5.55551360 10.34257699
  -0.00905067  5.52393793 17.21811776
   3.68867445  0.27320836  1.65620739
   3.58217152  0.26292447  8.57224354
   3.66430962  0.24825434 15.48601122
   1.11830870  8.05513728  5.13758661
   1.08607782  8.01182184 12.05686080
   1.10957414  8.03222957 18.95166004
   7.51577159  3.06932416  1.66945198
   7.54529074  3.01999970  8.60183019
   7.49487790  3.05567946 15.49732324
  -2.68372847  5.22218437  5.08709974
  -2.73653734  5.22041800 12.02581125
  -2.71541300  5.22536210 18.94517896
   3.16966017  4.98449463  1.66825720
   3.18465761  5.05626166  8.55598624
   3.15402306  4.95835343 15.51150313
   1.63577875  3.32802213  5.12575999
   1.61088088  3.28997325 12.03266342
   1.62483357  3.31567435 18.94527492
  -4.75501834  8.26423302  6.32248199
   0.00506130  0.04994708 13.09711279
   0.00831270  0.01038998 20.15170756
   0.01416674  0.01004020  2.88778254
  -0.00685691  0.09505667 10.23955734
   4.77000835  8.26788252 16.71576311
   4.29570100  7.05685778  9.55534072
 


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


 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   :      61463.77 KBytes
  max/ min on nodes  :       5766.12       4791.63


 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    75915. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24953. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. kBytes
   wavefun   :       9654. 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     865.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator          944
 Maximum index for augmentation-charges          705 (set IRDMAX)


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


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

 FEWALD executed in parallel
    FEWALD:  cpu time    0.03: real time    0.03


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


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.55: real time    1.57
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.65

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8234129E+04  (-0.3897231E+05)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -16157.38066304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.10010717
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.05316530
  eigenvalues    EBANDS =      -247.24545189
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      8234.12875007 eV

  energy without entropy =     8234.18191537  energy(sigma->0) =     8234.15533272


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




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


     EDDAV:  cpu time    1.73: real time    1.74
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.73: real time    1.74

 eigenvalue-minimisations  :  4932
 total energy-change (2. order) :-0.8465082E+04  (-0.8207563E+04)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -16157.38066304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.10010717
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8712.38031867
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -230.95295141 eV

  energy without entropy =     -230.95295141  energy(sigma->0) =     -230.95295141


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




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


     EDDAV:  cpu time    1.70: real time    1.76
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.76

 eigenvalue-minimisations  :  4986
 total energy-change (2. order) :-0.7712683E+03  (-0.7678495E+03)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -16157.38066304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.10010717
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9483.64866467
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1002.22129742 eV

  energy without entropy =    -1002.22129742  energy(sigma->0) =    -1002.22129742


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




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


     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  :  6057
 total energy-change (2. order) :-0.4145754E+02  (-0.4137295E+02)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -16157.38066304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.10010717
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9525.10620006
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1043.67883280 eV

  energy without entropy =    -1043.67883280  energy(sigma->0) =    -1043.67883280


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




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


     EDDAV:  cpu time    2.39: real time    2.40
       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    2.44: real time    2.45

 eigenvalue-minimisations  :  7362
 total energy-change (2. order) :-0.3748142E+01  (-0.3747028E+01)
 number of electron     864.0000026 magnetization 
 augmentation part      135.4747683 magnetization 

 Broyden mixing:
  rms(total) = 0.10096E+02    rms(broyden)= 0.10091E+02
  rms(prec ) = 0.10444E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -16157.38066304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.10010717
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9528.85434198
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1047.42697472 eV

  energy without entropy =    -1047.42697472  energy(sigma->0) =    -1047.42697472


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.23
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.16: real time    1.17

 eigenvalue-minimisations  :  4239
 total energy-change (2. order) : 0.1046767E+03  (-0.5657856E+02)
 number of electron     864.0000028 magnetization 
 augmentation part      125.4565895 magnetization 

 Broyden mixing:
  rms(total) = 0.43626E+01    rms(broyden)= 0.43612E+01
  rms(prec ) = 0.44058E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2878
  1.2878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17210.90939236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3622.35828130
  PAW double counting   =     69471.44489789   -69316.85841957
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8291.35970328
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.75030003 eV

  energy without entropy =     -942.75030003  energy(sigma->0) =     -942.75030003


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.01: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       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  :  5732
 total energy-change (2. order) : 0.4455187E+00  (-0.3065706E+01)
 number of electron     864.0000028 magnetization 
 augmentation part      123.2591750 magnetization 

 Broyden mixing:
  rms(total) = 0.18696E+01    rms(broyden)= 0.18692E+01
  rms(prec ) = 0.18985E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6034
  1.1825  2.0242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17304.13378282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3630.14316929
  PAW double counting   =     86624.83204382   -86559.29465557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8116.42559207
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.30478135 eV

  energy without entropy =     -942.30478135  energy(sigma->0) =     -942.30478135


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4600
 total energy-change (2. order) : 0.1042786E+00  (-0.1164329E+01)
 number of electron     864.0000027 magnetization 
 augmentation part      123.9257369 magnetization 

 Broyden mixing:
  rms(total) = 0.37534E+00    rms(broyden)= 0.37520E+00
  rms(prec ) = 0.40308E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5608
  2.3670  1.1577  1.1577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17227.15392618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.49067359
  PAW double counting   =     99593.07463836   -99586.60345626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8129.58246823
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -942.20050272 eV

  energy without entropy =     -942.20050272  energy(sigma->0) =     -942.20050272


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.30

 eigenvalue-minimisations  :  4986
 total energy-change (2. order) : 0.3122400E+00  (-0.2512734E+00)
 number of electron     864.0000027 magnetization 
 augmentation part      123.2540235 magnetization 

 Broyden mixing:
  rms(total) = 0.12288E+00    rms(broyden)= 0.12275E+00
  rms(prec ) = 0.12672E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5486
  1.0717  1.0717  2.1805  1.8705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17313.03869169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72364822
  PAW double counting   =    102349.45453338  -102355.59754451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.00424409
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.88826270 eV

  energy without entropy =     -941.88826270  energy(sigma->0) =     -941.88826270


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.23: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.64: real time    1.65

 eigenvalue-minimisations  :  7128
 total energy-change (2. order) :-0.3557636E-01  (-0.3684187E-01)
 number of electron     864.0000027 magnetization 
 augmentation part      123.0456082 magnetization 

 Broyden mixing:
  rms(total) = 0.75890E-01    rms(broyden)= 0.75872E-01
  rms(prec ) = 0.79017E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6969
  2.5869  2.5869  1.1111  1.1111  1.0883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17315.02298562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.70909437
  PAW double counting   =    101877.74417340  -101880.89341463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.03474258
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.92383906 eV

  energy without entropy =     -941.92383906  energy(sigma->0) =     -941.92383906


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.56: real time    1.57

 eigenvalue-minimisations  :  6559
 total energy-change (2. order) :-0.1529814E-01  (-0.1382116E-01)
 number of electron     864.0000027 magnetization 
 augmentation part      123.0420888 magnetization 

 Broyden mixing:
  rms(total) = 0.29045E-01    rms(broyden)= 0.29017E-01
  rms(prec ) = 0.30631E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6361
  2.6544  2.4330  1.6343  1.0651  1.0651  0.9645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17314.74736892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.50536890
  PAW double counting   =    101566.23250243  -101565.74118002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.76249558
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.93913720 eV

  energy without entropy =     -941.93913720  energy(sigma->0) =     -941.93913720


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.26: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.67: real time    1.68

 eigenvalue-minimisations  :  7355
 total energy-change (2. order) :-0.2446019E-02  (-0.4520819E-02)
 number of electron     864.0000027 magnetization 
 augmentation part      122.9533025 magnetization 

 Broyden mixing:
  rms(total) = 0.13286E-01    rms(broyden)= 0.13276E-01
  rms(prec ) = 0.13835E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7563
  2.9251  2.9251  2.4796  1.0464  1.0464  0.9356  0.9356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17320.68448498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89979200
  PAW double counting   =    101741.20829787  -101740.37973101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.55949309
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94158322 eV

  energy without entropy =     -941.94158322  energy(sigma->0) =     -941.94158322


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.27
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.67: real time    1.73

 eigenvalue-minimisations  :  7363
 total energy-change (2. order) :-0.1510546E-02  (-0.1627452E-02)
 number of electron     864.0000027 magnetization 
 augmentation part      122.9222618 magnetization 

 Broyden mixing:
  rms(total) = 0.51037E-02    rms(broyden)= 0.50978E-02
  rms(prec ) = 0.52639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7403
  3.6822  2.6584  2.4531  1.0503  1.0511  1.0511  0.9880  0.9880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17322.48917784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97060105
  PAW double counting   =    101795.44083860  -101793.05537118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.38402038
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94309377 eV

  energy without entropy =     -941.94309377  energy(sigma->0) =     -941.94309377


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.28: real time    1.28
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.69: real time    1.70

 eigenvalue-minimisations  :  7503
 total energy-change (2. order) :-0.4557842E-03  (-0.5154306E-03)
 number of electron     864.0000027 magnetization 
 augmentation part      122.9025925 magnetization 

 Broyden mixing:
  rms(total) = 0.24668E-02    rms(broyden)= 0.24618E-02
  rms(prec ) = 0.25954E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7058
  3.9436  2.7835  2.3880  1.4025  1.0543  1.0543  0.9567  0.9567  0.8127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.54892282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02442430
  PAW double counting   =    101773.73950290  -101770.72161197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.01097796
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94354955 eV

  energy without entropy =     -941.94354955  energy(sigma->0) =     -941.94354955


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.28: real time    1.28
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.69: real time    1.69

 eigenvalue-minimisations  :  7483
 total energy-change (2. order) :-0.1340557E-03  (-0.1539745E-03)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8962872 magnetization 

 Broyden mixing:
  rms(total) = 0.11948E-02    rms(broyden)= 0.11921E-02
  rms(prec ) = 0.12254E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7117
  4.4817  2.8257  2.3723  1.6762  1.0517  1.0517  0.9929  0.9450  0.9450  0.7745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.42453162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00967379
  PAW double counting   =    101774.22132132  -101770.96721813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.35696496
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94368361 eV

  energy without entropy =     -941.94368361  energy(sigma->0) =     -941.94368361


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.27: real time    1.28
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.68: real time    1.70

 eigenvalue-minimisations  :  7493
 total energy-change (2. order) :-0.6220308E-04  (-0.6159087E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8904174 magnetization 

 Broyden mixing:
  rms(total) = 0.60199E-03    rms(broyden)= 0.59997E-03
  rms(prec ) = 0.64057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7821
  4.6963  2.8237  2.4704  1.9651  1.9651  1.0600  1.0600  0.9826  0.9433  0.9433
  0.6930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.55044810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01390418
  PAW double counting   =    101779.15680270  -101775.70378975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.43425084
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94374581 eV

  energy without entropy =     -941.94374581  energy(sigma->0) =     -941.94374581


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.24: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.65

 eigenvalue-minimisations  :  7088
 total energy-change (2. order) :-0.1342426E-04  (-0.1204234E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8872431 magnetization 

 Broyden mixing:
  rms(total) = 0.38530E-03    rms(broyden)= 0.38450E-03
  rms(prec ) = 0.41328E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7440
  4.5088  2.9451  2.7091  2.4634  1.7263  1.0460  1.0460  1.0348  0.9761  0.9761
  0.8032  0.6935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.62024019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01863386
  PAW double counting   =    101782.27695003  -101778.75588019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.43725874
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94375923 eV

  energy without entropy =     -941.94375923  energy(sigma->0) =     -941.94375923


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  6470
 total energy-change (2. order) :-0.3230976E-05  (-0.3855530E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8867684 magnetization 

 Broyden mixing:
  rms(total) = 0.30203E-03    rms(broyden)= 0.30181E-03
  rms(prec ) = 0.31738E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7533
  5.0418  3.2443  2.7059  2.4264  1.8492  1.0444  1.0444  1.0945  0.9838  0.9838
  0.8448  0.8448  0.6854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.55547498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01473529
  PAW double counting   =    101780.58700030  -101777.06807937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.49597970
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94376246 eV

  energy without entropy =     -941.94376246  energy(sigma->0) =     -941.94376246


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




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       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  :  5496
 total energy-change (2. order) :-0.3347581E-05  (-0.1162245E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8862935 magnetization 

 Broyden mixing:
  rms(total) = 0.16816E-03    rms(broyden)= 0.16803E-03
  rms(prec ) = 0.17597E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  4.0509  3.2193  2.8236  2.4332  1.8059  1.1908  1.1908  1.0527  1.0527  1.0362
  0.9753  0.9753  0.7787  0.6706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.57949174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01526099
  PAW double counting   =    101781.38078171  -101777.80818037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.52617240
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94376581 eV

  energy without entropy =     -941.94376581  energy(sigma->0) =     -941.94376581


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.39: real time    1.39

 eigenvalue-minimisations  :  5154
 total energy-change (2. order) : 0.1458640E-05  (-0.9244057E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8865595 magnetization 

 Broyden mixing:
  rms(total) = 0.34687E-03    rms(broyden)= 0.34684E-03
  rms(prec ) = 0.35630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5537
  4.0542  3.2295  2.8261  2.4318  1.8068  1.1974  1.1974  1.0529  1.0529  1.0354
  0.9750  0.9750  0.7791  0.6707  0.0214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.52454277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01276091
  PAW double counting   =    101780.48663596  -101776.96874765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.52390680
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94376435 eV

  energy without entropy =     -941.94376435  energy(sigma->0) =     -941.94376435


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




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) :-0.3305904E-06  (-0.1452847E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8865595 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.49436448
  -Hartree energ DENC   =    -17323.53397313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01324174
  PAW double counting   =    101780.66335882  -101777.13668016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.52374795
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94376468 eV

  energy without entropy =     -941.94376468  energy(sigma->0) =     -941.94376468


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




 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 -71.2838       2 -71.8188       3 -71.3805       4 -71.5371       5 -71.5590
       6 -71.2176       7 -71.2669       8 -71.7865       9 -71.3994      10 -71.6023
      11 -71.4842      12 -71.2200      13 -71.2872      14 -71.8463      15 -71.4396
      16 -71.5699      17 -71.5147      18 -71.2060      19 -71.4681      20 -71.6234
      21 -71.2501      22 -71.3086      23 -71.7539      24 -71.2802      25 -71.5029
      26 -71.6174      27 -71.2499      28 -71.2958      29 -71.7821      30 -71.3036
      31 -71.4635      32 -71.6375      33 -71.2467      34 -71.3115      35 -72.2006
      36 -71.3116      37 -71.5175      38 -72.0130      39 -71.5893      40 -71.7652
      41 -71.7928      42 -71.4575      43 -71.5252      44 -72.0415      45 -71.6026
      46 -71.7675      47 -71.7777      48 -71.4560      49 -71.5285      50 -72.0438
      51 -71.5743      52 -71.7341      53 -71.8266      54 -71.4591      55 -71.5014
      56 -72.0937      57 -71.5424      58 -71.7092      59 -71.7863      60 -71.4378
      61 -71.4879      62 -72.0674      63 -71.5547      64 -71.7223      65 -71.7592
      66 -71.4395      67 -71.5017      68 -72.1658      69 -71.5591      70 -71.7162
      71 -71.8092      72 -71.4343      73 -70.9821      74 -73.4179      75 -70.9956
      76 -71.2777      77 -71.4762      78 -70.9151      79 -44.3924      80 -45.2408
      81 -44.4106      82 -44.5780      83 -44.7493      84 -44.3154      85 -44.3841
      86 -45.0013      87 -44.4183      88 -44.6101      89 -44.6527      90 -44.3182
      91 -44.3729      92 -45.1536      93 -44.4300      94 -44.6145      95 -44.6371
      96 -44.3170      97 -45.0640      98 -44.7994      99 -44.6532     100 -44.9257
     101 -44.8018     102 -44.5627     103 -44.8105     104 -45.1243     105 -44.6855
     106 -44.6914     107 -45.0221     108 -44.6050     109 -86.3395     110 -86.8581
     111 -86.3815     112 -86.5467     113 -86.6290     114 -86.2767     115 -86.3302
     116 -86.8405     117 -86.3949     118 -86.5743     119 -86.6000     120 -86.2762
     121 -86.3414     122 -86.9890     123 -86.4097     124 -86.5637     125 -86.6200
     126 -86.2719     127 -36.0845     128 -36.2284     129 -35.6404     130 -35.7209
     131 -36.9563     132 -35.6886     133 -36.3038
 
 
 
 E-fermi :   2.3072     XC(G=0): -10.0027     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3607      2.00000
      2     -36.2845      2.00000
      3     -36.2365      2.00000
      4     -36.1728      2.00000
      5     -36.1360      2.00000
      6     -36.1329      2.00000
      7     -36.0572      2.00000
      8     -35.9188      2.00000
      9     -35.9188      2.00000
     10     -35.9186      2.00000
     11     -35.8786      2.00000
     12     -35.8154      2.00000
     13     -35.7958      2.00000
     14     -35.7813      2.00000
     15     -35.7680      2.00000
     16     -35.7638      2.00000
     17     -35.7376      2.00000
     18     -35.7338      2.00000
     19     -35.7225      2.00000
     20     -35.7050      2.00000
     21     -35.6825      2.00000
     22     -35.5541      2.00000
     23     -35.5439      2.00000
     24     -35.5358      2.00000
     25     -35.5154      2.00000
     26     -35.5080      2.00000
     27     -35.4980      2.00000
     28     -35.4435      2.00000
     29     -35.4410      2.00000
     30     -35.4399      2.00000
     31     -18.6727      2.00000
     32     -18.5549      2.00000
     33     -18.5403      2.00000
     34     -18.3586      2.00000
     35     -18.3166      2.00000
     36     -18.3031      2.00000
     37     -18.2729      2.00000
     38     -18.2399      2.00000
     39     -18.2122      2.00000
     40     -18.1683      2.00000
     41     -18.1289      2.00000
     42     -18.0753      2.00000
     43     -18.0720      2.00000
     44     -18.0523      2.00000
     45     -18.0179      2.00000
     46     -18.0092      2.00000
     47     -17.9739      2.00000
     48     -17.8921      2.00000
     49     -17.8914      2.00000
     50     -17.6639      2.00000
     51     -17.5643      2.00000
     52     -17.5467      2.00000
     53     -17.5109      2.00000
     54     -17.4802      2.00000
     55     -17.4426      2.00000
     56     -17.4265      2.00000
     57     -17.3856      2.00000
     58     -17.3714      2.00000
     59     -17.3475      2.00000
     60     -17.3137      2.00000
     61     -17.3078      2.00000
     62     -17.2957      2.00000
     63     -17.2796      2.00000
     64     -17.2633      2.00000
     65     -17.2421      2.00000
     66     -17.2041      2.00000
     67     -17.1911      2.00000
     68     -17.1676      2.00000
     69     -17.1635      2.00000
     70     -17.1527      2.00000
     71     -17.1383      2.00000
     72     -17.1260      2.00000
     73     -17.1124      2.00000
     74     -17.0954      2.00000
     75     -17.0890      2.00000
     76     -17.0813      2.00000
     77     -17.0679      2.00000
     78     -17.0524      2.00000
     79     -17.0374      2.00000
     80     -17.0333      2.00000
     81     -17.0313      2.00000
     82     -17.0211      2.00000
     83     -17.0175      2.00000
     84     -17.0108      2.00000
     85     -16.9776      2.00000
     86     -16.9737      2.00000
     87     -16.9698      2.00000
     88     -16.9617      2.00000
     89     -16.9529      2.00000
     90     -16.9456      2.00000
     91     -16.9364      2.00000
     92     -16.9269      2.00000
     93     -16.9223      2.00000
     94     -16.9126      2.00000
     95     -16.8773      2.00000
     96     -16.8754      2.00000
     97     -16.8692      2.00000
     98     -16.8626      2.00000
     99     -16.8558      2.00000
    100     -16.8370      2.00000
    101     -16.8315      2.00000
    102     -16.8265      2.00000
    103     -16.8196      2.00000
    104     -16.8054      2.00000
    105     -16.7971      2.00000
    106     -16.7796      2.00000
    107     -16.7729      2.00000
    108     -16.7701      2.00000
    109     -16.7615      2.00000
    110     -16.7480      2.00000
    111     -16.7391      2.00000
    112     -16.7345      2.00000
    113     -16.7029      2.00000
    114     -16.6974      2.00000
    115     -16.6957      2.00000
    116     -16.6914      2.00000
    117     -16.6908      2.00000
    118     -16.6874      2.00000
    119     -16.6692      2.00000
    120     -16.6634      2.00000
    121     -16.6372      2.00000
    122     -16.6363      2.00000
    123     -16.6059      2.00000
    124     -16.6053      2.00000
    125     -16.5830      2.00000
    126     -16.5764      2.00000
    127     -16.5636      2.00000
    128     -16.5625      2.00000
    129     -16.5554      2.00000
    130     -16.5534      2.00000
    131     -16.5451      2.00000
    132     -16.4771      2.00000
    133     -16.4706      2.00000
    134     -16.4545      2.00000
    135     -16.4351      2.00000
    136     -16.4303      2.00000
    137     -16.4062      2.00000
    138     -16.3529      2.00000
    139     -16.3516      2.00000
    140     -15.7981      2.00000
    141     -15.7360      2.00000
    142     -15.6692      2.00000
    143     -15.6637      2.00000
    144     -15.5623      2.00000
    145     -15.5462      2.00000
    146     -15.5199      2.00000
    147     -15.4301      2.00000
    148     -15.4206      2.00000
    149     -15.4154      2.00000
    150     -15.3939      2.00000
    151     -15.3855      2.00000
    152     -15.3603      2.00000
    153     -15.3378      2.00000
    154     -15.3292      2.00000
    155     -15.2947      2.00000
    156     -15.2849      2.00000
    157     -15.2776      2.00000
    158     -15.2338      2.00000
    159     -15.2251      2.00000
    160     -15.2099      2.00000
    161     -15.2012      2.00000
    162     -15.1990      2.00000
    163     -15.1875      2.00000
    164     -15.1741      2.00000
    165     -15.1690      2.00000
    166     -15.1642      2.00000
    167     -15.1378      2.00000
    168     -15.1304      2.00000
    169     -15.1294      2.00000
    170     -15.0900      2.00000
    171     -15.0813      2.00000
    172     -15.0776      2.00000
    173     -15.0672      2.00000
    174     -15.0621      2.00000
    175     -15.0518      2.00000
    176     -14.9994      2.00000
    177     -14.9935      2.00000
    178     -14.9877      2.00000
    179     -14.9793      2.00000
    180     -14.9738      2.00000
    181     -14.9716      2.00000
    182     -14.9579      2.00000
    183     -14.9344      2.00000
    184     -14.9300      2.00000
    185     -14.9229      2.00000
    186     -14.8948      2.00000
    187     -14.8706      2.00000
    188     -14.8654      2.00000
    189     -14.8425      2.00000
    190     -14.8384      2.00000
    191     -14.8349      2.00000
    192     -14.7952      2.00000
    193     -14.7661      2.00000
    194     -14.7649      2.00000
    195     -14.7509      2.00000
    196     -14.5724      2.00000
    197     -14.5482      2.00000
    198     -14.4608      2.00000
    199      -6.0193      2.00000
    200      -5.4676      2.00000
    201      -5.2083      2.00000
    202      -5.1744      2.00000
    203      -5.1641      2.00000
    204      -5.1059      2.00000
    205      -4.9773      2.00000
    206      -4.9659      2.00000
    207      -4.9462      2.00000
    208      -4.9087      2.00000
    209      -4.8960      2.00000
    210      -4.8238      2.00000
    211      -4.7598      2.00000
    212      -4.7489      2.00000
    213      -4.6818      2.00000
    214      -4.6753      2.00000
    215      -4.6517      2.00000
    216      -4.5980      2.00000
    217      -4.5948      2.00000
    218      -3.7555      2.00000
    219      -3.3476      2.00000
    220      -3.2749      2.00000
    221      -3.2663      2.00000
    222      -3.1402      2.00000
    223      -3.0972      2.00000
    224      -3.0670      2.00000
    225      -3.0567      2.00000
    226      -3.0322      2.00000
    227      -3.0184      2.00000
    228      -2.9880      2.00000
    229      -2.9407      2.00000
    230      -2.9286      2.00000
    231      -2.9070      2.00000
    232      -2.8816      2.00000
    233      -2.8681      2.00000
    234      -2.8563      2.00000
    235      -2.8462      2.00000
    236      -2.8292      2.00000
    237      -2.8205      2.00000
    238      -2.7916      2.00000
    239      -2.7863      2.00000
    240      -2.7585      2.00000
    241      -2.7545      2.00000
    242      -2.7414      2.00000
    243      -2.7261      2.00000
    244      -2.7083      2.00000
    245      -2.6606      2.00000
    246      -2.6532      2.00000
    247      -2.6473      2.00000
    248      -2.6355      2.00000
    249      -2.6103      2.00000
    250      -2.5883      2.00000
    251      -2.5730      2.00000
    252      -2.5574      2.00000
    253      -2.5421      2.00000
    254      -2.5255      2.00000
    255      -2.5181      2.00000
    256      -2.5074      2.00000
    257      -2.4750      2.00000
    258      -2.4587      2.00000
    259      -2.4499      2.00000
    260      -2.4402      2.00000
    261      -2.3783      2.00000
    262      -2.3715      2.00000
    263      -2.3586      2.00000
    264      -2.3519      2.00000
    265      -2.3479      2.00000
    266      -2.3208      2.00000
    267      -2.2988      2.00000
    268      -2.2932      2.00000
    269      -2.2716      2.00000
    270      -2.2010      2.00000
    271      -2.1993      2.00000
    272      -2.1806      2.00000
    273      -2.1737      2.00000
    274      -2.1554      2.00000
    275      -2.0787      2.00000
    276      -1.9761      2.00000
    277      -1.6410      2.00000
    278      -1.3532      2.00000
    279      -1.2607      2.00000
    280      -1.2025      2.00000
    281      -1.0791      2.00000
    282      -1.0541      2.00000
    283      -0.9846      2.00000
    284      -0.9743      2.00000
    285      -0.9287      2.00000
    286      -0.8999      2.00000
    287      -0.8785      2.00000
    288      -0.8729      2.00000
    289      -0.8374      2.00000
    290      -0.8180      2.00000
    291      -0.7355      2.00000
    292      -0.7276      2.00000
    293      -0.7205      2.00000
    294      -0.7054      2.00000
    295      -0.6786      2.00000
    296      -0.6648      2.00000
    297      -0.6346      2.00000
    298      -0.6231      2.00000
    299      -0.6197      2.00000
    300      -0.6000      2.00000
    301      -0.5748      2.00000
    302      -0.5587      2.00000
    303      -0.5420      2.00000
    304      -0.5183      2.00000
    305      -0.5100      2.00000
    306      -0.4916      2.00000
    307      -0.4509      2.00000
    308      -0.4397      2.00000
    309      -0.4334      2.00000
    310      -0.4157      2.00000
    311      -0.4100      2.00000
    312      -0.4050      2.00000
    313      -0.3861      2.00000
    314      -0.3809      2.00000
    315      -0.3640      2.00000
    316      -0.3518      2.00000
    317      -0.3091      2.00000
    318      -0.2949      2.00000
    319      -0.2889      2.00000
    320      -0.2808      2.00000
    321      -0.2638      2.00000
    322      -0.2547      2.00000
    323      -0.2399      2.00000
    324      -0.2321      2.00000
    325      -0.1869      2.00000
    326      -0.1819      2.00000
    327      -0.1302      2.00000
    328      -0.1274      2.00000
    329      -0.1139      2.00000
    330      -0.1069      2.00000
    331      -0.1048      2.00000
    332      -0.1015      2.00000
    333      -0.0870      2.00000
    334      -0.0662      2.00000
    335      -0.0267      2.00000
    336      -0.0143      2.00000
    337      -0.0058      2.00000
    338       0.0247      2.00000
    339       0.0824      2.00000
    340       0.0935      2.00000
    341       0.1196      2.00000
    342       0.1215      2.00000
    343       0.1426      2.00000
    344       0.1636      2.00000
    345       0.1953      2.00000
    346       0.2134      2.00000
    347       0.2206      2.00000
    348       0.2272      2.00000
    349       0.2494      2.00000
    350       0.2521      2.00000
    351       0.2590      2.00000
    352       0.2764      2.00000
    353       0.2888      2.00000
    354       0.3077      2.00000
    355       0.3594      2.00000
    356       0.3644      2.00000
    357       0.3883      2.00000
    358       0.3914      2.00000
    359       0.4025      2.00000
    360       0.4244      2.00000
    361       0.4294      2.00000
    362       0.4327      2.00000
    363       0.5052      2.00000
    364       0.5097      2.00000
    365       0.5622      2.00000
    366       0.6396      2.00000
    367       0.6403      2.00000
    368       0.7677      2.00000
    369       0.7781      2.00000
    370       0.7996      2.00000
    371       0.8119      2.00000
    372       0.8572      2.00000
    373       0.8979      2.00000
    374       0.9619      2.00000
    375       0.9792      2.00000
    376       0.9962      2.00000
    377       1.0105      2.00000
    378       1.0401      2.00000
    379       1.0527      2.00000
    380       1.0839      2.00000
    381       1.1018      2.00000
    382       1.1043      2.00000
    383       1.1092      2.00000
    384       1.1551      2.00000
    385       1.1685      2.00000
    386       1.1688      2.00000
    387       1.2136      2.00000
    388       1.2191      2.00000
    389       1.2245      2.00000
    390       1.2355      2.00000
    391       1.2506      2.00000
    392       1.2856      2.00000
    393       1.2899      2.00000
    394       1.3011      2.00000
    395       1.3282      2.00000
    396       1.3487      2.00000
    397       1.3644      2.00000
    398       1.3749      2.00000
    399       1.4188      2.00000
    400       1.4234      2.00000
    401       1.4281      2.00000
    402       1.4539      2.00000
    403       1.4570      2.00000
    404       1.4654      2.00000
    405       1.4767      2.00000
    406       1.4827      2.00000
    407       1.5064      2.00000
    408       1.5097      2.00000
    409       1.5225      2.00000
    410       1.5678      2.00000
    411       1.5733      2.00000
    412       1.5768      2.00000
    413       1.5991      2.00000
    414       1.6024      2.00000
    415       1.6397      2.00000
    416       1.6429      2.00000
    417       1.6568      2.00000
    418       1.6802      2.00000
    419       1.7252      2.00000
    420       1.7283      2.00000
    421       1.7318      2.00000
    422       1.7707      2.00000
    423       1.7821      2.00000
    424       1.8281      2.00000
    425       1.8325      2.00000
    426       1.8514      2.00000
    427       1.9009      2.00000
    428       1.9032      2.00000
    429       1.9178      2.00000
    430       1.9814      2.00000
    431       1.9844      2.00000
    432       2.0012      2.00000
    433       6.8641      0.00000
    434       7.5885      0.00000
    435       7.7131      0.00000
    436       8.1113      0.00000
    437       8.1354      0.00000
    438       8.1841      0.00000
    439       8.2327      0.00000
    440       8.4193      0.00000
    441       8.4611      0.00000
    442       8.5300      0.00000
    443       8.5345      0.00000
    444       8.5488      0.00000
    445       8.5776      0.00000
    446       8.5836      0.00000
    447       8.6004      0.00000
    448       8.6377      0.00000
    449       8.6879      0.00000
    450       8.7421      0.00000
    451       8.7487      0.00000
    452       8.7733      0.00000
    453       8.7831      0.00000
    454       8.7919      0.00000
    455       8.8300      0.00000
    456       8.8557      0.00000
    457       8.8797      0.00000
    458       8.8978      0.00000
    459       8.9119      0.00000
    460       8.9380      0.00000
    461       8.9445      0.00000
    462       8.9572      0.00000
    463       8.9689      0.00000
    464       8.9884      0.00000
    465       9.0274      0.00000
    466       9.0412      0.00000
    467       9.0646      0.00000
    468       9.0691      0.00000
    469       9.0819      0.00000
    470       9.1222      0.00000
    471       9.1370      0.00000
    472       9.1417      0.00000
    473       9.1934      0.00000
    474       9.2254      0.00000
    475       9.2389      0.00000
    476       9.2570      0.00000
    477       9.2818      0.00000
    478       9.3009      0.00000
    479       9.3130      0.00000
    480       9.3193      0.00000
    481       9.3255      0.00000
    482       9.3411      0.00000
    483       9.3746      0.00000
    484       9.3914      0.00000
    485       9.3966      0.00000
    486       9.4151      0.00000
    487       9.4371      0.00000
    488       9.4445      0.00000
    489       9.4723      0.00000
    490       9.4936      0.00000
    491       9.5089      0.00000
    492       9.5221      0.00000
    493       9.5444      0.00000
    494       9.5543      0.00000
    495       9.5788      0.00000
    496       9.6004      0.00000
    497       9.6065      0.00000
    498       9.6247      0.00000
    499       9.6515      0.00000
    500       9.6534      0.00000
    501       9.6672      0.00000
    502       9.6915      0.00000
    503       9.7047      0.00000
    504       9.7245      0.00000
    505       9.7383      0.00000
    506       9.7656      0.00000
    507       9.7886      0.00000
    508       9.7985      0.00000
    509       9.8064      0.00000
    510       9.8337      0.00000
    511       9.8522      0.00000
    512       9.8699      0.00000
    513       9.8946      0.00000
    514       9.9059      0.00000
    515       9.9249      0.00000
    516       9.9410      0.00000
    517       9.9805      0.00000
    518       9.9949      0.00000
    519      10.0246      0.00000
    520      10.0806      0.00000
    521      10.0999      0.00000
    522      10.1759      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3607      2.00000
      2     -36.2845      2.00000
      3     -36.2365      2.00000
      4     -36.1728      2.00000
      5     -36.1360      2.00000
      6     -36.1329      2.00000
      7     -36.0572      2.00000
      8     -35.9188      2.00000
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     10     -35.9186      2.00000
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    155     -15.3056      2.00000
    156     -15.2954      2.00000
    157     -15.2687      2.00000
    158     -15.2518      2.00000
    159     -15.2247      2.00000
    160     -15.2169      2.00000
    161     -15.2070      2.00000
    162     -15.1942      2.00000
    163     -15.1878      2.00000
    164     -15.1868      2.00000
    165     -15.1726      2.00000
    166     -15.1650      2.00000
    167     -15.1556      2.00000
    168     -15.1361      2.00000
    169     -15.1212      2.00000
    170     -15.0911      2.00000
    171     -15.0830      2.00000
    172     -15.0734      2.00000
    173     -15.0528      2.00000
    174     -15.0434      2.00000
    175     -15.0394      2.00000
    176     -15.0230      2.00000
    177     -15.0080      2.00000
    178     -14.9974      2.00000
    179     -14.9878      2.00000
    180     -14.9873      2.00000
    181     -14.9688      2.00000
    182     -14.9449      2.00000
    183     -14.9362      2.00000
    184     -14.9184      2.00000
    185     -14.8973      2.00000
    186     -14.8875      2.00000
    187     -14.8766      2.00000
    188     -14.8663      2.00000
    189     -14.8563      2.00000
    190     -14.8252      2.00000
    191     -14.8087      2.00000
    192     -14.7995      2.00000
    193     -14.7754      2.00000
    194     -14.7621      2.00000
    195     -14.7310      2.00000
    196     -14.5563      2.00000
    197     -14.5400      2.00000
    198     -14.4646      2.00000
    199      -6.0225      2.00000
    200      -5.3540      2.00000
    201      -5.2963      2.00000
    202      -5.1839      2.00000
    203      -5.0974      2.00000
    204      -5.0483      2.00000
    205      -4.9967      2.00000
    206      -4.9747      2.00000
    207      -4.9444      2.00000
    208      -4.9218      2.00000
    209      -4.8908      2.00000
    210      -4.8182      2.00000
    211      -4.7906      2.00000
    212      -4.7725      2.00000
    213      -4.7061      2.00000
    214      -4.6874      2.00000
    215      -4.6652      2.00000
    216      -4.6086      2.00000
    217      -4.5433      2.00000
    218      -3.7537      2.00000
    219      -3.5213      2.00000
    220      -3.3580      2.00000
    221      -3.2527      2.00000
    222      -3.2504      2.00000
    223      -3.1424      2.00000
    224      -3.1187      2.00000
    225      -3.0838      2.00000
    226      -3.0606      2.00000
    227      -3.0453      2.00000
    228      -3.0097      2.00000
    229      -2.9937      2.00000
    230      -2.9670      2.00000
    231      -2.9596      2.00000
    232      -2.9257      2.00000
    233      -2.9036      2.00000
    234      -2.8784      2.00000
    235      -2.8520      2.00000
    236      -2.8354      2.00000
    237      -2.7939      2.00000
    238      -2.7735      2.00000
    239      -2.7609      2.00000
    240      -2.7487      2.00000
    241      -2.7302      2.00000
    242      -2.7292      2.00000
    243      -2.7187      2.00000
    244      -2.6900      2.00000
    245      -2.6846      2.00000
    246      -2.6677      2.00000
    247      -2.6460      2.00000
    248      -2.6318      2.00000
    249      -2.6038      2.00000
    250      -2.5961      2.00000
    251      -2.5758      2.00000
    252      -2.5716      2.00000
    253      -2.5497      2.00000
    254      -2.5229      2.00000
    255      -2.5026      2.00000
    256      -2.4832      2.00000
    257      -2.4534      2.00000
    258      -2.4348      2.00000
    259      -2.4239      2.00000
    260      -2.4055      2.00000
    261      -2.3932      2.00000
    262      -2.3644      2.00000
    263      -2.3572      2.00000
    264      -2.3372      2.00000
    265      -2.2975      2.00000
    266      -2.2795      2.00000
    267      -2.2605      2.00000
    268      -2.2333      2.00000
    269      -2.2098      2.00000
    270      -2.1737      2.00000
    271      -2.1680      2.00000
    272      -2.1399      2.00000
    273      -2.1039      2.00000
    274      -2.0912      2.00000
    275      -2.0227      2.00000
    276      -1.9775      2.00000
    277      -1.6343      2.00000
    278      -1.2966      2.00000
    279      -1.2048      2.00000
    280      -1.0849      2.00000
    281      -1.0674      2.00000
    282      -1.0156      2.00000
    283      -0.9900      2.00000
    284      -0.9375      2.00000
    285      -0.9112      2.00000
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    287      -0.8413      2.00000
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    289      -0.7977      2.00000
    290      -0.7674      2.00000
    291      -0.7612      2.00000
    292      -0.7317      2.00000
    293      -0.7192      2.00000
    294      -0.7001      2.00000
    295      -0.6881      2.00000
    296      -0.6621      2.00000
    297      -0.6498      2.00000
    298      -0.6352      2.00000
    299      -0.6168      2.00000
    300      -0.6067      2.00000
    301      -0.5796      2.00000
    302      -0.5643      2.00000
    303      -0.5457      2.00000
    304      -0.5402      2.00000
    305      -0.5083      2.00000
    306      -0.4906      2.00000
    307      -0.4523      2.00000
    308      -0.4506      2.00000
    309      -0.4475      2.00000
    310      -0.4273      2.00000
    311      -0.3938      2.00000
    312      -0.3859      2.00000
    313      -0.3695      2.00000
    314      -0.3553      2.00000
    315      -0.3425      2.00000
    316      -0.3273      2.00000
    317      -0.3234      2.00000
    318      -0.3061      2.00000
    319      -0.2917      2.00000
    320      -0.2812      2.00000
    321      -0.2654      2.00000
    322      -0.2576      2.00000
    323      -0.2276      2.00000
    324      -0.2214      2.00000
    325      -0.2178      2.00000
    326      -0.2105      2.00000
    327      -0.1899      2.00000
    328      -0.1552      2.00000
    329      -0.1466      2.00000
    330      -0.1342      2.00000
    331      -0.1232      2.00000
    332      -0.0979      2.00000
    333      -0.0867      2.00000
    334      -0.0583      2.00000
    335      -0.0466      2.00000
    336      -0.0084      2.00000
    337      -0.0011      2.00000
    338       0.0202      2.00000
    339       0.0283      2.00000
    340       0.0493      2.00000
    341       0.0661      2.00000
    342       0.0762      2.00000
    343       0.0850      2.00000
    344       0.1315      2.00000
    345       0.1590      2.00000
    346       0.1623      2.00000
    347       0.1936      2.00000
    348       0.2081      2.00000
    349       0.2224      2.00000
    350       0.2354      2.00000
    351       0.2576      2.00000
    352       0.2733      2.00000
    353       0.3060      2.00000
    354       0.3281      2.00000
    355       0.3377      2.00000
    356       0.3716      2.00000
    357       0.4033      2.00000
    358       0.4236      2.00000
    359       0.4502      2.00000
    360       0.4702      2.00000
    361       0.4814      2.00000
    362       0.5175      2.00000
    363       0.5409      2.00000
    364       0.5598      2.00000
    365       0.6412      2.00000
    366       0.6744      2.00000
    367       0.6897      2.00000
    368       0.7073      2.00000
    369       0.7172      2.00000
    370       0.7728      2.00000
    371       0.8239      2.00000
    372       0.8724      2.00000
    373       0.9009      2.00000
    374       0.9349      2.00000
    375       0.9648      2.00000
    376       0.9906      2.00000
    377       1.0445      2.00000
    378       1.0541      2.00000
    379       1.0643      2.00000
    380       1.0851      2.00000
    381       1.1064      2.00000
    382       1.1274      2.00000
    383       1.1326      2.00000
    384       1.1657      2.00000
    385       1.1771      2.00000
    386       1.1941      2.00000
    387       1.2160      2.00000
    388       1.2170      2.00000
    389       1.2536      2.00000
    390       1.2702      2.00000
    391       1.2711      2.00000
    392       1.2914      2.00000
    393       1.3186      2.00000
    394       1.3234      2.00000
    395       1.3289      2.00000
    396       1.3417      2.00000
    397       1.3677      2.00000
    398       1.3804      2.00000
    399       1.3856      2.00000
    400       1.4028      2.00000
    401       1.4062      2.00000
    402       1.4188      2.00000
    403       1.4415      2.00000
    404       1.4524      2.00000
    405       1.4722      2.00000
    406       1.4856      2.00000
    407       1.4988      2.00000
    408       1.5073      2.00000
    409       1.5184      2.00000
    410       1.5344      2.00000
    411       1.5425      2.00000
    412       1.5565      2.00000
    413       1.5938      2.00000
    414       1.6051      2.00000
    415       1.6176      2.00000
    416       1.6270      2.00000
    417       1.6393      2.00000
    418       1.6541      2.00000
    419       1.6797      2.00000
    420       1.6851      2.00000
    421       1.6876      2.00000
    422       1.7410      2.00000
    423       1.7618      2.00000
    424       1.7801      2.00000
    425       1.8005      2.00000
    426       1.8181      2.00000
    427       1.8384      2.00000
    428       1.8462      2.00000
    429       1.9254      2.00000
    430       1.9555      2.00000
    431       1.9856      2.00000
    432       2.0362      2.00000
    433       7.2773      0.00000
    434       7.8958      0.00000
    435       7.9517      0.00000
    436       8.0636      0.00000
    437       8.1219      0.00000
    438       8.1314      0.00000
    439       8.3362      0.00000
    440       8.3637      0.00000
    441       8.4041      0.00000
    442       8.4668      0.00000
    443       8.4794      0.00000
    444       8.5292      0.00000
    445       8.5755      0.00000
    446       8.5778      0.00000
    447       8.6405      0.00000
    448       8.6579      0.00000
    449       8.6809      0.00000
    450       8.7047      0.00000
    451       8.7362      0.00000
    452       8.7609      0.00000
    453       8.7860      0.00000
    454       8.8033      0.00000
    455       8.8363      0.00000
    456       8.8519      0.00000
    457       8.8695      0.00000
    458       8.8842      0.00000
    459       8.9168      0.00000
    460       8.9474      0.00000
    461       8.9559      0.00000
    462       8.9692      0.00000
    463       8.9877      0.00000
    464       9.0164      0.00000
    465       9.0342      0.00000
    466       9.0667      0.00000
    467       9.0854      0.00000
    468       9.1214      0.00000
    469       9.1363      0.00000
    470       9.1397      0.00000
    471       9.1649      0.00000
    472       9.1796      0.00000
    473       9.2020      0.00000
    474       9.2140      0.00000
    475       9.2185      0.00000
    476       9.2288      0.00000
    477       9.2430      0.00000
    478       9.2776      0.00000
    479       9.2925      0.00000
    480       9.3060      0.00000
    481       9.3222      0.00000
    482       9.3409      0.00000
    483       9.3457      0.00000
    484       9.3559      0.00000
    485       9.3684      0.00000
    486       9.3757      0.00000
    487       9.3864      0.00000
    488       9.4218      0.00000
    489       9.4402      0.00000
    490       9.4543      0.00000
    491       9.4587      0.00000
    492       9.4830      0.00000
    493       9.4949      0.00000
    494       9.5044      0.00000
    495       9.5196      0.00000
    496       9.5478      0.00000
    497       9.5706      0.00000
    498       9.5824      0.00000
    499       9.5949      0.00000
    500       9.6014      0.00000
    501       9.6207      0.00000
    502       9.6424      0.00000
    503       9.6623      0.00000
    504       9.6770      0.00000
    505       9.6819      0.00000
    506       9.7094      0.00000
    507       9.7256      0.00000
    508       9.7311      0.00000
    509       9.7606      0.00000
    510       9.8024      0.00000
    511       9.8164      0.00000
    512       9.8197      0.00000
    513       9.8654      0.00000
    514       9.9013      0.00000
    515       9.9215      0.00000
    516       9.9469      0.00000
    517       9.9700      0.00000
    518       9.9863      0.00000
    519      10.0234      0.00000
    520      10.0819      0.00000
    521      10.1211      0.00000
    522      10.1379      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
 12.341 -15.028   0.023  -0.066  -0.044  -0.029   0.083   0.055
-15.028  18.321  -0.029   0.084   0.056   0.037  -0.106  -0.070
  0.023  -0.029  -8.521   0.026   0.020  10.243  -0.034  -0.027
 -0.066   0.084   0.026  -8.597  -0.053  -0.034  10.346   0.071
 -0.044   0.056   0.020  -0.053  -8.552  -0.027   0.071  10.286
 -0.029   0.037  10.243  -0.034  -0.027 -12.163   0.046   0.036
  0.083  -0.106  -0.034  10.346   0.071   0.046 -12.301  -0.096
  0.055  -0.070  -0.027   0.071  10.286   0.036  -0.096 -12.221
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.251   0.168  -0.037   0.110   0.074
  0.522   0.138  -0.081   0.235   0.156  -0.020   0.061   0.041
 -0.086  -0.081   2.211  -0.037  -0.045   0.263  -0.036  -0.031
  0.251   0.235  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.264  -0.031   0.081   0.308
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.377   0.081  -0.011   0.070   0.024
  0.074   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3163.90348  3163.90348  3163.90348
  Ewald  -16936.86325-16822.10548-15777.99292    27.01558    42.08946    -0.08765
  Hartree  5573.87922  5616.26492  6133.42536     6.82186    16.35582    -1.83341
  E(xc)   -4053.98113 -4053.39611 -4048.91200     0.17829     0.02520     0.05907
  Local   -1917.51585 -2053.55595 -3552.95849   -25.95215   -52.08128     3.51179
  n-local -2182.77113 -2182.42452 -2200.41049     0.52067     1.11090    -0.48725
  augment  1164.50331  1163.17076  1165.25778    -0.56483    -0.52163     0.04159
  Kinetic 15138.91237 15118.20580 15068.41012    -9.52736    -8.51102    -2.21028
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.93298   -49.93710   -49.27716    -1.50794    -1.53255    -1.00614
  in kB     -48.82811   -48.83215   -48.18681    -1.47457    -1.49864    -0.98388
  external pressure =      -48.62 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
 -----------------------------------------------------------------------------------------------
   0.951E+02 0.513E+01 0.975E+02   -.113E+03 0.427E+01 -.125E+03   0.179E+02 -.940E+01 0.270E+02   0.125E-03 -.238E-04 0.171E-03
   0.121E+03 0.231E+01 0.104E+03   -.141E+03 0.498E+01 -.130E+03   0.204E+02 -.729E+01 0.264E+02   0.320E-03 0.387E-05 -.121E-03
   0.965E+02 0.162E+01 0.959E+02   -.114E+03 0.818E+01 -.122E+03   0.174E+02 -.981E+01 0.260E+02   0.166E-03 -.472E-04 0.437E-03
   -.996E+02 -.135E+01 -.948E+02   0.116E+03 -.101E+02 0.121E+03   -.164E+02 0.114E+02 -.262E+02   -.247E-03 0.124E-03 -.635E-03
   -.925E+02 -.790E+01 -.106E+03   0.111E+03 -.149E+01 0.134E+03   -.180E+02 0.939E+01 -.274E+02   -.151E-03 0.359E-04 0.170E-03
   -.882E+02 -.110E+01 -.104E+03   0.105E+03 -.956E+01 0.131E+03   -.164E+02 0.107E+02 -.272E+02   -.111E-03 0.581E-04 -.153E-03
   -.511E+02 0.783E+02 0.979E+02   0.522E+02 -.983E+02 -.125E+03   -.106E+01 0.200E+02 0.269E+02   -.549E-04 0.118E-03 0.157E-03
   -.727E+02 0.956E+02 0.104E+03   0.768E+02 -.116E+03 -.131E+03   -.410E+01 0.209E+02 0.267E+02   -.195E-03 0.271E-03 -.134E-03
   -.497E+02 0.816E+02 0.956E+02   0.501E+02 -.102E+03 -.122E+03   -.413E+00 0.200E+02 0.260E+02   -.544E-04 0.152E-03 0.432E-03
   0.535E+02 -.827E+02 -.865E+02   -.520E+02 0.102E+03 0.112E+03   -.153E+01 -.197E+02 -.257E+02   0.601E-04 -.252E-03 -.598E-03
   0.526E+02 -.765E+02 -.105E+03   -.543E+02 0.968E+02 0.133E+03   0.165E+01 -.203E+02 -.274E+02   0.878E-04 -.151E-03 0.170E-03
   0.439E+02 -.761E+02 -.103E+03   -.430E+02 0.958E+02 0.130E+03   -.924E+00 -.197E+02 -.270E+02   0.206E-04 -.129E-03 -.143E-03
   -.412E+02 -.825E+02 0.978E+02   0.580E+02 0.927E+02 -.125E+03   -.168E+02 -.103E+02 0.272E+02   -.854E-04 -.103E-03 0.162E-03
   -.539E+02 -.936E+02 0.106E+03   0.721E+02 0.104E+03 -.133E+03   -.183E+02 -.105E+02 0.275E+02   -.161E-03 -.196E-03 -.208E-03
   -.451E+02 -.807E+02 0.936E+02   0.622E+02 0.904E+02 -.119E+03   -.172E+02 -.970E+01 0.258E+02   -.132E-03 -.957E-04 0.443E-03
   0.450E+02 0.850E+02 -.982E+02   -.624E+02 -.924E+02 0.125E+03   0.174E+02 0.742E+01 -.265E+02   0.194E-03 0.148E-03 -.608E-03
   0.396E+02 0.817E+02 -.103E+03   -.567E+02 -.918E+02 0.131E+03   0.171E+02 0.101E+02 -.278E+02   0.968E-04 0.102E-03 0.186E-03
   0.422E+02 0.763E+02 -.105E+03   -.595E+02 -.851E+02 0.132E+03   0.173E+02 0.883E+01 -.273E+02   0.106E-03 0.720E-04 -.146E-03
   -.920E+02 -.768E+01 0.987E+02   0.110E+03 -.115E+01 -.126E+03   -.176E+02 0.882E+01 0.276E+02   -.131E-03 0.294E-04 -.153E-03
   -.838E+02 -.405E+01 0.986E+02   0.999E+02 -.635E+01 -.126E+03   -.161E+02 0.104E+02 0.270E+02   -.301E-03 0.120E-03 0.525E-03
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   0.109E+02 0.220E+02 -.881E+01   -.127E+02 -.272E+02 0.101E+02   0.186E+01 0.518E+01 -.129E+01   -.124E-04 -.135E-04 0.276E-04
 -----------------------------------------------------------------------------------------------
   0.451E+01 0.459E+01 -.149E+03   -.102E-11 -.416E-12 0.728E-12   -.451E+01 -.458E+01 0.149E+03   -.273E-03 -.703E-04 0.608E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84312      0.70375      0.42841        -0.001308     -0.001096      0.000862
      2.62364      0.62613      7.40520        -0.001361     -0.000914     -0.000485
      2.82893      0.69235     14.24968        -0.003057     -0.000269     -0.000952
      1.87574      7.55089      6.40105         0.002612     -0.000276     -0.006446
      1.93805      7.56768     13.27230         0.001467     -0.000242      0.000900
      1.88417      7.55650     20.20991         0.000232     -0.001781      0.001574
      7.57684      2.12468      0.43968         0.000765      0.000666      0.001014
      7.71492      2.03195      7.41681         0.000604     -0.000724      0.004277
      7.53798      2.10932     14.26266         0.002882     -0.001554      0.002428
     -2.62823      6.11733      6.35835         0.002483      0.002834     -0.003194
     -2.81741      6.16660     13.24776        -0.002921      0.000976     -0.001160
     -2.69854      6.13980     20.19921        -0.004632     -0.002108     -0.001426
      3.95486      5.47833      0.42329         0.000499     -0.000718     -0.000992
      3.99958      5.52840      7.32621        -0.003900      0.002653      0.004822
      3.94742      5.44052     14.26101         0.000638     -0.002236     -0.005368
      0.85140      2.97851      6.42595         0.001925      0.001247     -0.000560
      0.82241      2.81625     13.27915         0.002519      0.008609      0.004843
      0.83530      2.88979     20.21203         0.001861      0.003260      0.000134
      1.95472      7.63845      3.89987         0.001033     -0.001014     -0.001562
      1.81555      7.54622     10.76336         0.000115     -0.004251     -0.002751
      1.93754      7.60066     17.70885        -0.001005     -0.000491      0.000707
      2.93617      0.74987      2.93028         0.000304      0.000671     -0.002304
      2.89415      0.75423      9.87244        -0.000826     -0.002773     -0.000298
      2.89758      0.71461     16.74938         0.002057     -0.001371      0.000986
     -2.72552      6.16919      3.86201        -0.002196     -0.001450     -0.004815
     -2.67465      6.10988     10.74839         0.001686      0.003247     -0.001464
     -2.74538      6.15201     17.69750         0.002690      0.001374     -0.001590
      7.46692      2.17221      2.93895         0.001102      0.001049     -0.000386
      7.43968      2.15111      9.88461        -0.002785      0.003852     -0.005094
      7.45861      2.16092     16.76237        -0.003037      0.000442     -0.000809
      0.84974      2.74696      3.92613        -0.005021     -0.004520     -0.004723
      0.81460      2.82138     10.77835        -0.001341      0.000165     -0.003002
      0.82773      2.80963     17.71040         0.000406     -0.004386     -0.000697
      3.97663      5.41925      2.92358        -0.001372      0.001488     -0.003493
      3.96647      5.60084      9.80520        -0.012682     -0.005316     -0.022120
      3.95533      5.39964     16.76047        -0.000105      0.005093     -0.004412
     -0.82648      4.03914      1.69285         0.003038      0.001187      0.003833
     -0.84671      4.04901      8.63771        -0.005368     -0.003145      0.001737
     -0.84487      4.02137     15.50136        -0.000191      0.002114      0.001330
      5.64948      4.26788      5.11442         0.000747      0.001509     -0.003542
      5.61002      4.24319     11.98142         0.001777     -0.001477      0.004416
      5.63179      4.25162     18.95194        -0.001434      0.000003     -0.002160
      1.72657      5.54952      1.68602         0.001448      0.000308     -0.001353
      1.72608      5.56944      8.55806         0.015408      0.000228      0.000740
      1.71248      5.52765     15.50552         0.002434      0.003150     -0.002490
      3.08112      2.76522      5.16410         0.003266     -0.000708      0.003521
      3.06364      2.75211     12.02059         0.005864      0.002882      0.002031
      3.07064      2.75757     18.94768         0.000567      0.000876     -0.000084
     -0.84776      7.01488      1.66422         0.000549     -0.001237      0.000394
     -0.89167      7.01202      8.58861        -0.000979     -0.002623     -0.004276
     -0.87826      6.98709     15.47956         0.000369      0.001024     -0.000096
      5.67280      1.31763      5.17734        -0.001889     -0.001928      0.002934
      5.62470      1.27059     12.04952        -0.001764     -0.000420      0.001895
      5.64488      1.29058     18.96312         0.000706     -0.000226      0.001563
      5.04241      1.05218      1.61877         0.000819     -0.001789     -0.000182
      4.91630      1.07016      8.43640         0.005060      0.002209     -0.000246
      5.01968      1.02428     15.44608         0.001686     -0.000077     -0.003369
     -0.24028      7.28552      5.10023        -0.003589     -0.001912      0.001208
     -0.26686      7.23295     12.10695         0.010262      0.000366      0.000231
     -0.24346      7.25141     18.92022         0.000738     -0.000632      0.002448
      6.16517      3.85344      1.62221        -0.001098     -0.000203     -0.003803
      6.17999      3.77737      8.47461         0.000960      0.000915     -0.000195
      6.14743      3.84355     15.44306         0.001434      0.002974     -0.001546
     -1.34123      4.42731      5.06131         0.006969      0.000325      0.000392
     -1.38151      4.44473     12.09024        -0.005198      0.002161     -0.000932
     -1.36256      4.44378     18.92725         0.000312     -0.001587      0.001350
      3.16288      3.42260      1.65071        -0.000757     -0.003176      0.001935
      3.21254      3.49777      8.61624         0.000955     -0.000148      0.002648
      3.14622      3.39775     15.47906         0.000838     -0.000578     -0.000426
      1.63993      4.88726      5.03445        -0.002353      0.002856     -0.003559
      1.60724      4.85431     12.02696        -0.002323      0.001854     -0.000102
      1.62521      4.87802     18.91012         0.000916     -0.001953     -0.004360
      0.01441      0.01529      1.90985         0.000783     -0.001347      0.002037
      4.62638      8.01722      9.32381         0.002117      0.001341     -0.007786
      4.76751      8.27069     15.73653         0.001408      0.000331      0.000570
      0.01765      0.00695      5.34642         0.001185      0.001357      0.002158
      9.52872      0.00239     12.11985         0.003739     -0.000359      0.000523
      0.00673      0.01017     19.17317        -0.000558     -0.001927      0.001610
      1.20389      2.08734      1.64792        -0.000892     -0.001992      0.005418
      1.23829      2.23688      8.57730         0.000604      0.002234      0.004220
      1.19065      2.06521     15.51372        -0.001352     -0.000680      0.001838
      3.58921      6.22736      5.06137        -0.002376      0.000340      0.002825
      3.55309      6.16530     12.11839         0.000798      0.001425      0.003398
      3.58306      6.21084     18.94145        -0.000396     -0.001122      0.001268
      7.17381      0.01711      1.64238         0.001386      0.000932     -0.002126
      6.97045      0.02017      8.57312        -0.004664      0.003597      0.004081
      7.15747      0.00570     15.51112         0.000702     -0.001060     -0.000891
      2.39537      0.02104      5.06815         0.001230      0.000807      0.000017
      2.41343      0.00179     12.06442        -0.005437      0.000316      0.000518
      2.39911      0.00868     18.94072         0.000876      0.000256     -0.002572
     -3.56917      6.21642      1.62970        -0.001737      0.000855     -0.000104
     -3.31178      6.08116      8.51849        -0.002516      0.000933     -0.001846
     -3.58336      6.20682     15.50234        -0.002326     -0.002323      0.001559
     -1.18321      2.06879      5.08596        -0.000670      0.002189     -0.000627
      8.31655      2.11083     12.07809         0.002338     -0.002320      0.000657
     -1.19017      2.08177     18.94638        -0.000727      0.001626     -0.002702
      0.02957      5.51909      6.80256         0.000484     -0.000638      0.000798
      0.00603      5.49333     13.81657         0.003367     -0.001737      0.000635
      0.01844      5.52280     20.66803        -0.001030     -0.000908      0.000318
      4.77285      2.84323      6.78452        -0.000510     -0.001463     -0.001624
      4.75809      2.76718     13.76711        -0.001911      0.003555      0.000112
      4.77494      2.78036     20.64467        -0.000995      0.002188     -0.001712
      4.80218      2.76343      3.36472        -0.002202     -0.002042     -0.000410
      4.79649      2.69659     10.32470         0.001889     -0.004269     -0.001537
      4.78825      2.75560     17.23382        -0.001388     -0.000128      0.000960
      0.00209      5.56195      3.34066         0.002957     -0.000485      0.000199
     -0.00326      5.55551     10.34258        -0.000902      0.000160     -0.002087
     -0.00905      5.52394     17.21812        -0.000788      0.001221      0.000686
      3.68867      0.27321      1.65621        -0.004177     -0.001148      0.002156
      3.58217      0.26292      8.57224        -0.000983      0.005947      0.000060
      3.66431      0.24825     15.48601        -0.000284      0.001197      0.005045
      1.11831      8.05514      5.13759         0.002943      0.002834      0.007381
      1.08608      8.01182     12.05686        -0.003552      0.002549      0.001804
      1.10957      8.03223     18.95166        -0.003312     -0.001444     -0.000847
      7.51577      3.06932      1.66945         0.000567     -0.001569      0.003569
      7.54529      3.02000      8.60183         0.003966     -0.000949     -0.000881
      7.49488      3.05568     15.49732        -0.003825     -0.001309      0.005627
     -2.68373      5.22218      5.08710        -0.002724      0.000619      0.001443
     -2.73654      5.22042     12.02581         0.003555     -0.001872      0.006055
     -2.71541      5.22536     18.94518         0.000404     -0.001366      0.003864
      3.16966      4.98449      1.66826        -0.002793      0.003018      0.002258
      3.18466      5.05626      8.55599         0.004473      0.006568      0.007081
      3.15402      4.95835     15.51150        -0.001634     -0.003400      0.000202
      1.63578      3.32802      5.12576        -0.003779     -0.001204      0.003377
      1.61088      3.28997     12.03266         0.000700     -0.006996     -0.000241
      1.62483      3.31567     18.94527        -0.002299     -0.000630      0.002850
     -4.75502      8.26423      6.32248        -0.000564     -0.001127     -0.002774
      0.00506      0.04995     13.09711         0.000604     -0.001502     -0.001061
      0.00831      0.01039     20.15171        -0.000396     -0.001521     -0.001058
      0.01417      0.01004      2.88778        -0.000800     -0.000865     -0.003203
     -0.00686      0.09506     10.23956         0.000229     -0.000485     -0.001481
      4.77001      8.26788     16.71576         0.000427     -0.001982      0.000196
      4.29570      7.05686      9.55534         0.000256      0.002515      0.003859
 -----------------------------------------------------------------------------------
    total drift:                               -0.000924      0.004493      0.002425


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.94376468 eV

  energy  without entropy=     -941.94376468  energy(sigma->0) =     -941.94376468
 


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -49.93298     -1.50794     -1.00614
     -1.50794    -49.93710     -1.53255
     -1.00614     -1.53255    -49.27716
  FORCES: max atom, RMS     0.026046    0.005046
  FORCE total and by dimension    0.058188    0.022120
  Stress total and by dimension   86.177289   49.937104
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.163E-03   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61463.82 KBytes
  max/ min on nodes  :       5766.30       4791.70

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   35.66: real time   35.96


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       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    1.64: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.7547780E-04  (-0.3576959E-02)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8863738 magnetization 

 Broyden mixing:
  rms(total) = 0.10827E-01    rms(broyden)= 0.10819E-01
  rms(prec ) = 0.10882E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.31423401
  -Hartree energ DENC   =    -17323.62799449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01687972
  PAW double counting   =    101780.66975123  -101777.14325934
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.61323245
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94368888 eV

  energy without entropy =     -941.94368888  energy(sigma->0) =     -941.94368888


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1061401E-03  (-0.1279372E-03)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8858643 magnetization 

 Broyden mixing:
  rms(total) = 0.26738E-02    rms(broyden)= 0.26676E-02
  rms(prec ) = 0.28025E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1066
  1.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.31423401
  -Hartree energ DENC   =    -17323.68500549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02036095
  PAW double counting   =    101784.62103418  -101781.07834168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.57600944
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94379502 eV

  energy without entropy =     -941.94379502  energy(sigma->0) =     -941.94379502


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       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  :  4987
 total energy-change (2. order) : 0.1798478E-04  (-0.5066033E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8856980 magnetization 

 Broyden mixing:
  rms(total) = 0.14281E-02    rms(broyden)= 0.14268E-02
  rms(prec ) = 0.14962E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5439
  1.0076  2.0802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.31423401
  -Hartree energ DENC   =    -17323.70520321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02116117
  PAW double counting   =    101785.54149369  -101781.98544493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.56995022
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94377703 eV

  energy without entropy =     -941.94377703  energy(sigma->0) =     -941.94377703


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.12: real time    1.13

 eigenvalue-minimisations  :  4016
 total energy-change (2. order) : 0.2729852E-05  (-0.2710688E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8856220 magnetization 

 Broyden mixing:
  rms(total) = 0.42691E-03    rms(broyden)= 0.42619E-03
  rms(prec ) = 0.44605E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4084
  2.1868  1.0193  1.0193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.31423401
  -Hartree energ DENC   =    -17323.72322603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02175663
  PAW double counting   =    101786.40297027  -101782.83100863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.56843301
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94377430 eV

  energy without entropy =     -941.94377430  energy(sigma->0) =     -941.94377430


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.45: real time    0.51
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.88

 eigenvalue-minimisations  :  2573
 total energy-change (2. order) : 0.4664034E-06  (-0.1629097E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8856220 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.31423401
  -Hartree energ DENC   =    -17323.72856534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02206283
  PAW double counting   =    101786.58311072  -101783.00839923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.56614928
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94377383 eV

  energy without entropy =     -941.94377383  energy(sigma->0) =     -941.94377383


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




 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 -71.2832       2 -71.8195       3 -71.3798       4 -71.5391       5 -71.5583
       6 -71.2163       7 -71.2661       8 -71.7867       9 -71.3992      10 -71.6027
      11 -71.4852      12 -71.2213      13 -71.2858      14 -71.8421      15 -71.4389
      16 -71.5723      17 -71.5173      18 -71.2072      19 -71.4652      20 -71.6219
      21 -71.2505      22 -71.3093      23 -71.7562      24 -71.2830      25 -71.5011
      26 -71.6153      27 -71.2490      28 -71.2967      29 -71.7824      30 -71.3063
      31 -71.4630      32 -71.6407      33 -71.2468      34 -71.3114      35 -72.2032
      36 -71.3125      37 -71.5162      38 -72.0141      39 -71.5884      40 -71.7661
      41 -71.7923      42 -71.4579      43 -71.5256      44 -72.0391      45 -71.6035
      46 -71.7670      47 -71.7797      48 -71.4556      49 -71.5273      50 -72.0421
      51 -71.5742      52 -71.7353      53 -71.8282      54 -71.4593      55 -71.4990
      56 -72.0951      57 -71.5430      58 -71.7065      59 -71.7877      60 -71.4395
      61 -71.4866      62 -72.0646      63 -71.5560      64 -71.7205      65 -71.7615
      66 -71.4407      67 -71.4996      68 -72.1607      69 -71.5615      70 -71.7158
      71 -71.8070      72 -71.4346      73 -70.9817      74 -73.4197      75 -70.9962
      76 -71.2769      77 -71.4785      78 -70.9150      79 -44.3916      80 -45.2412
      81 -44.4113      82 -44.5772      83 -44.7501      84 -44.3152      85 -44.3829
      86 -45.0010      87 -44.4186      88 -44.6094      89 -44.6539      90 -44.3189
      91 -44.3718      92 -45.1528      93 -44.4298      94 -44.6144      95 -44.6396
      96 -44.3177      97 -45.0636      98 -44.7996      99 -44.6534     100 -44.9248
     101 -44.8019     102 -44.5616     103 -44.8102     104 -45.1241     105 -44.6867
     106 -44.6892     107 -45.0223     108 -44.6054     109 -86.3386     110 -86.8594
     111 -86.3824     112 -86.5461     113 -86.6290     114 -86.2770     115 -86.3298
     116 -86.8388     117 -86.3956     118 -86.5743     119 -86.5999     120 -86.2769
     121 -86.3406     122 -86.9829     123 -86.4107     124 -86.5651     125 -86.6221
     126 -86.2721     127 -36.0865     128 -36.2314     129 -35.6416     130 -35.7234
     131 -36.9557     132 -35.6894     133 -36.3057
 
 
 
 E-fermi :   2.2955     XC(G=0): -10.0027     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3612      2.00000
      2     -36.2837      2.00000
      3     -36.2364      2.00000
      4     -36.1724      2.00000
      5     -36.1361      2.00000
      6     -36.1328      2.00000
      7     -36.0563      2.00000
      8     -35.9190      2.00000
      9     -35.9187      2.00000
     10     -35.9185      2.00000
     11     -35.8793      2.00000
     12     -35.8133      2.00000
     13     -35.7970      2.00000
     14     -35.7825      2.00000
     15     -35.7704      2.00000
     16     -35.7640      2.00000
     17     -35.7374      2.00000
     18     -35.7331      2.00000
     19     -35.7229      2.00000
     20     -35.7042      2.00000
     21     -35.6814      2.00000
     22     -35.5539      2.00000
     23     -35.5443      2.00000
     24     -35.5365      2.00000
     25     -35.5147      2.00000
     26     -35.5068      2.00000
     27     -35.4970      2.00000
     28     -35.4441      2.00000
     29     -35.4416      2.00000
     30     -35.4398      2.00000
     31     -18.6753      2.00000
     32     -18.5548      2.00000
     33     -18.5410      2.00000
     34     -18.3590      2.00000
     35     -18.3159      2.00000
     36     -18.3032      2.00000
     37     -18.2728      2.00000
     38     -18.2392      2.00000
     39     -18.2116      2.00000
     40     -18.1684      2.00000
     41     -18.1296      2.00000
     42     -18.0758      2.00000
     43     -18.0715      2.00000
     44     -18.0526      2.00000
     45     -18.0173      2.00000
     46     -18.0087      2.00000
     47     -17.9741      2.00000
     48     -17.8922      2.00000
     49     -17.8916      2.00000
     50     -17.6636      2.00000
     51     -17.5643      2.00000
     52     -17.5471      2.00000
     53     -17.5107      2.00000
     54     -17.4803      2.00000
     55     -17.4425      2.00000
     56     -17.4260      2.00000
     57     -17.3856      2.00000
     58     -17.3713      2.00000
     59     -17.3472      2.00000
     60     -17.3135      2.00000
     61     -17.3076      2.00000
     62     -17.2955      2.00000
     63     -17.2793      2.00000
     64     -17.2637      2.00000
     65     -17.2424      2.00000
     66     -17.2044      2.00000
     67     -17.1912      2.00000
     68     -17.1672      2.00000
     69     -17.1631      2.00000
     70     -17.1527      2.00000
     71     -17.1381      2.00000
     72     -17.1258      2.00000
     73     -17.1124      2.00000
     74     -17.0953      2.00000
     75     -17.0894      2.00000
     76     -17.0817      2.00000
     77     -17.0679      2.00000
     78     -17.0522      2.00000
     79     -17.0372      2.00000
     80     -17.0335      2.00000
     81     -17.0317      2.00000
     82     -17.0214      2.00000
     83     -17.0174      2.00000
     84     -17.0108      2.00000
     85     -16.9775      2.00000
     86     -16.9732      2.00000
     87     -16.9699      2.00000
     88     -16.9619      2.00000
     89     -16.9530      2.00000
     90     -16.9460      2.00000
     91     -16.9365      2.00000
     92     -16.9274      2.00000
     93     -16.9228      2.00000
     94     -16.9126      2.00000
     95     -16.8770      2.00000
     96     -16.8752      2.00000
     97     -16.8688      2.00000
     98     -16.8628      2.00000
     99     -16.8562      2.00000
    100     -16.8372      2.00000
    101     -16.8315      2.00000
    102     -16.8258      2.00000
    103     -16.8188      2.00000
    104     -16.8058      2.00000
    105     -16.7978      2.00000
    106     -16.7798      2.00000
    107     -16.7725      2.00000
    108     -16.7697      2.00000
    109     -16.7616      2.00000
    110     -16.7487      2.00000
    111     -16.7392      2.00000
    112     -16.7352      2.00000
    113     -16.7027      2.00000
    114     -16.6975      2.00000
    115     -16.6955      2.00000
    116     -16.6916      2.00000
    117     -16.6912      2.00000
    118     -16.6873      2.00000
    119     -16.6688      2.00000
    120     -16.6630      2.00000
    121     -16.6367      2.00000
    122     -16.6357      2.00000
    123     -16.6058      2.00000
    124     -16.6052      2.00000
    125     -16.5831      2.00000
    126     -16.5765      2.00000
    127     -16.5637      2.00000
    128     -16.5626      2.00000
    129     -16.5554      2.00000
    130     -16.5536      2.00000
    131     -16.5444      2.00000
    132     -16.4772      2.00000
    133     -16.4708      2.00000
    134     -16.4546      2.00000
    135     -16.4347      2.00000
    136     -16.4298      2.00000
    137     -16.4061      2.00000
    138     -16.3530      2.00000
    139     -16.3517      2.00000
    140     -15.8020      2.00000
    141     -15.7346      2.00000
    142     -15.6694      2.00000
    143     -15.6628      2.00000
    144     -15.5625      2.00000
    145     -15.5453      2.00000
    146     -15.5195      2.00000
    147     -15.4316      2.00000
    148     -15.4216      2.00000
    149     -15.4164      2.00000
    150     -15.3944      2.00000
    151     -15.3860      2.00000
    152     -15.3603      2.00000
    153     -15.3381      2.00000
    154     -15.3285      2.00000
    155     -15.2947      2.00000
    156     -15.2844      2.00000
    157     -15.2775      2.00000
    158     -15.2338      2.00000
    159     -15.2258      2.00000
    160     -15.2101      2.00000
    161     -15.2013      2.00000
    162     -15.1985      2.00000
    163     -15.1867      2.00000
    164     -15.1729      2.00000
    165     -15.1691      2.00000
    166     -15.1643      2.00000
    167     -15.1380      2.00000
    168     -15.1301      2.00000
    169     -15.1292      2.00000
    170     -15.0900      2.00000
    171     -15.0810      2.00000
    172     -15.0774      2.00000
    173     -15.0672      2.00000
    174     -15.0615      2.00000
    175     -15.0523      2.00000
    176     -14.9993      2.00000
    177     -14.9941      2.00000
    178     -14.9887      2.00000
    179     -14.9800      2.00000
    180     -14.9746      2.00000
    181     -14.9719      2.00000
    182     -14.9581      2.00000
    183     -14.9339      2.00000
    184     -14.9295      2.00000
    185     -14.9229      2.00000
    186     -14.8947      2.00000
    187     -14.8711      2.00000
    188     -14.8657      2.00000
    189     -14.8426      2.00000
    190     -14.8386      2.00000
    191     -14.8354      2.00000
    192     -14.7955      2.00000
    193     -14.7659      2.00000
    194     -14.7654      2.00000
    195     -14.7511      2.00000
    196     -14.5731      2.00000
    197     -14.5487      2.00000
    198     -14.4615      2.00000
    199      -6.0189      2.00000
    200      -5.4668      2.00000
    201      -5.2076      2.00000
    202      -5.1727      2.00000
    203      -5.1643      2.00000
    204      -5.1057      2.00000
    205      -4.9780      2.00000
    206      -4.9660      2.00000
    207      -4.9465      2.00000
    208      -4.9090      2.00000
    209      -4.8955      2.00000
    210      -4.8238      2.00000
    211      -4.7604      2.00000
    212      -4.7494      2.00000
    213      -4.6814      2.00000
    214      -4.6749      2.00000
    215      -4.6518      2.00000
    216      -4.5983      2.00000
    217      -4.5950      2.00000
    218      -3.7572      2.00000
    219      -3.3475      2.00000
    220      -3.2747      2.00000
    221      -3.2662      2.00000
    222      -3.1401      2.00000
    223      -3.0975      2.00000
    224      -3.0673      2.00000
    225      -3.0567      2.00000
    226      -3.0318      2.00000
    227      -3.0185      2.00000
    228      -2.9878      2.00000
    229      -2.9407      2.00000
    230      -2.9284      2.00000
    231      -2.9071      2.00000
    232      -2.8815      2.00000
    233      -2.8682      2.00000
    234      -2.8564      2.00000
    235      -2.8462      2.00000
    236      -2.8296      2.00000
    237      -2.8208      2.00000
    238      -2.7911      2.00000
    239      -2.7860      2.00000
    240      -2.7586      2.00000
    241      -2.7548      2.00000
    242      -2.7418      2.00000
    243      -2.7262      2.00000
    244      -2.7084      2.00000
    245      -2.6606      2.00000
    246      -2.6535      2.00000
    247      -2.6474      2.00000
    248      -2.6354      2.00000
    249      -2.6102      2.00000
    250      -2.5880      2.00000
    251      -2.5735      2.00000
    252      -2.5577      2.00000
    253      -2.5422      2.00000
    254      -2.5256      2.00000
    255      -2.5178      2.00000
    256      -2.5072      2.00000
    257      -2.4754      2.00000
    258      -2.4586      2.00000
    259      -2.4502      2.00000
    260      -2.4403      2.00000
    261      -2.3786      2.00000
    262      -2.3717      2.00000
    263      -2.3585      2.00000
    264      -2.3519      2.00000
    265      -2.3480      2.00000
    266      -2.3205      2.00000
    267      -2.2985      2.00000
    268      -2.2928      2.00000
    269      -2.2716      2.00000
    270      -2.2012      2.00000
    271      -2.1996      2.00000
    272      -2.1808      2.00000
    273      -2.1738      2.00000
    274      -2.1561      2.00000
    275      -2.0795      2.00000
    276      -1.9766      2.00000
    277      -1.6415      2.00000
    278      -1.3533      2.00000
    279      -1.2605      2.00000
    280      -1.2027      2.00000
    281      -1.0791      2.00000
    282      -1.0546      2.00000
    283      -0.9835      2.00000
    284      -0.9744      2.00000
    285      -0.9290      2.00000
    286      -0.8996      2.00000
    287      -0.8790      2.00000
    288      -0.8739      2.00000
    289      -0.8372      2.00000
    290      -0.8181      2.00000
    291      -0.7360      2.00000
    292      -0.7275      2.00000
    293      -0.7205      2.00000
    294      -0.7056      2.00000
    295      -0.6784      2.00000
    296      -0.6647      2.00000
    297      -0.6347      2.00000
    298      -0.6235      2.00000
    299      -0.6199      2.00000
    300      -0.6001      2.00000
    301      -0.5746      2.00000
    302      -0.5586      2.00000
    303      -0.5423      2.00000
    304      -0.5180      2.00000
    305      -0.5102      2.00000
    306      -0.4916      2.00000
    307      -0.4510      2.00000
    308      -0.4401      2.00000
    309      -0.4334      2.00000
    310      -0.4153      2.00000
    311      -0.4098      2.00000
    312      -0.4049      2.00000
    313      -0.3860      2.00000
    314      -0.3808      2.00000
    315      -0.3641      2.00000
    316      -0.3521      2.00000
    317      -0.3091      2.00000
    318      -0.2951      2.00000
    319      -0.2891      2.00000
    320      -0.2811      2.00000
    321      -0.2642      2.00000
    322      -0.2550      2.00000
    323      -0.2396      2.00000
    324      -0.2316      2.00000
    325      -0.1868      2.00000
    326      -0.1818      2.00000
    327      -0.1304      2.00000
    328      -0.1275      2.00000
    329      -0.1142      2.00000
    330      -0.1069      2.00000
    331      -0.1051      2.00000
    332      -0.1018      2.00000
    333      -0.0870      2.00000
    334      -0.0664      2.00000
    335      -0.0269      2.00000
    336      -0.0143      2.00000
    337      -0.0056      2.00000
    338       0.0253      2.00000
    339       0.0821      2.00000
    340       0.0930      2.00000
    341       0.1196      2.00000
    342       0.1218      2.00000
    343       0.1432      2.00000
    344       0.1636      2.00000
    345       0.1954      2.00000
    346       0.2131      2.00000
    347       0.2208      2.00000
    348       0.2275      2.00000
    349       0.2493      2.00000
    350       0.2525      2.00000
    351       0.2586      2.00000
    352       0.2761      2.00000
    353       0.2886      2.00000
    354       0.3075      2.00000
    355       0.3592      2.00000
    356       0.3645      2.00000
    357       0.3879      2.00000
    358       0.3914      2.00000
    359       0.4021      2.00000
    360       0.4245      2.00000
    361       0.4292      2.00000
    362       0.4327      2.00000
    363       0.5053      2.00000
    364       0.5098      2.00000
    365       0.5621      2.00000
    366       0.6395      2.00000
    367       0.6402      2.00000
    368       0.7677      2.00000
    369       0.7782      2.00000
    370       0.7991      2.00000
    371       0.8112      2.00000
    372       0.8582      2.00000
    373       0.8980      2.00000
    374       0.9621      2.00000
    375       0.9807      2.00000
    376       0.9974      2.00000
    377       1.0107      2.00000
    378       1.0398      2.00000
    379       1.0522      2.00000
    380       1.0838      2.00000
    381       1.1013      2.00000
    382       1.1041      2.00000
    383       1.1091      2.00000
    384       1.1550      2.00000
    385       1.1686      2.00000
    386       1.1689      2.00000
    387       1.2134      2.00000
    388       1.2192      2.00000
    389       1.2242      2.00000
    390       1.2348      2.00000
    391       1.2506      2.00000
    392       1.2857      2.00000
    393       1.2900      2.00000
    394       1.3011      2.00000
    395       1.3279      2.00000
    396       1.3488      2.00000
    397       1.3640      2.00000
    398       1.3743      2.00000
    399       1.4186      2.00000
    400       1.4231      2.00000
    401       1.4281      2.00000
    402       1.4541      2.00000
    403       1.4571      2.00000
    404       1.4656      2.00000
    405       1.4765      2.00000
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    413       1.5993      2.00000
    414       1.6027      2.00000
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    429       1.9183      2.00000
    430       1.9813      2.00000
    431       1.9841      2.00000
    432       2.0009      2.00000
    433       6.8645      0.00000
    434       7.5883      0.00000
    435       7.7133      0.00000
    436       8.1106      0.00000
    437       8.1351      0.00000
    438       8.1839      0.00000
    439       8.2324      0.00000
    440       8.4173      0.00000
    441       8.4603      0.00000
    442       8.5270      0.00000
    443       8.5321      0.00000
    444       8.5465      0.00000
    445       8.5760      0.00000
    446       8.5806      0.00000
    447       8.5982      0.00000
    448       8.6345      0.00000
    449       8.6873      0.00000
    450       8.7381      0.00000
    451       8.7459      0.00000
    452       8.7702      0.00000
    453       8.7786      0.00000
    454       8.7880      0.00000
    455       8.8235      0.00000
    456       8.8502      0.00000
    457       8.8686      0.00000
    458       8.8903      0.00000
    459       8.9066      0.00000
    460       8.9345      0.00000
    461       8.9419      0.00000
    462       8.9520      0.00000
    463       8.9626      0.00000
    464       8.9808      0.00000
    465       9.0189      0.00000
    466       9.0319      0.00000
    467       9.0485      0.00000
    468       9.0624      0.00000
    469       9.0693      0.00000
    470       9.1080      0.00000
    471       9.1269      0.00000
    472       9.1338      0.00000
    473       9.1703      0.00000
    474       9.2018      0.00000
    475       9.2290      0.00000
    476       9.2357      0.00000
    477       9.2580      0.00000
    478       9.2883      0.00000
    479       9.3016      0.00000
    480       9.3047      0.00000
    481       9.3106      0.00000
    482       9.3258      0.00000
    483       9.3475      0.00000
    484       9.3630      0.00000
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    487       9.4144      0.00000
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    491       9.4825      0.00000
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    495       9.5193      0.00000
    496       9.5473      0.00000
    497       9.5636      0.00000
    498       9.5732      0.00000
    499       9.6023      0.00000
    500       9.6143      0.00000
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    502       9.6312      0.00000
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    512       9.7936      0.00000
    513       9.8174      0.00000
    514       9.8345      0.00000
    515       9.8512      0.00000
    516       9.8727      0.00000
    517       9.8812      0.00000
    518       9.9032      0.00000
    519       9.9119      0.00000
    520       9.9362      0.00000
    521       9.9728      0.00000
    522      10.0388      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3612      2.00000
      2     -36.2837      2.00000
      3     -36.2364      2.00000
      4     -36.1724      2.00000
      5     -36.1361      2.00000
      6     -36.1328      2.00000
      7     -36.0563      2.00000
      8     -35.9189      2.00000
      9     -35.9188      2.00000
     10     -35.9185      2.00000
     11     -35.8793      2.00000
     12     -35.8133      2.00000
     13     -35.7970      2.00000
     14     -35.7825      2.00000
     15     -35.7704      2.00000
     16     -35.7640      2.00000
     17     -35.7375      2.00000
     18     -35.7331      2.00000
     19     -35.7230      2.00000
     20     -35.7042      2.00000
     21     -35.6814      2.00000
     22     -35.5539      2.00000
     23     -35.5443      2.00000
     24     -35.5365      2.00000
     25     -35.5147      2.00000
     26     -35.5068      2.00000
     27     -35.4970      2.00000
     28     -35.4441      2.00000
     29     -35.4416      2.00000
     30     -35.4397      2.00000
     31     -18.6906      2.00000
     32     -18.5992      2.00000
     33     -18.4849      2.00000
     34     -18.3842      2.00000
     35     -18.3288      2.00000
     36     -18.2988      2.00000
     37     -18.2716      2.00000
     38     -18.2433      2.00000
     39     -18.1848      2.00000
     40     -18.1528      2.00000
     41     -18.1078      2.00000
     42     -18.0923      2.00000
     43     -18.0742      2.00000
     44     -18.0399      2.00000
     45     -18.0152      2.00000
     46     -18.0053      2.00000
     47     -17.9780      2.00000
     48     -17.9225      2.00000
     49     -17.8590      2.00000
     50     -17.6446      2.00000
     51     -17.6019      2.00000
     52     -17.5180      2.00000
     53     -17.4948      2.00000
     54     -17.4772      2.00000
     55     -17.4409      2.00000
     56     -17.4298      2.00000
     57     -17.3856      2.00000
     58     -17.3640      2.00000
     59     -17.3441      2.00000
     60     -17.3252      2.00000
     61     -17.3078      2.00000
     62     -17.2890      2.00000
     63     -17.2842      2.00000
     64     -17.2367      2.00000
     65     -17.2151      2.00000
     66     -17.2076      2.00000
     67     -17.1988      2.00000
     68     -17.1951      2.00000
     69     -17.1698      2.00000
     70     -17.1562      2.00000
     71     -17.1393      2.00000
     72     -17.1283      2.00000
     73     -17.1240      2.00000
     74     -17.1109      2.00000
     75     -17.0906      2.00000
     76     -17.0831      2.00000
     77     -17.0755      2.00000
     78     -17.0589      2.00000
     79     -17.0431      2.00000
     80     -17.0366      2.00000
     81     -17.0345      2.00000
     82     -17.0149      2.00000
     83     -17.0066      2.00000
     84     -16.9969      2.00000
     85     -16.9900      2.00000
     86     -16.9852      2.00000
     87     -16.9730      2.00000
     88     -16.9660      2.00000
     89     -16.9609      2.00000
     90     -16.9411      2.00000
     91     -16.9374      2.00000
     92     -16.9307      2.00000
     93     -16.9100      2.00000
     94     -16.9018      2.00000
     95     -16.8934      2.00000
     96     -16.8785      2.00000
     97     -16.8678      2.00000
     98     -16.8614      2.00000
     99     -16.8547      2.00000
    100     -16.8472      2.00000
    101     -16.8301      2.00000
    102     -16.8251      2.00000
    103     -16.8161      2.00000
    104     -16.8058      2.00000
    105     -16.7937      2.00000
    106     -16.7845      2.00000
    107     -16.7738      2.00000
    108     -16.7705      2.00000
    109     -16.7587      2.00000
    110     -16.7514      2.00000
    111     -16.7453      2.00000
    112     -16.7337      2.00000
    113     -16.7196      2.00000
    114     -16.7080      2.00000
    115     -16.7058      2.00000
    116     -16.7002      2.00000
    117     -16.6881      2.00000
    118     -16.6795      2.00000
    119     -16.6628      2.00000
    120     -16.6400      2.00000
    121     -16.6358      2.00000
    122     -16.6207      2.00000
    123     -16.6073      2.00000
    124     -16.6008      2.00000
    125     -16.5879      2.00000
    126     -16.5822      2.00000
    127     -16.5729      2.00000
    128     -16.5586      2.00000
    129     -16.5531      2.00000
    130     -16.5522      2.00000
    131     -16.5355      2.00000
    132     -16.4960      2.00000
    133     -16.4792      2.00000
    134     -16.4441      2.00000
    135     -16.4337      2.00000
    136     -16.4136      2.00000
    137     -16.3987      2.00000
    138     -16.3752      2.00000
    139     -16.3457      2.00000
    140     -15.7982      2.00000
    141     -15.7235      2.00000
    142     -15.6884      2.00000
    143     -15.6286      2.00000
    144     -15.5507      2.00000
    145     -15.5431      2.00000
    146     -15.5094      2.00000
    147     -15.4693      2.00000
    148     -15.4573      2.00000
    149     -15.4064      2.00000
    150     -15.3869      2.00000
    151     -15.3700      2.00000
    152     -15.3603      2.00000
    153     -15.3395      2.00000
    154     -15.3303      2.00000
    155     -15.3057      2.00000
    156     -15.2990      2.00000
    157     -15.2677      2.00000
    158     -15.2507      2.00000
    159     -15.2188      2.00000
    160     -15.2094      2.00000
    161     -15.2032      2.00000
    162     -15.1958      2.00000
    163     -15.1926      2.00000
    164     -15.1872      2.00000
    165     -15.1831      2.00000
    166     -15.1601      2.00000
    167     -15.1503      2.00000
    168     -15.1432      2.00000
    169     -15.1205      2.00000
    170     -15.0886      2.00000
    171     -15.0852      2.00000
    172     -15.0761      2.00000
    173     -15.0499      2.00000
    174     -15.0462      2.00000
    175     -15.0344      2.00000
    176     -15.0240      2.00000
    177     -15.0084      2.00000
    178     -14.9956      2.00000
    179     -14.9913      2.00000
    180     -14.9865      2.00000
    181     -14.9604      2.00000
    182     -14.9560      2.00000
    183     -14.9367      2.00000
    184     -14.9127      2.00000
    185     -14.8968      2.00000
    186     -14.8911      2.00000
    187     -14.8803      2.00000
    188     -14.8644      2.00000
    189     -14.8560      2.00000
    190     -14.8294      2.00000
    191     -14.8077      2.00000
    192     -14.7957      2.00000
    193     -14.7761      2.00000
    194     -14.7640      2.00000
    195     -14.7307      2.00000
    196     -14.5569      2.00000
    197     -14.5406      2.00000
    198     -14.4653      2.00000
    199      -6.0401      2.00000
    200      -5.3249      2.00000
    201      -5.2775      2.00000
    202      -5.2070      2.00000
    203      -5.1074      2.00000
    204      -5.0542      2.00000
    205      -4.9841      2.00000
    206      -4.9793      2.00000
    207      -4.9586      2.00000
    208      -4.9099      2.00000
    209      -4.8977      2.00000
    210      -4.8142      2.00000
    211      -4.7977      2.00000
    212      -4.7651      2.00000
    213      -4.7014      2.00000
    214      -4.6915      2.00000
    215      -4.6658      2.00000
    216      -4.6107      2.00000
    217      -4.5430      2.00000
    218      -3.7881      2.00000
    219      -3.4459      2.00000
    220      -3.3840      2.00000
    221      -3.2659      2.00000
    222      -3.2446      2.00000
    223      -3.1271      2.00000
    224      -3.1159      2.00000
    225      -3.0890      2.00000
    226      -3.0719      2.00000
    227      -3.0403      2.00000
    228      -3.0067      2.00000
    229      -2.9832      2.00000
    230      -2.9708      2.00000
    231      -2.9683      2.00000
    232      -2.9313      2.00000
    233      -2.9188      2.00000
    234      -2.8853      2.00000
    235      -2.8484      2.00000
    236      -2.8338      2.00000
    237      -2.8061      2.00000
    238      -2.7680      2.00000
    239      -2.7563      2.00000
    240      -2.7421      2.00000
    241      -2.7367      2.00000
    242      -2.7181      2.00000
    243      -2.7033      2.00000
    244      -2.6873      2.00000
    245      -2.6727      2.00000
    246      -2.6543      2.00000
    247      -2.6506      2.00000
    248      -2.6312      2.00000
    249      -2.6116      2.00000
    250      -2.6022      2.00000
    251      -2.5909      2.00000
    252      -2.5684      2.00000
    253      -2.5453      2.00000
    254      -2.5202      2.00000
    255      -2.5009      2.00000
    256      -2.4876      2.00000
    257      -2.4613      2.00000
    258      -2.4368      2.00000
    259      -2.4270      2.00000
    260      -2.3915      2.00000
    261      -2.3862      2.00000
    262      -2.3662      2.00000
    263      -2.3446      2.00000
    264      -2.3391      2.00000
    265      -2.3047      2.00000
    266      -2.2747      2.00000
    267      -2.2596      2.00000
    268      -2.2339      2.00000
    269      -2.2091      2.00000
    270      -2.1784      2.00000
    271      -2.1677      2.00000
    272      -2.1419      2.00000
    273      -2.1068      2.00000
    274      -2.0907      2.00000
    275      -2.0227      2.00000
    276      -1.9799      2.00000
    277      -1.6340      2.00000
    278      -1.2936      2.00000
    279      -1.1903      2.00000
    280      -1.1163      2.00000
    281      -1.0699      2.00000
    282      -1.0086      2.00000
    283      -0.9952      2.00000
    284      -0.9583      2.00000
    285      -0.9170      2.00000
    286      -0.8553      2.00000
    287      -0.8444      2.00000
    288      -0.8166      2.00000
    289      -0.7929      2.00000
    290      -0.7732      2.00000
    291      -0.7478      2.00000
    292      -0.7391      2.00000
    293      -0.7134      2.00000
    294      -0.7017      2.00000
    295      -0.6901      2.00000
    296      -0.6845      2.00000
    297      -0.6502      2.00000
    298      -0.6233      2.00000
    299      -0.6181      2.00000
    300      -0.5964      2.00000
    301      -0.5784      2.00000
    302      -0.5667      2.00000
    303      -0.5500      2.00000
    304      -0.5299      2.00000
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    306      -0.4868      2.00000
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    309      -0.4366      2.00000
    310      -0.4077      2.00000
    311      -0.3970      2.00000
    312      -0.3844      2.00000
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    314      -0.3599      2.00000
    315      -0.3448      2.00000
    316      -0.3370      2.00000
    317      -0.3232      2.00000
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    319      -0.2994      2.00000
    320      -0.2921      2.00000
    321      -0.2619      2.00000
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    323      -0.2325      2.00000
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    332      -0.1083      2.00000
    333      -0.0885      2.00000
    334      -0.0723      2.00000
    335      -0.0514      2.00000
    336      -0.0133      2.00000
    337       0.0066      2.00000
    338       0.0162      2.00000
    339       0.0346      2.00000
    340       0.0408      2.00000
    341       0.0665      2.00000
    342       0.0712      2.00000
    343       0.0838      2.00000
    344       0.1264      2.00000
    345       0.1481      2.00000
    346       0.1744      2.00000
    347       0.1952      2.00000
    348       0.2077      2.00000
    349       0.2236      2.00000
    350       0.2369      2.00000
    351       0.2617      2.00000
    352       0.2700      2.00000
    353       0.3049      2.00000
    354       0.3283      2.00000
    355       0.3309      2.00000
    356       0.3702      2.00000
    357       0.4006      2.00000
    358       0.4247      2.00000
    359       0.4502      2.00000
    360       0.4656      2.00000
    361       0.4843      2.00000
    362       0.5171      2.00000
    363       0.5371      2.00000
    364       0.5612      2.00000
    365       0.6392      2.00000
    366       0.6758      2.00000
    367       0.6927      2.00000
    368       0.7128      2.00000
    369       0.7263      2.00000
    370       0.7647      2.00000
    371       0.8275      2.00000
    372       0.8575      2.00000
    373       0.8843      2.00000
    374       0.9356      2.00000
    375       0.9749      2.00000
    376       0.9894      2.00000
    377       1.0253      2.00000
    378       1.0326      2.00000
    379       1.0674      2.00000
    380       1.1029      2.00000
    381       1.1161      2.00000
    382       1.1253      2.00000
    383       1.1613      2.00000
    384       1.1696      2.00000
    385       1.1802      2.00000
    386       1.1862      2.00000
    387       1.2125      2.00000
    388       1.2271      2.00000
    389       1.2504      2.00000
    390       1.2684      2.00000
    391       1.2745      2.00000
    392       1.2845      2.00000
    393       1.3120      2.00000
    394       1.3186      2.00000
    395       1.3406      2.00000
    396       1.3474      2.00000
    397       1.3719      2.00000
    398       1.3780      2.00000
    399       1.3882      2.00000
    400       1.3936      2.00000
    401       1.3995      2.00000
    402       1.4245      2.00000
    403       1.4454      2.00000
    404       1.4517      2.00000
    405       1.4689      2.00000
    406       1.4779      2.00000
    407       1.5004      2.00000
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    411       1.5513      2.00000
    412       1.5663      2.00000
    413       1.5879      2.00000
    414       1.5988      2.00000
    415       1.6178      2.00000
    416       1.6250      2.00000
    417       1.6425      2.00000
    418       1.6490      2.00000
    419       1.6795      2.00000
    420       1.6861      2.00000
    421       1.6892      2.00000
    422       1.7421      2.00000
    423       1.7613      2.00000
    424       1.7804      2.00000
    425       1.7980      2.00000
    426       1.8203      2.00000
    427       1.8372      2.00000
    428       1.8482      2.00000
    429       1.9228      2.00000
    430       1.9541      2.00000
    431       1.9893      2.00000
    432       2.0352      2.00000
    433       7.3027      0.00000
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    435       7.9459      0.00000
    436       8.0874      0.00000
    437       8.1285      0.00000
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    439       8.2778      0.00000
    440       8.3841      0.00000
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    442       8.4239      0.00000
    443       8.4802      0.00000
    444       8.5202      0.00000
    445       8.5702      0.00000
    446       8.5853      0.00000
    447       8.6317      0.00000
    448       8.6642      0.00000
    449       8.6814      0.00000
    450       8.7088      0.00000
    451       8.7141      0.00000
    452       8.7564      0.00000
    453       8.7709      0.00000
    454       8.8092      0.00000
    455       8.8169      0.00000
    456       8.8408      0.00000
    457       8.8568      0.00000
    458       8.8851      0.00000
    459       8.9219      0.00000
    460       8.9393      0.00000
    461       8.9450      0.00000
    462       8.9659      0.00000
    463       8.9985      0.00000
    464       9.0191      0.00000
    465       9.0325      0.00000
    466       9.0472      0.00000
    467       9.0738      0.00000
    468       9.0992      0.00000
    469       9.1042      0.00000
    470       9.1430      0.00000
    471       9.1524      0.00000
    472       9.1753      0.00000
    473       9.1862      0.00000
    474       9.1893      0.00000
    475       9.1935      0.00000
    476       9.2256      0.00000
    477       9.2365      0.00000
    478       9.2456      0.00000
    479       9.2613      0.00000
    480       9.2668      0.00000
    481       9.2878      0.00000
    482       9.3262      0.00000
    483       9.3328      0.00000
    484       9.3431      0.00000
    485       9.3474      0.00000
    486       9.3730      0.00000
    487       9.3775      0.00000
    488       9.3873      0.00000
    489       9.4187      0.00000
    490       9.4320      0.00000
    491       9.4420      0.00000
    492       9.4494      0.00000
    493       9.4695      0.00000
    494       9.4825      0.00000
    495       9.5056      0.00000
    496       9.5227      0.00000
    497       9.5309      0.00000
    498       9.5512      0.00000
    499       9.5534      0.00000
    500       9.5766      0.00000
    501       9.5898      0.00000
    502       9.5942      0.00000
    503       9.6152      0.00000
    504       9.6318      0.00000
    505       9.6387      0.00000
    506       9.6632      0.00000
    507       9.6700      0.00000
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    509       9.7058      0.00000
    510       9.7157      0.00000
    511       9.7322      0.00000
    512       9.7628      0.00000
    513       9.7816      0.00000
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    515       9.8309      0.00000
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    519       9.9440      0.00000
    520       9.9676      0.00000
    521      10.0061      0.00000
    522      10.0379      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3612      2.00000
      2     -36.2837      2.00000
      3     -36.2364      2.00000
      4     -36.1724      2.00000
      5     -36.1361      2.00000
      6     -36.1328      2.00000
      7     -36.0563      2.00000
      8     -35.9189      2.00000
      9     -35.9188      2.00000
     10     -35.9185      2.00000
     11     -35.8793      2.00000
     12     -35.8133      2.00000
     13     -35.7970      2.00000
     14     -35.7825      2.00000
     15     -35.7704      2.00000
     16     -35.7640      2.00000
     17     -35.7375      2.00000
     18     -35.7331      2.00000
     19     -35.7230      2.00000
     20     -35.7042      2.00000
     21     -35.6814      2.00000
     22     -35.5539      2.00000
     23     -35.5443      2.00000
     24     -35.5365      2.00000
     25     -35.5147      2.00000
     26     -35.5068      2.00000
     27     -35.4970      2.00000
     28     -35.4441      2.00000
     29     -35.4416      2.00000
     30     -35.4397      2.00000
     31     -18.7074      2.00000
     32     -18.5411      2.00000
     33     -18.5251      2.00000
     34     -18.3754      2.00000
     35     -18.3344      2.00000
     36     -18.2990      2.00000
     37     -18.2725      2.00000
     38     -18.2423      2.00000
     39     -18.1922      2.00000
     40     -18.1571      2.00000
     41     -18.1098      2.00000
     42     -18.0908      2.00000
     43     -18.0616      2.00000
     44     -18.0402      2.00000
     45     -18.0193      2.00000
     46     -18.0131      2.00000
     47     -17.9822      2.00000
     48     -17.9206      2.00000
     49     -17.8593      2.00000
     50     -17.6407      2.00000
     51     -17.5806      2.00000
     52     -17.5249      2.00000
     53     -17.4903      2.00000
     54     -17.4696      2.00000
     55     -17.4220      2.00000
     56     -17.4182      2.00000
     57     -17.4103      2.00000
     58     -17.3833      2.00000
     59     -17.3489      2.00000
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    135     -16.4354      2.00000
    136     -16.4130      2.00000
    137     -16.3993      2.00000
    138     -16.3737      2.00000
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    140     -15.8118      2.00000
    141     -15.7160      2.00000
    142     -15.6614      2.00000
    143     -15.6407      2.00000
    144     -15.5612      2.00000
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    161     -15.2074      2.00000
    162     -15.1950      2.00000
    163     -15.1884      2.00000
    164     -15.1867      2.00000
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    195     -14.7312      2.00000
    196     -14.5570      2.00000
    197     -14.5405      2.00000
    198     -14.4654      2.00000
    199      -6.0220      2.00000
    200      -5.3540      2.00000
    201      -5.2944      2.00000
    202      -5.1822      2.00000
    203      -5.0978      2.00000
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    215      -4.6650      2.00000
    216      -4.6088      2.00000
    217      -4.5434      2.00000
    218      -3.7554      2.00000
    219      -3.5210      2.00000
    220      -3.3579      2.00000
    221      -3.2528      2.00000
    222      -3.2505      2.00000
    223      -3.1423      2.00000
    224      -3.1191      2.00000
    225      -3.0835      2.00000
    226      -3.0609      2.00000
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    229      -2.9937      2.00000
    230      -2.9672      2.00000
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    233      -2.9034      2.00000
    234      -2.8780      2.00000
    235      -2.8519      2.00000
    236      -2.8354      2.00000
    237      -2.7941      2.00000
    238      -2.7735      2.00000
    239      -2.7611      2.00000
    240      -2.7489      2.00000
    241      -2.7304      2.00000
    242      -2.7294      2.00000
    243      -2.7189      2.00000
    244      -2.6897      2.00000
    245      -2.6844      2.00000
    246      -2.6676      2.00000
    247      -2.6458      2.00000
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    249      -2.6042      2.00000
    250      -2.5966      2.00000
    251      -2.5758      2.00000
    252      -2.5716      2.00000
    253      -2.5495      2.00000
    254      -2.5232      2.00000
    255      -2.5028      2.00000
    256      -2.4832      2.00000
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    260      -2.4055      2.00000
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    264      -2.3369      2.00000
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    270      -2.1735      2.00000
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    272      -2.1398      2.00000
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    274      -2.0916      2.00000
    275      -2.0228      2.00000
    276      -1.9782      2.00000
    277      -1.6347      2.00000
    278      -1.2972      2.00000
    279      -1.2046      2.00000
    280      -1.0848      2.00000
    281      -1.0672      2.00000
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    300      -0.6067      2.00000
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    315      -0.3425      2.00000
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    326      -0.2106      2.00000
    327      -0.1898      2.00000
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    330      -0.1345      2.00000
    331      -0.1234      2.00000
    332      -0.0980      2.00000
    333      -0.0867      2.00000
    334      -0.0587      2.00000
    335      -0.0467      2.00000
    336      -0.0084      2.00000
    337      -0.0010      2.00000
    338       0.0202      2.00000
    339       0.0283      2.00000
    340       0.0493      2.00000
    341       0.0661      2.00000
    342       0.0761      2.00000
    343       0.0853      2.00000
    344       0.1313      2.00000
    345       0.1590      2.00000
    346       0.1623      2.00000
    347       0.1932      2.00000
    348       0.2083      2.00000
    349       0.2223      2.00000
    350       0.2356      2.00000
    351       0.2579      2.00000
    352       0.2731      2.00000
    353       0.3058      2.00000
    354       0.3280      2.00000
    355       0.3377      2.00000
    356       0.3714      2.00000
    357       0.4031      2.00000
    358       0.4236      2.00000
    359       0.4501      2.00000
    360       0.4701      2.00000
    361       0.4814      2.00000
    362       0.5174      2.00000
    363       0.5409      2.00000
    364       0.5600      2.00000
    365       0.6410      2.00000
    366       0.6745      2.00000
    367       0.6896      2.00000
    368       0.7078      2.00000
    369       0.7171      2.00000
    370       0.7713      2.00000
    371       0.8247      2.00000
    372       0.8715      2.00000
    373       0.9008      2.00000
    374       0.9356      2.00000
    375       0.9653      2.00000
    376       0.9910      2.00000
    377       1.0446      2.00000
    378       1.0537      2.00000
    379       1.0641      2.00000
    380       1.0855      2.00000
    381       1.1067      2.00000
    382       1.1275      2.00000
    383       1.1324      2.00000
    384       1.1657      2.00000
    385       1.1774      2.00000
    386       1.1933      2.00000
    387       1.2160      2.00000
    388       1.2169      2.00000
    389       1.2536      2.00000
    390       1.2703      2.00000
    391       1.2711      2.00000
    392       1.2914      2.00000
    393       1.3189      2.00000
    394       1.3230      2.00000
    395       1.3289      2.00000
    396       1.3417      2.00000
    397       1.3675      2.00000
    398       1.3803      2.00000
    399       1.3854      2.00000
    400       1.4027      2.00000
    401       1.4061      2.00000
    402       1.4184      2.00000
    403       1.4413      2.00000
    404       1.4520      2.00000
    405       1.4722      2.00000
    406       1.4854      2.00000
    407       1.4985      2.00000
    408       1.5071      2.00000
    409       1.5183      2.00000
    410       1.5343      2.00000
    411       1.5423      2.00000
    412       1.5562      2.00000
    413       1.5938      2.00000
    414       1.6051      2.00000
    415       1.6178      2.00000
    416       1.6270      2.00000
    417       1.6390      2.00000
    418       1.6543      2.00000
    419       1.6798      2.00000
    420       1.6849      2.00000
    421       1.6875      2.00000
    422       1.7409      2.00000
    423       1.7616      2.00000
    424       1.7801      2.00000
    425       1.8003      2.00000
    426       1.8177      2.00000
    427       1.8384      2.00000
    428       1.8461      2.00000
    429       1.9251      2.00000
    430       1.9550      2.00000
    431       1.9860      2.00000
    432       2.0358      2.00000
    433       7.2778      0.00000
    434       7.8956      0.00000
    435       7.9510      0.00000
    436       8.0635      0.00000
    437       8.1210      0.00000
    438       8.1311      0.00000
    439       8.3356      0.00000
    440       8.3627      0.00000
    441       8.4033      0.00000
    442       8.4649      0.00000
    443       8.4778      0.00000
    444       8.5274      0.00000
    445       8.5740      0.00000
    446       8.5759      0.00000
    447       8.6383      0.00000
    448       8.6568      0.00000
    449       8.6797      0.00000
    450       8.7028      0.00000
    451       8.7312      0.00000
    452       8.7580      0.00000
    453       8.7796      0.00000
    454       8.8007      0.00000
    455       8.8337      0.00000
    456       8.8487      0.00000
    457       8.8650      0.00000
    458       8.8806      0.00000
    459       8.9142      0.00000
    460       8.9400      0.00000
    461       8.9498      0.00000
    462       8.9623      0.00000
    463       8.9819      0.00000
    464       9.0117      0.00000
    465       9.0313      0.00000
    466       9.0590      0.00000
    467       9.0797      0.00000
    468       9.1084      0.00000
    469       9.1240      0.00000
    470       9.1298      0.00000
    471       9.1487      0.00000
    472       9.1667      0.00000
    473       9.1853      0.00000
    474       9.1995      0.00000
    475       9.2112      0.00000
    476       9.2180      0.00000
    477       9.2290      0.00000
    478       9.2609      0.00000
    479       9.2678      0.00000
    480       9.2811      0.00000
    481       9.3014      0.00000
    482       9.3195      0.00000
    483       9.3328      0.00000
    484       9.3396      0.00000
    485       9.3517      0.00000
    486       9.3590      0.00000
    487       9.3648      0.00000
    488       9.3951      0.00000
    489       9.4177      0.00000
    490       9.4226      0.00000
    491       9.4335      0.00000
    492       9.4493      0.00000
    493       9.4622      0.00000
    494       9.4768      0.00000
    495       9.4990      0.00000
    496       9.5195      0.00000
    497       9.5377      0.00000
    498       9.5488      0.00000
    499       9.5668      0.00000
    500       9.5706      0.00000
    501       9.5822      0.00000
    502       9.6045      0.00000
    503       9.6288      0.00000
    504       9.6368      0.00000
    505       9.6490      0.00000
    506       9.6573      0.00000
    507       9.6745      0.00000
    508       9.6792      0.00000
    509       9.6977      0.00000
    510       9.7082      0.00000
    511       9.7332      0.00000
    512       9.7477      0.00000
    513       9.7700      0.00000
    514       9.8049      0.00000
    515       9.8254      0.00000
    516       9.8483      0.00000
    517       9.8788      0.00000
    518       9.9012      0.00000
    519       9.9365      0.00000
    520       9.9528      0.00000
    521       9.9901      0.00000
    522      10.0296      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
 12.341 -15.028   0.023  -0.066  -0.044  -0.029   0.083   0.055
-15.028  18.321  -0.029   0.084   0.056   0.037  -0.106  -0.070
  0.023  -0.029  -8.520   0.026   0.020  10.243  -0.034  -0.027
 -0.066   0.084   0.026  -8.597  -0.053  -0.034  10.346   0.071
 -0.044   0.056   0.020  -0.053  -8.552  -0.027   0.071  10.286
 -0.029   0.037  10.243  -0.034  -0.027 -12.163   0.046   0.036
  0.083  -0.106  -0.034  10.346   0.071   0.046 -12.301  -0.096
  0.055  -0.070  -0.027   0.071  10.286   0.036  -0.096 -12.220
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.251   0.168  -0.037   0.110   0.074
  0.522   0.138  -0.081   0.235   0.156  -0.020   0.061   0.041
 -0.086  -0.081   2.211  -0.037  -0.045   0.263  -0.036  -0.031
  0.251   0.235  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.264  -0.031   0.081   0.308
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.377   0.081  -0.011   0.070   0.024
  0.074   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3163.90348  3163.90348  3163.90348
  Ewald  -16936.57210-16822.33351-15777.87589    26.87511    42.39884     0.08255
  Hartree  5574.05791  5616.35558  6133.32126     6.70285    16.40924    -1.77116
  E(xc)   -4053.99044 -4053.40479 -4048.92275     0.17801     0.02477     0.05901
  Local   -1917.97197 -2053.45231 -3552.89284   -25.69381   -52.42493     3.27310
  n-local -2182.79186 -2182.48136 -2200.41301     0.52361     1.13685    -0.47862
  augment  1164.48228  1163.14885  1165.23350    -0.56412    -0.52287     0.04297
  Kinetic 15138.99891 15118.30401 15068.47459    -9.51938    -8.53521    -2.20198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.88378   -49.96005   -49.17166    -1.49773    -1.51330    -0.99413
  in kB     -48.78001   -48.85459   -48.08364    -1.46459    -1.47981    -0.97213
  external pressure =      -48.57 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
 -----------------------------------------------------------------------------------------------
   0.951E+02 0.513E+01 0.976E+02   -.113E+03 0.428E+01 -.125E+03   0.179E+02 -.941E+01 0.270E+02   -.108E-03 -.688E-04 -.588E-03
   0.121E+03 0.231E+01 0.104E+03   -.141E+03 0.497E+01 -.130E+03   0.204E+02 -.728E+01 0.264E+02   -.789E-03 -.423E-04 0.188E-03
   0.964E+02 0.165E+01 0.958E+02   -.114E+03 0.814E+01 -.122E+03   0.174E+02 -.980E+01 0.260E+02   -.444E-03 0.147E-03 -.382E-03
   -.997E+02 -.133E+01 -.949E+02   0.116E+03 -.101E+02 0.121E+03   -.164E+02 0.114E+02 -.262E+02   0.172E-03 0.427E-03 -.300E-03
   -.925E+02 -.794E+01 -.106E+03   0.111E+03 -.146E+01 0.134E+03   -.180E+02 0.940E+01 -.274E+02   -.264E-03 -.606E-04 0.210E-03
   -.882E+02 -.112E+01 -.104E+03   0.105E+03 -.953E+01 0.131E+03   -.164E+02 0.106E+02 -.272E+02   0.176E-04 -.732E-04 -.697E-03
   -.512E+02 0.783E+02 0.979E+02   0.522E+02 -.983E+02 -.125E+03   -.105E+01 0.200E+02 0.269E+02   0.104E-03 0.558E-04 -.642E-03
   -.727E+02 0.956E+02 0.104E+03   0.768E+02 -.117E+03 -.131E+03   -.410E+01 0.209E+02 0.267E+02   0.800E-04 0.492E-03 0.194E-02
   -.497E+02 0.815E+02 0.956E+02   0.501E+02 -.102E+03 -.122E+03   -.421E+00 0.200E+02 0.259E+02   0.425E-03 0.496E-04 0.101E-03
   0.535E+02 -.827E+02 -.865E+02   -.520E+02 0.102E+03 0.112E+03   -.154E+01 -.197E+02 -.257E+02   0.376E-03 0.624E-03 0.500E-03
   0.526E+02 -.765E+02 -.105E+03   -.543E+02 0.969E+02 0.133E+03   0.166E+01 -.204E+02 -.274E+02   -.109E-03 -.182E-03 -.164E-03
   0.439E+02 -.762E+02 -.103E+03   -.430E+02 0.958E+02 0.130E+03   -.914E+00 -.197E+02 -.270E+02   -.233E-03 -.194E-03 -.976E-03
   -.412E+02 -.824E+02 0.978E+02   0.580E+02 0.927E+02 -.125E+03   -.168E+02 -.103E+02 0.272E+02   0.213E-03 0.139E-03 -.875E-03
   -.539E+02 -.936E+02 0.106E+03   0.722E+02 0.104E+03 -.134E+03   -.182E+02 -.105E+02 0.275E+02   -.201E-02 -.120E-03 0.389E-02
   -.450E+02 -.807E+02 0.936E+02   0.622E+02 0.904E+02 -.119E+03   -.172E+02 -.970E+01 0.258E+02   0.248E-03 0.257E-04 -.592E-03
   0.450E+02 0.850E+02 -.982E+02   -.624E+02 -.924E+02 0.125E+03   0.174E+02 0.743E+01 -.266E+02   -.493E-03 -.379E-03 0.109E-02
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   -.154E+00 -.377E-01 -.757E+02   0.167E+00 0.402E-01 0.836E+02   -.127E-01 -.396E-02 -.786E+01   0.257E-04 0.227E-04 -.170E-03
   -.724E-01 0.342E+00 -.756E+02   0.687E-01 -.382E+00 0.835E+02   0.273E-02 0.390E-01 -.787E+01   0.106E-04 0.496E-04 -.342E-04
   -.128E+02 -.297E+02 -.505E+02   0.140E+02 0.325E+02 0.577E+02   -.113E+01 -.279E+01 -.719E+01   0.503E-04 0.168E-03 0.133E-03
   -.232E+00 0.102E+00 -.748E+02   0.252E+00 -.127E+00 0.827E+02   -.195E-01 0.229E-01 -.785E+01   0.131E-04 0.548E-04 -.737E-04
   0.108E+02 0.220E+02 -.888E+01   -.127E+02 -.272E+02 0.102E+02   0.186E+01 0.518E+01 -.129E+01   -.118E-03 -.129E-04 -.676E-04
 -----------------------------------------------------------------------------------------------
   0.436E+01 0.475E+01 -.148E+03   0.853E-13 0.782E-13 0.306E-12   -.436E+01 -.474E+01 0.148E+03   0.108E-02 -.143E-02 -.208E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84305      0.70369      0.42845        -0.002774     -0.001476     -0.000329
      2.62357      0.62608      7.40517        -0.000612      0.001795      0.000488
      2.82879      0.69234     14.24963         0.001031     -0.001490      0.006861
      1.87587      7.55088      6.40074         0.008984     -0.002918      0.009262
      1.93812      7.56767     13.27235         0.000599      0.002307     -0.001869
      1.88418      7.55641     20.20999        -0.002950     -0.000584     -0.003711
      7.57687      2.12471      0.43973         0.002002      0.000567      0.001316
      7.71495      2.03191      7.41701         0.002712     -0.005206     -0.003939
      7.53812      2.10924     14.26278         0.002072      0.000603      0.004957
     -2.62811      6.11747      6.35819         0.000662      0.003029     -0.000123
     -2.81755      6.16665     13.24771        -0.001789      0.004087      0.004353
     -2.69876      6.13970     20.19914        -0.003126      0.001407      0.003774
      3.95489      5.47829      0.42325        -0.001982     -0.002053      0.001870
      3.99940      5.52853      7.32644         0.003660      0.004800     -0.007147
      3.94745      5.44042     14.26076        -0.003182     -0.006171      0.002508
      0.85150      2.97857      6.42592        -0.003046     -0.000818      0.006265
      0.82253      2.81667     13.27938         0.000750      0.003357      0.003133
      0.83539      2.88995     20.21204        -0.002422      0.000621      0.006162
      1.95477      7.63840      3.89979        -0.004212      0.002917      0.006853
      1.81556      7.54601     10.76323        -0.003315      0.001596      0.005753
      1.93749      7.60064     17.70888        -0.001663     -0.000670     -0.000570
      2.93619      0.74990      2.93017        -0.004094      0.002203      0.005246
      2.89411      0.75410      9.87243        -0.001152      0.000474      0.002833
      2.89768      0.71455     16.74943        -0.000778      0.002034      0.006702
     -2.72563      6.16912      3.86177        -0.001480     -0.004277      0.001595
     -2.67457      6.11004     10.74832         0.000472     -0.003797      0.008824
     -2.74525      6.15207     17.69742         0.003306     -0.003896      0.005554
      7.46697      2.17226      2.93893         0.000261     -0.002554      0.005473
      7.43954      2.15129      9.88437        -0.001483     -0.003792      0.007485
      7.45846      2.16094     16.76233        -0.003727     -0.003905      0.007717
      0.84949      2.74674      3.92590         0.003288      0.000898      0.008977
      0.81454      2.82139     10.77820         0.000494     -0.002038      0.002767
      0.82775      2.80942     17.71037         0.001114     -0.003350      0.003079
      3.97657      5.41932      2.92341         0.001106      0.003630      0.003373
      3.96586      5.60058      9.80413         0.016778      0.015307      0.030042
      3.95533      5.39989     16.76025         0.000086      0.003137     -0.002979
     -0.82633      4.03920      1.69303        -0.001747     -0.002868      0.002862
     -0.84696      4.04886      8.63779         0.008171      0.005928      0.001252
     -0.84488      4.02147     15.50143        -0.005338     -0.002913      0.002704
      5.64952      4.26795      5.11425        -0.002525     -0.002261     -0.001291
      5.61011      4.24311     11.98163         0.001979     -0.000645      0.002974
      5.63172      4.25162     18.95184        -0.000107      0.000114     -0.002276
      1.72664      5.54954      1.68595        -0.005462      0.002732     -0.001192
      1.72683      5.56945      8.55810        -0.013921      0.007886     -0.000023
      1.71260      5.52780     15.50540        -0.000275      0.001758     -0.001595
      3.08128      2.76518      5.16427        -0.008275      0.002591      0.001397
      3.06392      2.75225     12.02069        -0.000871      0.001241      0.000489
      3.07066      2.75761     18.94767        -0.002022      0.000866     -0.000048
     -0.84773      7.01482      1.66424        -0.001200     -0.000125      0.000328
     -0.89172      7.01189      8.58840        -0.001805      0.010524     -0.003208
     -0.87824      6.98714     15.47956         0.000525      0.001391      0.000850
      5.67271      1.31754      5.17748        -0.001539      0.004761      0.003708
      5.62462      1.27057     12.04961        -0.001585      0.003919      0.001045
      5.64491      1.29057     18.96320        -0.000205     -0.001043      0.000235
      5.04245      1.05209      1.61876        -0.004309     -0.003304      0.000249
      4.91654      1.07027      8.43639        -0.003229     -0.000285      0.000689
      5.01976      1.02427     15.44592        -0.001233      0.000170     -0.001267
     -0.24045      7.28542      5.10029         0.007612      0.004428      0.003106
     -0.26637      7.23297     12.10696        -0.008944     -0.005537      0.001290
     -0.24342      7.25138     18.92034        -0.004897     -0.002918      0.001255
      6.16512      3.85343      1.62203         0.002458     -0.001885     -0.001690
      6.18004      3.77742      8.47460         0.003343     -0.000426     -0.001455
      6.14750      3.84370     15.44298        -0.001972      0.001954     -0.000333
     -1.34089      4.42732      5.06133        -0.005757      0.005793      0.001495
     -1.38176      4.44484     12.09020         0.008701     -0.005784      0.001387
     -1.36255      4.44370     18.92732        -0.000079     -0.000947      0.001886
      3.16285      3.42244      1.65080        -0.001134      0.006041      0.002059
      3.21259      3.49776      8.61636         0.001060      0.003082      0.002055
      3.14626      3.39772     15.47904        -0.000132     -0.003679      0.000903
      1.63982      4.88740      5.03428        -0.002129     -0.006488     -0.002275
      1.60713      4.85440     12.02695        -0.001249     -0.010683     -0.001752
      1.62525      4.87793     18.90991        -0.000410      0.000402     -0.003774
      0.01445      0.01522      1.90995         0.000770     -0.000793     -0.009640
      4.62649      8.01729      9.32344         0.000989     -0.002237      0.007648
      4.76758      8.27071     15.73656         0.001121      0.000528     -0.000247
      0.01771      0.00702      5.34652         0.000772      0.001479     -0.008754
      9.52890      0.00237     12.11988         0.002933      0.000453     -0.003888
      0.00670      0.01008     19.17324        -0.000252     -0.001171     -0.004710
      1.20385      2.08724      1.64818        -0.000772     -0.001050      0.003965
      1.23832      2.23699      8.57750         0.002161      0.002867      0.001490
      1.19058      2.06517     15.51381        -0.001988     -0.000783      0.001468
      3.58909      6.22737      5.06151        -0.001581      0.000233      0.002365
      3.55313      6.16537     12.11855        -0.000809     -0.000261      0.001172
      3.58304      6.21078     18.94152        -0.000368     -0.000860      0.001742
      7.17388      0.01716      1.64228         0.000128      0.000337     -0.001474
      6.97023      0.02034      8.57332        -0.002467      0.000898      0.002910
      7.15751      0.00565     15.51108         0.000641     -0.002047     -0.001417
      2.39543      0.02108      5.06815         0.001270      0.000117     -0.000611
      2.41317      0.00181     12.06444        -0.002382     -0.002252      0.000689
      2.39916      0.00869     18.94060        -0.000335      0.000269     -0.000856
     -3.56925      6.21646      1.62969        -0.001527     -0.000109      0.000417
     -3.31190      6.08121      8.51840        -0.001622      0.000237     -0.002476
     -3.58347      6.20671     15.50241        -0.001672     -0.001352      0.001216
     -1.18325      2.06890      5.08593        -0.000692      0.001275     -0.000611
      8.31666      2.11072     12.07812         0.000019     -0.001617      0.000658
     -1.19020      2.08185     18.94625        -0.000945     -0.000208     -0.000776
      0.02959      5.51906      6.80260         0.000469      0.000573      0.000368
      0.00620      5.49325     13.81660         0.004063     -0.001645      0.000640
      0.01839      5.52276     20.66805        -0.000179     -0.000707      0.001947
      4.77283      2.84316      6.78444        -0.001034      0.001425      0.001259
      4.75800      2.76735     13.76711        -0.001144      0.003386     -0.000313
      4.77489      2.78047     20.64459        -0.001319      0.001709      0.000743
      4.80208      2.76333      3.36470        -0.002544     -0.001843     -0.002087
      4.79658      2.69639     10.32462         0.002541     -0.001577     -0.002870
      4.78818      2.75559     17.23386        -0.001229     -0.000132      0.001745
      0.00223      5.56192      3.34067         0.001966      0.000897      0.001153
     -0.00331      5.55552     10.34248         0.000455      0.001547     -0.002530
     -0.00909      5.52400     17.21815        -0.001171      0.000911     -0.000382
      3.68847      0.27315      1.65631         0.009228     -0.001634     -0.005567
      3.58212      0.26321      8.57225         0.006553     -0.012620     -0.005058
      3.66430      0.24831     15.48625         0.001625     -0.001147     -0.012625
      1.11845      8.05527      5.13794        -0.009162     -0.010876     -0.019247
      1.08591      8.01194     12.05695         0.018452     -0.003875     -0.004215
      1.10941      8.03216     18.95162         0.007454      0.001091      0.006885
      7.51580      3.06925      1.66962         0.001436      0.008256     -0.005166
      7.54548      3.01995      8.60179        -0.014350      0.003899     -0.002889
      7.49469      3.05562     15.49759         0.007803      0.006522     -0.009188
     -2.68386      5.22221      5.08717         0.013331      0.001003     -0.009538
     -2.73637      5.22033     12.02610        -0.011428      0.008561     -0.012597
     -2.71539      5.22530     18.94537        -0.002154      0.000799     -0.010263
      3.16953      4.98464      1.66837         0.004941     -0.010125     -0.007313
      3.18487      5.05658      8.55633        -0.005348     -0.027202     -0.029266
      3.15394      4.95819     15.51151         0.005068      0.006967     -0.008565
      1.63560      3.32796      5.12592         0.005662      0.000735     -0.015066
      1.61091      3.28964     12.03265         0.004786      0.015857     -0.001063
      1.62472      3.31564     18.94541         0.004966     -0.001655     -0.007186
     -4.75505      8.26418      6.32235        -0.000486     -0.001258      0.008403
      0.00509      0.04987     13.09706         0.000590     -0.001501      0.003071
      0.00829      0.01032     20.15166        -0.000432     -0.001457      0.004797
      0.01413      0.01000      2.88763        -0.000915     -0.001144      0.008633
     -0.00685      0.09503     10.23949        -0.000211     -0.001735     -0.010609
      4.77003      8.26779     16.71577         0.000398     -0.002070      0.001122
      4.29571      7.05698      9.55553         0.000837      0.006548     -0.002030
 -----------------------------------------------------------------------------------
    total drift:                               -0.002299      0.004452      0.004558


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.94377383 eV

  energy  without entropy=     -941.94377383  energy(sigma->0) =     -941.94377383
 
 d Force = 0.5027607E-05[-0.153E-03, 0.163E-03]  d Energy = 0.9150637E-05-0.412E-05
 d Force =-0.1801302E+00[-0.182E+00,-0.179E+00]  d Ewald  =-0.1801305E+00 0.280E-06


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


    POTLOK:  cpu time    0.07: real time    0.07


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


 stress matrix after NEB project (eV)
    -49.88378     -1.49773     -0.99413
     -1.49773    -49.96005     -1.51330
     -0.99413     -1.51330    -49.17166
  FORCES: max atom, RMS     0.040312    0.008952
  FORCE total and by dimension    0.103237    0.030042
  Stress total and by dimension   86.100487   49.960049
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.514E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3169
 eigenvalue spectrum of G is  0.3169


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


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61464.12 KBytes
  max/ min on nodes  :       5766.19       4791.63

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.40: real time    8.50


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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       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  :  4257
 total energy-change (2. order) :-0.5051054E-04  (-0.8461390E-03)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8853101 magnetization 

 Broyden mixing:
  rms(total) = 0.64724E-02    rms(broyden)= 0.64690E-02
  rms(prec ) = 0.65020E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.45159258
  -Hartree energ DENC   =    -17323.65348878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01992629
  PAW double counting   =    101786.73850381  -101783.16120187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.50437215
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94382481 eV

  energy without entropy =     -941.94382481  energy(sigma->0) =     -941.94382481


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.13: real time    1.14

 eigenvalue-minimisations  :  4159
 total energy-change (2. order) :-0.2886193E-04  (-0.3528641E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8853391 magnetization 

 Broyden mixing:
  rms(total) = 0.19559E-02    rms(broyden)= 0.19536E-02
  rms(prec ) = 0.20297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1883
  1.1883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.45159258
  -Hartree energ DENC   =    -17323.62372194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01793393
  PAW double counting   =    101784.87646155  -101781.29843613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.53289898
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94385367 eV

  energy without entropy =     -941.94385367  energy(sigma->0) =     -941.94385367


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.09: real time    1.10

 eigenvalue-minimisations  :  3843
 total energy-change (2. order) : 0.6443443E-05  (-0.1509512E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8852951 magnetization 

 Broyden mixing:
  rms(total) = 0.96915E-03    rms(broyden)= 0.96858E-03
  rms(prec ) = 0.10056E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4949
  0.9638  2.0260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.45159258
  -Hartree energ DENC   =    -17323.61954556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01782502
  PAW double counting   =    101784.35413456  -101780.77501946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.53804969
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94384723 eV

  energy without entropy =     -941.94384723  energy(sigma->0) =     -941.94384723


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.08: real time    0.08
       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    1.00: real time    1.00

 eigenvalue-minimisations  :  3295
 total energy-change (2. order) : 0.1419510E-05  (-0.5727522E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8852600 magnetization 

 Broyden mixing:
  rms(total) = 0.26679E-03    rms(broyden)= 0.26645E-03
  rms(prec ) = 0.28054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4908
  2.2411  1.1157  1.1157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.45159258
  -Hartree energ DENC   =    -17323.61715236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01781726
  PAW double counting   =    101783.87208141  -101780.29182292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.54157710
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94384581 eV

  energy without entropy =     -941.94384581  energy(sigma->0) =     -941.94384581


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




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


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.81

 eigenvalue-minimisations  :  2449
 total energy-change (2. order) : 0.5598122E-07  (-0.6368408E-07)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8852600 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.45159258
  -Hartree energ DENC   =    -17323.61543707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01771665
  PAW double counting   =    101783.71346155  -101780.13280720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.54358758
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.94384575 eV

  energy without entropy =     -941.94384575  energy(sigma->0) =     -941.94384575


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




 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 -71.2833       2 -71.8189       3 -71.3801       4 -71.5367       5 -71.5595
       6 -71.2178       7 -71.2664       8 -71.7864       9 -71.3992      10 -71.6023
      11 -71.4840      12 -71.2201      13 -71.2872      14 -71.8452      15 -71.4403
      16 -71.5700      17 -71.5152      18 -71.2061      19 -71.4677      20 -71.6236
      21 -71.2499      22 -71.3089      23 -71.7544      24 -71.2806      25 -71.5024
      26 -71.6170      27 -71.2500      28 -71.2960      29 -71.7819      30 -71.3040
      31 -71.4645      32 -71.6390      33 -71.2470      34 -71.3111      35 -72.1989
      36 -71.3121      37 -71.5175      38 -72.0131      39 -71.5894      40 -71.7649
      41 -71.7922      42 -71.4580      43 -71.5252      44 -72.0396      45 -71.6031
      46 -71.7680      47 -71.7787      48 -71.4563      49 -71.5284      50 -72.0440
      51 -71.5738      52 -71.7341      53 -71.8269      54 -71.4592      55 -71.5010
      56 -72.0953      57 -71.5422      58 -71.7092      59 -71.7853      60 -71.4381
      61 -71.4877      62 -72.0675      63 -71.5551      64 -71.7224      65 -71.7586
      66 -71.4400      67 -71.5018      68 -72.1658      69 -71.5600      70 -71.7167
      71 -71.8084      72 -71.4344      73 -70.9822      74 -73.4187      75 -70.9959
      76 -71.2770      77 -71.4778      78 -70.9149      79 -44.3921      80 -45.2407
      81 -44.4106      82 -44.5775      83 -44.7499      84 -44.3155      85 -44.3839
      86 -45.0006      87 -44.4183      88 -44.6098      89 -44.6529      90 -44.3181
      91 -44.3721      92 -45.1536      93 -44.4297      94 -44.6143      95 -44.6385
      96 -44.3171      97 -45.0639      98 -44.7990      99 -44.6532     100 -44.9258
     101 -44.8011     102 -44.5628     103 -44.8107     104 -45.1244     105 -44.6859
     106 -44.6906     107 -45.0220     108 -44.6052     109 -86.3394     110 -86.8591
     111 -86.3815     112 -86.5465     113 -86.6289     114 -86.2768     115 -86.3303
     116 -86.8399     117 -86.3952     118 -86.5744     119 -86.5994     120 -86.2766
     121 -86.3413     122 -86.9861     123 -86.4103     124 -86.5648     125 -86.6209
     126 -86.2721     127 -36.0834     128 -36.2298     129 -35.6399     130 -35.7207
     131 -36.9577     132 -35.6889     133 -36.3045
 
 
 
 E-fermi :   2.3102     XC(G=0): -10.0027     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3606      2.00000
      2     -36.2844      2.00000
      3     -36.2366      2.00000
      4     -36.1727      2.00000
      5     -36.1358      2.00000
      6     -36.1324      2.00000
      7     -36.0573      2.00000
      8     -35.9190      2.00000
      9     -35.9183      2.00000
     10     -35.9180      2.00000
     11     -35.8792      2.00000
     12     -35.8147      2.00000
     13     -35.7963      2.00000
     14     -35.7815      2.00000
     15     -35.7693      2.00000
     16     -35.7638      2.00000
     17     -35.7373      2.00000
     18     -35.7335      2.00000
     19     -35.7227      2.00000
     20     -35.7045      2.00000
     21     -35.6825      2.00000
     22     -35.5538      2.00000
     23     -35.5439      2.00000
     24     -35.5358      2.00000
     25     -35.5151      2.00000
     26     -35.5078      2.00000
     27     -35.4972      2.00000
     28     -35.4435      2.00000
     29     -35.4410      2.00000
     30     -35.4399      2.00000
     31     -18.6742      2.00000
     32     -18.5551      2.00000
     33     -18.5410      2.00000
     34     -18.3586      2.00000
     35     -18.3163      2.00000
     36     -18.3031      2.00000
     37     -18.2726      2.00000
     38     -18.2397      2.00000
     39     -18.2120      2.00000
     40     -18.1690      2.00000
     41     -18.1292      2.00000
     42     -18.0755      2.00000
     43     -18.0719      2.00000
     44     -18.0521      2.00000
     45     -18.0178      2.00000
     46     -18.0090      2.00000
     47     -17.9740      2.00000
     48     -17.8921      2.00000
     49     -17.8915      2.00000
     50     -17.6638      2.00000
     51     -17.5643      2.00000
     52     -17.5469      2.00000
     53     -17.5109      2.00000
     54     -17.4802      2.00000
     55     -17.4425      2.00000
     56     -17.4264      2.00000
     57     -17.3855      2.00000
     58     -17.3713      2.00000
     59     -17.3474      2.00000
     60     -17.3137      2.00000
     61     -17.3077      2.00000
     62     -17.2956      2.00000
     63     -17.2794      2.00000
     64     -17.2635      2.00000
     65     -17.2423      2.00000
     66     -17.2042      2.00000
     67     -17.1910      2.00000
     68     -17.1676      2.00000
     69     -17.1634      2.00000
     70     -17.1527      2.00000
     71     -17.1383      2.00000
     72     -17.1259      2.00000
     73     -17.1122      2.00000
     74     -17.0952      2.00000
     75     -17.0889      2.00000
     76     -17.0815      2.00000
     77     -17.0678      2.00000
     78     -17.0524      2.00000
     79     -17.0373      2.00000
     80     -17.0332      2.00000
     81     -17.0314      2.00000
     82     -17.0211      2.00000
     83     -17.0176      2.00000
     84     -17.0109      2.00000
     85     -16.9775      2.00000
     86     -16.9736      2.00000
     87     -16.9699      2.00000
     88     -16.9617      2.00000
     89     -16.9528      2.00000
     90     -16.9457      2.00000
     91     -16.9364      2.00000
     92     -16.9270      2.00000
     93     -16.9223      2.00000
     94     -16.9125      2.00000
     95     -16.8772      2.00000
     96     -16.8753      2.00000
     97     -16.8691      2.00000
     98     -16.8626      2.00000
     99     -16.8559      2.00000
    100     -16.8370      2.00000
    101     -16.8314      2.00000
    102     -16.8263      2.00000
    103     -16.8193      2.00000
    104     -16.8055      2.00000
    105     -16.7974      2.00000
    106     -16.7795      2.00000
    107     -16.7728      2.00000
    108     -16.7700      2.00000
    109     -16.7615      2.00000
    110     -16.7483      2.00000
    111     -16.7392      2.00000
    112     -16.7347      2.00000
    113     -16.7030      2.00000
    114     -16.6974      2.00000
    115     -16.6955      2.00000
    116     -16.6914      2.00000
    117     -16.6908      2.00000
    118     -16.6873      2.00000
    119     -16.6690      2.00000
    120     -16.6631      2.00000
    121     -16.6370      2.00000
    122     -16.6361      2.00000
    123     -16.6058      2.00000
    124     -16.6052      2.00000
    125     -16.5829      2.00000
    126     -16.5763      2.00000
    127     -16.5636      2.00000
    128     -16.5624      2.00000
    129     -16.5553      2.00000
    130     -16.5533      2.00000
    131     -16.5448      2.00000
    132     -16.4770      2.00000
    133     -16.4705      2.00000
    134     -16.4544      2.00000
    135     -16.4349      2.00000
    136     -16.4301      2.00000
    137     -16.4062      2.00000
    138     -16.3529      2.00000
    139     -16.3516      2.00000
    140     -15.7987      2.00000
    141     -15.7361      2.00000
    142     -15.6696      2.00000
    143     -15.6639      2.00000
    144     -15.5626      2.00000
    145     -15.5465      2.00000
    146     -15.5202      2.00000
    147     -15.4304      2.00000
    148     -15.4208      2.00000
    149     -15.4156      2.00000
    150     -15.3938      2.00000
    151     -15.3856      2.00000
    152     -15.3601      2.00000
    153     -15.3377      2.00000
    154     -15.3292      2.00000
    155     -15.2948      2.00000
    156     -15.2848      2.00000
    157     -15.2775      2.00000
    158     -15.2342      2.00000
    159     -15.2251      2.00000
    160     -15.2099      2.00000
    161     -15.2012      2.00000
    162     -15.1990      2.00000
    163     -15.1875      2.00000
    164     -15.1740      2.00000
    165     -15.1691      2.00000
    166     -15.1641      2.00000
    167     -15.1378      2.00000
    168     -15.1303      2.00000
    169     -15.1294      2.00000
    170     -15.0901      2.00000
    171     -15.0811      2.00000
    172     -15.0776      2.00000
    173     -15.0673      2.00000
    174     -15.0620      2.00000
    175     -15.0520      2.00000
    176     -14.9996      2.00000
    177     -14.9937      2.00000
    178     -14.9878      2.00000
    179     -14.9795      2.00000
    180     -14.9738      2.00000
    181     -14.9715      2.00000
    182     -14.9580      2.00000
    183     -14.9343      2.00000
    184     -14.9299      2.00000
    185     -14.9229      2.00000
    186     -14.8949      2.00000
    187     -14.8706      2.00000
    188     -14.8654      2.00000
    189     -14.8425      2.00000
    190     -14.8384      2.00000
    191     -14.8349      2.00000
    192     -14.7948      2.00000
    193     -14.7661      2.00000
    194     -14.7649      2.00000
    195     -14.7508      2.00000
    196     -14.5725      2.00000
    197     -14.5480      2.00000
    198     -14.4606      2.00000
    199      -6.0188      2.00000
    200      -5.4672      2.00000
    201      -5.2081      2.00000
    202      -5.1736      2.00000
    203      -5.1641      2.00000
    204      -5.1059      2.00000
    205      -4.9775      2.00000
    206      -4.9656      2.00000
    207      -4.9463      2.00000
    208      -4.9091      2.00000
    209      -4.8959      2.00000
    210      -4.8239      2.00000
    211      -4.7602      2.00000
    212      -4.7490      2.00000
    213      -4.6818      2.00000
    214      -4.6753      2.00000
    215      -4.6518      2.00000
    216      -4.5982      2.00000
    217      -4.5949      2.00000
    218      -3.7562      2.00000
    219      -3.3477      2.00000
    220      -3.2749      2.00000
    221      -3.2665      2.00000
    222      -3.1405      2.00000
    223      -3.0972      2.00000
    224      -3.0669      2.00000
    225      -3.0568      2.00000
    226      -3.0322      2.00000
    227      -3.0185      2.00000
    228      -2.9880      2.00000
    229      -2.9408      2.00000
    230      -2.9285      2.00000
    231      -2.9070      2.00000
    232      -2.8815      2.00000
    233      -2.8682      2.00000
    234      -2.8565      2.00000
    235      -2.8463      2.00000
    236      -2.8295      2.00000
    237      -2.8206      2.00000
    238      -2.7915      2.00000
    239      -2.7863      2.00000
    240      -2.7586      2.00000
    241      -2.7547      2.00000
    242      -2.7414      2.00000
    243      -2.7260      2.00000
    244      -2.7083      2.00000
    245      -2.6606      2.00000
    246      -2.6533      2.00000
    247      -2.6474      2.00000
    248      -2.6354      2.00000
    249      -2.6103      2.00000
    250      -2.5883      2.00000
    251      -2.5731      2.00000
    252      -2.5575      2.00000
    253      -2.5420      2.00000
    254      -2.5257      2.00000
    255      -2.5179      2.00000
    256      -2.5075      2.00000
    257      -2.4752      2.00000
    258      -2.4588      2.00000
    259      -2.4500      2.00000
    260      -2.4403      2.00000
    261      -2.3784      2.00000
    262      -2.3716      2.00000
    263      -2.3587      2.00000
    264      -2.3518      2.00000
    265      -2.3478      2.00000
    266      -2.3208      2.00000
    267      -2.2987      2.00000
    268      -2.2931      2.00000
    269      -2.2716      2.00000
    270      -2.2011      2.00000
    271      -2.1995      2.00000
    272      -2.1808      2.00000
    273      -2.1737      2.00000
    274      -2.1558      2.00000
    275      -2.0791      2.00000
    276      -1.9763      2.00000
    277      -1.6410      2.00000
    278      -1.3534      2.00000
    279      -1.2608      2.00000
    280      -1.2028      2.00000
    281      -1.0793      2.00000
    282      -1.0539      2.00000
    283      -0.9845      2.00000
    284      -0.9745      2.00000
    285      -0.9288      2.00000
    286      -0.8998      2.00000
    287      -0.8786      2.00000
    288      -0.8731      2.00000
    289      -0.8374      2.00000
    290      -0.8180      2.00000
    291      -0.7357      2.00000
    292      -0.7276      2.00000
    293      -0.7206      2.00000
    294      -0.7055      2.00000
    295      -0.6786      2.00000
    296      -0.6649      2.00000
    297      -0.6348      2.00000
    298      -0.6233      2.00000
    299      -0.6198      2.00000
    300      -0.6000      2.00000
    301      -0.5747      2.00000
    302      -0.5587      2.00000
    303      -0.5421      2.00000
    304      -0.5183      2.00000
    305      -0.5101      2.00000
    306      -0.4916      2.00000
    307      -0.4510      2.00000
    308      -0.4398      2.00000
    309      -0.4334      2.00000
    310      -0.4158      2.00000
    311      -0.4101      2.00000
    312      -0.4049      2.00000
    313      -0.3861      2.00000
    314      -0.3809      2.00000
    315      -0.3641      2.00000
    316      -0.3520      2.00000
    317      -0.3091      2.00000
    318      -0.2951      2.00000
    319      -0.2890      2.00000
    320      -0.2808      2.00000
    321      -0.2638      2.00000
    322      -0.2548      2.00000
    323      -0.2399      2.00000
    324      -0.2321      2.00000
    325      -0.1870      2.00000
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    333      -0.0871      2.00000
    334      -0.0663      2.00000
    335      -0.0267      2.00000
    336      -0.0144      2.00000
    337      -0.0059      2.00000
    338       0.0248      2.00000
    339       0.0822      2.00000
    340       0.0934      2.00000
    341       0.1196      2.00000
    342       0.1215      2.00000
    343       0.1427      2.00000
    344       0.1636      2.00000
    345       0.1953      2.00000
    346       0.2134      2.00000
    347       0.2206      2.00000
    348       0.2272      2.00000
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    350       0.2522      2.00000
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    352       0.2761      2.00000
    353       0.2888      2.00000
    354       0.3077      2.00000
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    372       0.8578      2.00000
    373       0.8981      2.00000
    374       0.9622      2.00000
    375       0.9804      2.00000
    376       0.9965      2.00000
    377       1.0104      2.00000
    378       1.0400      2.00000
    379       1.0525      2.00000
    380       1.0839      2.00000
    381       1.1015      2.00000
    382       1.1042      2.00000
    383       1.1092      2.00000
    384       1.1550      2.00000
    385       1.1685      2.00000
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    397       1.3641      2.00000
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    400       1.4233      2.00000
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    430       1.9813      2.00000
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    432       2.0011      2.00000
    433       6.8643      0.00000
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    436       8.1106      0.00000
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    441       8.4602      0.00000
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    456       8.8500      0.00000
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    458       8.8898      0.00000
    459       8.9064      0.00000
    460       8.9344      0.00000
    461       8.9418      0.00000
    462       8.9518      0.00000
    463       8.9623      0.00000
    464       8.9802      0.00000
    465       9.0184      0.00000
    466       9.0317      0.00000
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    468       9.0624      0.00000
    469       9.0692      0.00000
    470       9.1073      0.00000
    471       9.1267      0.00000
    472       9.1333      0.00000
    473       9.1691      0.00000
    474       9.2004      0.00000
    475       9.2283      0.00000
    476       9.2350      0.00000
    477       9.2558      0.00000
    478       9.2874      0.00000
    479       9.2998      0.00000
    480       9.3036      0.00000
    481       9.3097      0.00000
    482       9.3249      0.00000
    483       9.3440      0.00000
    484       9.3608      0.00000
    485       9.3763      0.00000
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    487       9.4104      0.00000
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    489       9.4294      0.00000
    490       9.4400      0.00000
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    500       9.5973      0.00000
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    509       9.7298      0.00000
    510       9.7457      0.00000
    511       9.7552      0.00000
    512       9.7821      0.00000
    513       9.7962      0.00000
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    519       9.8947      0.00000
    520       9.9084      0.00000
    521       9.9414      0.00000
    522       9.9830      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3606      2.00000
      2     -36.2844      2.00000
      3     -36.2366      2.00000
      4     -36.1727      2.00000
      5     -36.1358      2.00000
      6     -36.1324      2.00000
      7     -36.0573      2.00000
      8     -35.9190      2.00000
      9     -35.9183      2.00000
     10     -35.9181      2.00000
     11     -35.8792      2.00000
     12     -35.8146      2.00000
     13     -35.7963      2.00000
     14     -35.7815      2.00000
     15     -35.7693      2.00000
     16     -35.7638      2.00000
     17     -35.7374      2.00000
     18     -35.7335      2.00000
     19     -35.7227      2.00000
     20     -35.7045      2.00000
     21     -35.6825      2.00000
     22     -35.5538      2.00000
     23     -35.5439      2.00000
     24     -35.5358      2.00000
     25     -35.5151      2.00000
     26     -35.5078      2.00000
     27     -35.4972      2.00000
     28     -35.4435      2.00000
     29     -35.4410      2.00000
     30     -35.4399      2.00000
     31     -18.6896      2.00000
     32     -18.5993      2.00000
     33     -18.4850      2.00000
     34     -18.3837      2.00000
     35     -18.3294      2.00000
     36     -18.2987      2.00000
     37     -18.2718      2.00000
     38     -18.2430      2.00000
     39     -18.1853      2.00000
     40     -18.1524      2.00000
     41     -18.1083      2.00000
     42     -18.0930      2.00000
     43     -18.0740      2.00000
     44     -18.0396      2.00000
     45     -18.0149      2.00000
     46     -18.0057      2.00000
     47     -17.9783      2.00000
     48     -17.9225      2.00000
     49     -17.8588      2.00000
     50     -17.6449      2.00000
     51     -17.6017      2.00000
     52     -17.5181      2.00000
     53     -17.4947      2.00000
     54     -17.4770      2.00000
     55     -17.4413      2.00000
     56     -17.4298      2.00000
     57     -17.3856      2.00000
     58     -17.3640      2.00000
     59     -17.3440      2.00000
     60     -17.3251      2.00000
     61     -17.3076      2.00000
     62     -17.2894      2.00000
     63     -17.2845      2.00000
     64     -17.2367      2.00000
     65     -17.2150      2.00000
     66     -17.2076      2.00000
     67     -17.1987      2.00000
     68     -17.1951      2.00000
     69     -17.1700      2.00000
     70     -17.1561      2.00000
     71     -17.1393      2.00000
     72     -17.1284      2.00000
     73     -17.1241      2.00000
     74     -17.1111      2.00000
     75     -17.0907      2.00000
     76     -17.0831      2.00000
     77     -17.0752      2.00000
     78     -17.0586      2.00000
     79     -17.0430      2.00000
     80     -17.0365      2.00000
     81     -17.0341      2.00000
     82     -17.0150      2.00000
     83     -17.0063      2.00000
     84     -16.9971      2.00000
     85     -16.9901      2.00000
     86     -16.9851      2.00000
     87     -16.9732      2.00000
     88     -16.9659      2.00000
     89     -16.9607      2.00000
     90     -16.9411      2.00000
     91     -16.9372      2.00000
     92     -16.9306      2.00000
     93     -16.9099      2.00000
     94     -16.9016      2.00000
     95     -16.8934      2.00000
     96     -16.8785      2.00000
     97     -16.8676      2.00000
     98     -16.8614      2.00000
     99     -16.8546      2.00000
    100     -16.8472      2.00000
    101     -16.8302      2.00000
    102     -16.8251      2.00000
    103     -16.8161      2.00000
    104     -16.8057      2.00000
    105     -16.7934      2.00000
    106     -16.7845      2.00000
    107     -16.7738      2.00000
    108     -16.7704      2.00000
    109     -16.7587      2.00000
    110     -16.7514      2.00000
    111     -16.7451      2.00000
    112     -16.7337      2.00000
    113     -16.7195      2.00000
    114     -16.7079      2.00000
    115     -16.7059      2.00000
    116     -16.7001      2.00000
    117     -16.6882      2.00000
    118     -16.6797      2.00000
    119     -16.6625      2.00000
    120     -16.6404      2.00000
    121     -16.6358      2.00000
    122     -16.6209      2.00000
    123     -16.6070      2.00000
    124     -16.6007      2.00000
    125     -16.5879      2.00000
    126     -16.5821      2.00000
    127     -16.5729      2.00000
    128     -16.5586      2.00000
    129     -16.5530      2.00000
    130     -16.5520      2.00000
    131     -16.5356      2.00000
    132     -16.4960      2.00000
    133     -16.4791      2.00000
    134     -16.4439      2.00000
    135     -16.4338      2.00000
    136     -16.4138      2.00000
    137     -16.3989      2.00000
    138     -16.3750      2.00000
    139     -16.3455      2.00000
    140     -15.7945      2.00000
    141     -15.7256      2.00000
    142     -15.6899      2.00000
    143     -15.6278      2.00000
    144     -15.5518      2.00000
    145     -15.5427      2.00000
    146     -15.5111      2.00000
    147     -15.4681      2.00000
    148     -15.4564      2.00000
    149     -15.4054      2.00000
    150     -15.3869      2.00000
    151     -15.3703      2.00000
    152     -15.3601      2.00000
    153     -15.3402      2.00000
    154     -15.3291      2.00000
    155     -15.3056      2.00000
    156     -15.2990      2.00000
    157     -15.2685      2.00000
    158     -15.2498      2.00000
    159     -15.2191      2.00000
    160     -15.2087      2.00000
    161     -15.2035      2.00000
    162     -15.1958      2.00000
    163     -15.1930      2.00000
    164     -15.1866      2.00000
    165     -15.1823      2.00000
    166     -15.1611      2.00000
    167     -15.1523      2.00000
    168     -15.1432      2.00000
    169     -15.1211      2.00000
    170     -15.0889      2.00000
    171     -15.0850      2.00000
    172     -15.0765      2.00000
    173     -15.0501      2.00000
    174     -15.0461      2.00000
    175     -15.0346      2.00000
    176     -15.0235      2.00000
    177     -15.0083      2.00000
    178     -14.9956      2.00000
    179     -14.9915      2.00000
    180     -14.9855      2.00000
    181     -14.9605      2.00000
    182     -14.9559      2.00000
    183     -14.9363      2.00000
    184     -14.9122      2.00000
    185     -14.8965      2.00000
    186     -14.8910      2.00000
    187     -14.8798      2.00000
    188     -14.8644      2.00000
    189     -14.8562      2.00000
    190     -14.8293      2.00000
    191     -14.8069      2.00000
    192     -14.7953      2.00000
    193     -14.7762      2.00000
    194     -14.7636      2.00000
    195     -14.7304      2.00000
    196     -14.5563      2.00000
    197     -14.5399      2.00000
    198     -14.4644      2.00000
    199      -6.0400      2.00000
    200      -5.3252      2.00000
    201      -5.2787      2.00000
    202      -5.2075      2.00000
    203      -5.1070      2.00000
    204      -5.0544      2.00000
    205      -4.9839      2.00000
    206      -4.9788      2.00000
    207      -4.9588      2.00000
    208      -4.9102      2.00000
    209      -4.8975      2.00000
    210      -4.8142      2.00000
    211      -4.7977      2.00000
    212      -4.7648      2.00000
    213      -4.7016      2.00000
    214      -4.6916      2.00000
    215      -4.6661      2.00000
    216      -4.6105      2.00000
    217      -4.5430      2.00000
    218      -3.7872      2.00000
    219      -3.4463      2.00000
    220      -3.3840      2.00000
    221      -3.2661      2.00000
    222      -3.2443      2.00000
    223      -3.1268      2.00000
    224      -3.1162      2.00000
    225      -3.0891      2.00000
    226      -3.0720      2.00000
    227      -3.0403      2.00000
    228      -3.0068      2.00000
    229      -2.9831      2.00000
    230      -2.9709      2.00000
    231      -2.9681      2.00000
    232      -2.9312      2.00000
    233      -2.9190      2.00000
    234      -2.8858      2.00000
    235      -2.8483      2.00000
    236      -2.8337      2.00000
    237      -2.8060      2.00000
    238      -2.7681      2.00000
    239      -2.7565      2.00000
    240      -2.7417      2.00000
    241      -2.7365      2.00000
    242      -2.7180      2.00000
    243      -2.7036      2.00000
    244      -2.6874      2.00000
    245      -2.6728      2.00000
    246      -2.6546      2.00000
    247      -2.6504      2.00000
    248      -2.6312      2.00000
    249      -2.6114      2.00000
    250      -2.6024      2.00000
    251      -2.5908      2.00000
    252      -2.5682      2.00000
    253      -2.5453      2.00000
    254      -2.5202      2.00000
    255      -2.5008      2.00000
    256      -2.4875      2.00000
    257      -2.4613      2.00000
    258      -2.4368      2.00000
    259      -2.4266      2.00000
    260      -2.3915      2.00000
    261      -2.3862      2.00000
    262      -2.3663      2.00000
    263      -2.3443      2.00000
    264      -2.3393      2.00000
    265      -2.3050      2.00000
    266      -2.2748      2.00000
    267      -2.2595      2.00000
    268      -2.2337      2.00000
    269      -2.2088      2.00000
    270      -2.1785      2.00000
    271      -2.1680      2.00000
    272      -2.1422      2.00000
    273      -2.1064      2.00000
    274      -2.0904      2.00000
    275      -2.0226      2.00000
    276      -1.9795      2.00000
    277      -1.6335      2.00000
    278      -1.2934      2.00000
    279      -1.1907      2.00000
    280      -1.1161      2.00000
    281      -1.0698      2.00000
    282      -1.0085      2.00000
    283      -0.9949      2.00000
    284      -0.9586      2.00000
    285      -0.9176      2.00000
    286      -0.8555      2.00000
    287      -0.8443      2.00000
    288      -0.8164      2.00000
    289      -0.7932      2.00000
    290      -0.7733      2.00000
    291      -0.7473      2.00000
    292      -0.7393      2.00000
    293      -0.7134      2.00000
    294      -0.7018      2.00000
    295      -0.6902      2.00000
    296      -0.6842      2.00000
    297      -0.6504      2.00000
    298      -0.6234      2.00000
    299      -0.6182      2.00000
    300      -0.5965      2.00000
    301      -0.5783      2.00000
    302      -0.5664      2.00000
    303      -0.5498      2.00000
    304      -0.5299      2.00000
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    310      -0.4074      2.00000
    311      -0.3972      2.00000
    312      -0.3842      2.00000
    313      -0.3693      2.00000
    314      -0.3600      2.00000
    315      -0.3449      2.00000
    316      -0.3369      2.00000
    317      -0.3230      2.00000
    318      -0.3012      2.00000
    319      -0.2991      2.00000
    320      -0.2924      2.00000
    321      -0.2620      2.00000
    322      -0.2347      2.00000
    323      -0.2326      2.00000
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    327      -0.1840      2.00000
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    329      -0.1498      2.00000
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    331      -0.1194      2.00000
    332      -0.1083      2.00000
    333      -0.0885      2.00000
    334      -0.0722      2.00000
    335      -0.0514      2.00000
    336      -0.0132      2.00000
    337       0.0065      2.00000
    338       0.0162      2.00000
    339       0.0347      2.00000
    340       0.0409      2.00000
    341       0.0663      2.00000
    342       0.0715      2.00000
    343       0.0838      2.00000
    344       0.1266      2.00000
    345       0.1480      2.00000
    346       0.1740      2.00000
    347       0.1956      2.00000
    348       0.2077      2.00000
    349       0.2237      2.00000
    350       0.2367      2.00000
    351       0.2617      2.00000
    352       0.2700      2.00000
    353       0.3050      2.00000
    354       0.3284      2.00000
    355       0.3308      2.00000
    356       0.3701      2.00000
    357       0.4009      2.00000
    358       0.4246      2.00000
    359       0.4503      2.00000
    360       0.4654      2.00000
    361       0.4843      2.00000
    362       0.5174      2.00000
    363       0.5369      2.00000
    364       0.5610      2.00000
    365       0.6393      2.00000
    366       0.6758      2.00000
    367       0.6926      2.00000
    368       0.7128      2.00000
    369       0.7260      2.00000
    370       0.7646      2.00000
    371       0.8274      2.00000
    372       0.8577      2.00000
    373       0.8845      2.00000
    374       0.9358      2.00000
    375       0.9749      2.00000
    376       0.9896      2.00000
    377       1.0250      2.00000
    378       1.0323      2.00000
    379       1.0676      2.00000
    380       1.1025      2.00000
    381       1.1158      2.00000
    382       1.1251      2.00000
    383       1.1612      2.00000
    384       1.1697      2.00000
    385       1.1802      2.00000
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    387       1.2127      2.00000
    388       1.2274      2.00000
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    395       1.3404      2.00000
    396       1.3477      2.00000
    397       1.3720      2.00000
    398       1.3783      2.00000
    399       1.3884      2.00000
    400       1.3939      2.00000
    401       1.3996      2.00000
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    405       1.4689      2.00000
    406       1.4778      2.00000
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    410       1.5358      2.00000
    411       1.5517      2.00000
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    424       1.7805      2.00000
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    428       1.8483      2.00000
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    432       2.0354      2.00000
    433       7.3025      0.00000
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    436       8.0871      0.00000
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    443       8.4802      0.00000
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    445       8.5703      0.00000
    446       8.5854      0.00000
    447       8.6316      0.00000
    448       8.6641      0.00000
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    450       8.7088      0.00000
    451       8.7138      0.00000
    452       8.7562      0.00000
    453       8.7709      0.00000
    454       8.8089      0.00000
    455       8.8166      0.00000
    456       8.8408      0.00000
    457       8.8567      0.00000
    458       8.8849      0.00000
    459       8.9217      0.00000
    460       8.9392      0.00000
    461       8.9449      0.00000
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    464       9.0190      0.00000
    465       9.0325      0.00000
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    481       9.2867      0.00000
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    500       9.5700      0.00000
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    521       9.9527      0.00000
    522       9.9951      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3606      2.00000
      2     -36.2844      2.00000
      3     -36.2366      2.00000
      4     -36.1727      2.00000
      5     -36.1358      2.00000
      6     -36.1324      2.00000
      7     -36.0573      2.00000
      8     -35.9190      2.00000
      9     -35.9183      2.00000
     10     -35.9181      2.00000
     11     -35.8792      2.00000
     12     -35.8146      2.00000
     13     -35.7963      2.00000
     14     -35.7815      2.00000
     15     -35.7693      2.00000
     16     -35.7638      2.00000
     17     -35.7374      2.00000
     18     -35.7335      2.00000
     19     -35.7227      2.00000
     20     -35.7045      2.00000
     21     -35.6825      2.00000
     22     -35.5538      2.00000
     23     -35.5439      2.00000
     24     -35.5358      2.00000
     25     -35.5151      2.00000
     26     -35.5078      2.00000
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    220      -3.3581      2.00000
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    392       1.2914      2.00000
    393       1.3187      2.00000
    394       1.3232      2.00000
    395       1.3289      2.00000
    396       1.3418      2.00000
    397       1.3676      2.00000
    398       1.3804      2.00000
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    400       1.4027      2.00000
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    411       1.5425      2.00000
    412       1.5563      2.00000
    413       1.5937      2.00000
    414       1.6050      2.00000
    415       1.6176      2.00000
    416       1.6270      2.00000
    417       1.6393      2.00000
    418       1.6540      2.00000
    419       1.6797      2.00000
    420       1.6850      2.00000
    421       1.6875      2.00000
    422       1.7409      2.00000
    423       1.7617      2.00000
    424       1.7801      2.00000
    425       1.8005      2.00000
    426       1.8179      2.00000
    427       1.8383      2.00000
    428       1.8460      2.00000
    429       1.9253      2.00000
    430       1.9554      2.00000
    431       1.9856      2.00000
    432       2.0361      2.00000
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    452       8.7578      0.00000
    453       8.7794      0.00000
    454       8.8006      0.00000
    455       8.8336      0.00000
    456       8.8486      0.00000
    457       8.8649      0.00000
    458       8.8806      0.00000
    459       8.9141      0.00000
    460       8.9396      0.00000
    461       8.9497      0.00000
    462       8.9622      0.00000
    463       8.9814      0.00000
    464       9.0116      0.00000
    465       9.0312      0.00000
    466       9.0586      0.00000
    467       9.0794      0.00000
    468       9.1079      0.00000
    469       9.1231      0.00000
    470       9.1296      0.00000
    471       9.1477      0.00000
    472       9.1660      0.00000
    473       9.1837      0.00000
    474       9.1987      0.00000
    475       9.2108      0.00000
    476       9.2171      0.00000
    477       9.2279      0.00000
    478       9.2595      0.00000
    479       9.2667      0.00000
    480       9.2785      0.00000
    481       9.2992      0.00000
    482       9.3177      0.00000
    483       9.3317      0.00000
    484       9.3386      0.00000
    485       9.3495      0.00000
    486       9.3578      0.00000
    487       9.3631      0.00000
    488       9.3918      0.00000
    489       9.4130      0.00000
    490       9.4194      0.00000
    491       9.4298      0.00000
    492       9.4468      0.00000
    493       9.4590      0.00000
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    496       9.5164      0.00000
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    499       9.5616      0.00000
    500       9.5654      0.00000
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    508       9.6701      0.00000
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    510       9.6981      0.00000
    511       9.7178      0.00000
    512       9.7279      0.00000
    513       9.7558      0.00000
    514       9.7836      0.00000
    515       9.8013      0.00000
    516       9.8165      0.00000
    517       9.8459      0.00000
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    520       9.9201      0.00000
    521       9.9540      0.00000
    522       9.9786      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
 12.341 -15.028   0.023  -0.066  -0.044  -0.029   0.083   0.055
-15.028  18.321  -0.029   0.084   0.056   0.037  -0.106  -0.070
  0.023  -0.029  -8.520   0.026   0.020  10.243  -0.034  -0.027
 -0.066   0.084   0.026  -8.597  -0.053  -0.034  10.346   0.071
 -0.044   0.056   0.020  -0.053  -8.552  -0.027   0.071  10.286
 -0.029   0.037  10.243  -0.034  -0.027 -12.163   0.046   0.036
  0.083  -0.106  -0.034  10.346   0.071   0.046 -12.301  -0.096
  0.055  -0.070  -0.027   0.071  10.286   0.036  -0.096 -12.221
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.086   0.251   0.168  -0.037   0.110   0.074
  0.522   0.138  -0.081   0.235   0.156  -0.020   0.061   0.041
 -0.086  -0.081   2.211  -0.037  -0.045   0.263  -0.036  -0.031
  0.251   0.235  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.264  -0.031   0.081   0.308
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.377   0.081  -0.011   0.070   0.024
  0.074   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


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


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    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  3163.90348  3163.90348  3163.90348
  Ewald  -16936.73947-16821.92113-15778.25824    26.76851    42.15606    -0.00206
  Hartree  5573.96974  5616.35900  6133.28559     6.67597    16.36340    -1.79117
  E(xc)   -4053.98557 -4053.40027 -4048.91697     0.17797     0.02499     0.05897
  Local   -1917.71535 -2053.81272 -3552.54230   -25.56440   -52.15527     3.37170
  n-local -2182.79546 -2182.44789 -2200.43658     0.51724     1.11857    -0.48268
  augment  1164.47796  1163.14359  1165.23161    -0.56424    -0.52253     0.04290
  Kinetic 15138.98327 15118.25125 15068.47733    -9.51288    -8.52240    -2.19677
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -49.90140   -49.92469   -49.25608    -1.50183    -1.53718    -0.99910
  in kB     -48.79723   -48.82001   -48.16619    -1.46860    -1.50316    -0.97700
  external pressure =      -48.59 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
 -----------------------------------------------------------------------------------------------
   0.951E+02 0.512E+01 0.976E+02   -.113E+03 0.428E+01 -.125E+03   0.179E+02 -.940E+01 0.270E+02   0.970E-04 0.273E-04 0.536E-03
   0.121E+03 0.229E+01 0.104E+03   -.141E+03 0.499E+01 -.130E+03   0.204E+02 -.729E+01 0.264E+02   0.344E-03 -.128E-03 -.321E-03
   0.964E+02 0.164E+01 0.959E+02   -.114E+03 0.816E+01 -.122E+03   0.174E+02 -.980E+01 0.260E+02   0.175E-03 -.102E-03 0.176E-03
   -.996E+02 -.138E+01 -.948E+02   0.116E+03 -.100E+02 0.121E+03   -.164E+02 0.114E+02 -.262E+02   0.664E-04 -.362E-03 -.372E-04
   -.925E+02 -.794E+01 -.106E+03   0.111E+03 -.146E+01 0.134E+03   -.180E+02 0.940E+01 -.274E+02   0.134E-03 -.894E-04 -.111E-03
   -.882E+02 -.110E+01 -.104E+03   0.105E+03 -.955E+01 0.131E+03   -.164E+02 0.107E+02 -.272E+02   -.399E-04 -.238E-04 0.524E-03
   -.512E+02 0.783E+02 0.979E+02   0.522E+02 -.983E+02 -.125E+03   -.105E+01 0.200E+02 0.269E+02   -.100E-03 0.364E-04 0.567E-03
   -.727E+02 0.956E+02 0.104E+03   0.768E+02 -.116E+03 -.131E+03   -.411E+01 0.209E+02 0.267E+02   -.135E-03 -.189E-03 -.758E-03
   -.497E+02 0.816E+02 0.956E+02   0.501E+02 -.102E+03 -.122E+03   -.418E+00 0.200E+02 0.259E+02   -.233E-04 -.437E-04 0.523E-04
   0.535E+02 -.826E+02 -.865E+02   -.520E+02 0.102E+03 0.112E+03   -.153E+01 -.197E+02 -.257E+02   0.168E-04 -.582E-04 -.313E-03
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   0.322E+02 -.293E+02 -.122E+01   -.310E+02 0.296E+02 0.171E+01   -.122E+01 -.379E+00 -.495E+00   0.103E-03 0.228E-03 -.139E-04
   -.310E+02 0.319E+02 0.171E+00   0.298E+02 -.324E+02 -.489E+00   0.121E+01 0.501E+00 0.322E+00   0.238E-03 0.140E-03 -.466E-03
   -.307E+02 0.290E+02 0.511E+01   0.297E+02 -.297E+02 -.454E+01   0.101E+01 0.657E+00 -.561E+00   0.137E-03 0.308E-03 -.193E-03
   -.313E+02 0.295E+02 -.526E+00   0.301E+02 -.300E+02 0.765E+00   0.116E+01 0.511E+00 -.238E+00   0.154E-03 0.810E-04 0.352E-03
   -.183E-01 0.379E+00 -.819E+02   0.458E-01 -.497E+00 0.897E+02   -.281E-01 0.118E+00 -.787E+01   0.119E-04 -.630E-04 -.720E-04
   -.188E+01 -.298E+01 -.781E+02   0.210E+01 0.333E+01 0.860E+02   -.217E+00 -.354E+00 -.785E+01   -.351E-04 -.407E-04 -.661E-05
   -.154E+00 -.383E-01 -.757E+02   0.166E+00 0.409E-01 0.835E+02   -.127E-01 -.396E-02 -.785E+01   -.269E-04 -.207E-04 0.124E-03
   -.692E-01 0.343E+00 -.755E+02   0.654E-01 -.383E+00 0.834E+02   0.291E-02 0.390E-01 -.786E+01   -.190E-05 -.165E-04 0.747E-05
   -.128E+02 -.297E+02 -.506E+02   0.140E+02 0.325E+02 0.578E+02   -.114E+01 -.280E+01 -.720E+01   -.236E-04 -.801E-04 -.386E-04
   -.231E+00 0.105E+00 -.748E+02   0.251E+00 -.130E+00 0.827E+02   -.194E-01 0.232E-01 -.785E+01   -.165E-04 -.381E-04 0.510E-04
   0.109E+02 0.220E+02 -.886E+01   -.127E+02 -.272E+02 0.102E+02   0.186E+01 0.519E+01 -.129E+01   0.323E-04 -.209E-04 0.933E-05
 -----------------------------------------------------------------------------------------------
   0.448E+01 0.469E+01 -.148E+03   -.286E-12 0.522E-12 -.108E-12   -.448E+01 -.469E+01 0.148E+03   -.952E-05 0.183E-02 0.145E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84301      0.70367      0.42845        -0.001130     -0.001448      0.000800
      2.62356      0.62611      7.40518         0.000624      0.000921      0.000693
      2.82880      0.69231     14.24974        -0.002655      0.000021      0.000505
      1.87601      7.55083      6.40089         0.001733     -0.000003     -0.003195
      1.93813      7.56771     13.27232         0.004031      0.000574      0.001129
      1.88414      7.55640     20.20993         0.000686     -0.001960      0.001981
      7.57690      2.12472      0.43975         0.001754      0.000625      0.000910
      7.71499      2.03183      7.41695         0.000803     -0.001141      0.000680
      7.53815      2.10925     14.26286         0.002758     -0.001114      0.001648
     -2.62810      6.11752      6.35819         0.001439      0.001400     -0.003124
     -2.81758      6.16671     13.24777        -0.002348      0.001379     -0.000393
     -2.69881      6.13972     20.19920        -0.003296     -0.001716     -0.001015
      3.95486      5.47826      0.42328        -0.000013     -0.001664     -0.001499
      3.99945      5.52860      7.32633         0.002294      0.001515     -0.005718
      3.94740      5.44032     14.26079         0.000588     -0.003050     -0.004309
      0.85145      2.97856      6.42602         0.001736      0.001862     -0.002226
      0.82255      2.81672     13.27943         0.002771      0.005171      0.000664
      0.83535      2.88996     20.21214         0.001195      0.002573      0.000453
      1.95471      7.63845      3.89990         0.000105     -0.000258     -0.002659
      1.81550      7.54604     10.76331         0.001410     -0.001042     -0.001250
      1.93747      7.60063     17.70887        -0.001468     -0.000515      0.000652
      2.93612      0.74993      2.93025         0.000332      0.000259     -0.001097
      2.89409      0.75411      9.87247         0.001794     -0.001943     -0.002596
      2.89766      0.71458     16.74953         0.003167     -0.000354     -0.000646
     -2.72565      6.16905      3.86180        -0.000359     -0.000640     -0.003385
     -2.67457      6.10998     10.74845         0.000184      0.002228     -0.001327
     -2.74520      6.15201     17.69751         0.002571      0.000202     -0.001029
      7.46698      2.17222      2.93902         0.000168      0.001452     -0.000473
      7.43952      2.15124      9.88448        -0.002554      0.000374      0.000726
      7.45840      2.16088     16.76245        -0.003182      0.001789     -0.000647
      0.84955      2.74676      3.92604        -0.001005     -0.002298      0.000354
      0.81455      2.82136     10.77825         0.001651     -0.000784      0.003199
      0.82776      2.80937     17.71041         0.000148     -0.004055      0.000890
      3.97659      5.41938      2.92346        -0.001173      0.001544     -0.001283
      3.96612      5.60082      9.80460         0.000419      0.001053     -0.000931
      3.95533      5.39993     16.76021         0.000328      0.003638     -0.003321
     -0.82636      4.03915      1.69308         0.001497      0.000532      0.002987
     -0.84684      4.04895      8.63781        -0.000695      0.000012      0.000694
     -0.84496      4.02143     15.50147         0.000913      0.002130      0.002335
      5.64948      4.26792      5.11423         0.003100      0.001607     -0.001559
      5.61014      4.24310     11.98168        -0.000000     -0.001221      0.002131
      5.63172      4.25162     18.95180        -0.001118     -0.000309     -0.002579
      1.72655      5.54958      1.68593         0.000914     -0.000093     -0.001426
      1.72661      5.56957      8.55810        -0.001238      0.001590     -0.001504
      1.71259      5.52783     15.50537         0.001152      0.001771     -0.002130
      3.08115      2.76522      5.16429        -0.001018      0.000448      0.000782
      3.06391      2.75227     12.02070         0.000439      0.002111      0.000402
      3.07063      2.75763     18.94767         0.001444     -0.000121      0.000045
     -0.84775      7.01482      1.66424        -0.000282     -0.001334      0.000551
     -0.89175      7.01206      8.58835         0.000705     -0.001576     -0.003076
     -0.87823      6.98716     15.47957         0.000815     -0.000399      0.000122
      5.67269      1.31761      5.17754        -0.001467     -0.002646      0.002041
      5.62459      1.27063     12.04963         0.000494     -0.001567      0.000842
      5.64491      1.29055     18.96320         0.000111     -0.000444      0.001363
      5.04238      1.05204      1.61876         0.000924     -0.000708     -0.000246
      4.91649      1.07026      8.43640        -0.001026      0.000392      0.000199
      5.01974      1.02428     15.44590        -0.000104      0.000322     -0.002186
     -0.24033      7.28549      5.10034        -0.001619     -0.001255      0.001387
     -0.26651      7.23288     12.10698         0.002617     -0.000683      0.000730
     -0.24350      7.25134     18.92036         0.000541     -0.000267      0.002011
      6.16516      3.85340      1.62200        -0.000081     -0.000125     -0.001960
      6.18009      3.77741      8.47458        -0.002883      0.002518     -0.002161
      6.14747      3.84373     15.44298         0.000708      0.001027     -0.000800
     -1.34098      4.42741      5.06136         0.002607      0.001362      0.000391
     -1.38162      4.44475     12.09022        -0.001671      0.000803      0.000265
     -1.36255      4.44369     18.92735        -0.001079     -0.000454      0.001440
      3.16283      3.42254      1.65083        -0.000884     -0.001505      0.001606
      3.21260      3.49781      8.61640         0.001355     -0.006431      0.000334
      3.14626      3.39766     15.47906         0.000100      0.001412      0.000764
      1.63979      4.88730      5.03424        -0.001722     -0.001348     -0.003443
      1.60711      4.85423     12.02692        -0.000197      0.002610     -0.001779
      1.62525      4.87793     18.90985        -0.000006     -0.000668     -0.003914
      0.01446      0.01521      1.90980         0.000455     -0.000859      0.003609
      4.62650      8.01725      9.32355         0.001425      0.000825     -0.004529
      4.76760      8.27072     15.73655         0.000983      0.000210      0.000548
      0.01772      0.00704      5.34639         0.000948      0.001061      0.003406
      9.52895      0.00238     12.11982         0.002524      0.000384      0.001771
      0.00670      0.01006     19.17317        -0.000594     -0.001321      0.002162
      1.20384      2.08723      1.64824        -0.001002     -0.001760      0.002921
      1.23835      2.23703      8.57753         0.000087      0.001137      0.001859
      1.19055      2.06516     15.51383        -0.001061     -0.000813      0.001243
      3.58907      6.22738      5.06155        -0.001035      0.000612      0.001943
      3.55312      6.16536     12.11857         0.000560     -0.000408     -0.000263
      3.58304      6.21077     18.94154        -0.000241     -0.000910      0.000452
      7.17388      0.01716      1.64226         0.001091      0.000555     -0.001361
      6.97019      0.02036      8.57337        -0.001389      0.000658      0.001943
      7.15752      0.00562     15.51106         0.000302     -0.000846     -0.000021
      2.39545      0.02108      5.06814         0.000275      0.000684      0.000190
      2.41313      0.00177     12.06445        -0.001592     -0.001000      0.000721
      2.39915      0.00870     18.94058         0.000152      0.000149     -0.001148
     -3.56928      6.21646      1.62970        -0.001352      0.000458     -0.000110
     -3.31192      6.08121      8.51836        -0.002559      0.001484     -0.001441
     -3.58350      6.20669     15.50243        -0.000916     -0.001035      0.000912
     -1.18326      2.06892      5.08592        -0.000992      0.000663      0.000639
      8.31666      2.11070     12.07813         0.001074     -0.000295      0.000654
     -1.19022      2.08184     18.94624        -0.000664      0.000205     -0.001291
      0.02960      5.51907      6.80260         0.001089     -0.000604      0.001277
      0.00626      5.49322     13.81661         0.002439     -0.001639     -0.000451
      0.01839      5.52275     20.66808        -0.000480     -0.001146      0.000490
      4.77281      2.84318      6.78446         0.000127     -0.000434     -0.001533
      4.75798      2.76740     13.76711        -0.001067      0.002872     -0.000106
      4.77487      2.78050     20.64460        -0.000785      0.001457     -0.000767
      4.80204      2.76330      3.36466        -0.001442     -0.001699     -0.000181
      4.79662      2.69636     10.32458         0.002338     -0.002445     -0.000084
      4.78817      2.75559     17.23389        -0.000848     -0.000929      0.000242
      0.00226      5.56194      3.34069         0.002341      0.000329     -0.000188
     -0.00330      5.55555     10.34244        -0.000355      0.000487     -0.000982
     -0.00911      5.52401     17.21814        -0.000757      0.001702      0.000280
      3.68862      0.27313      1.65622        -0.003488     -0.000522      0.000067
      3.58223      0.26302      8.57217        -0.003127      0.004123      0.000961
      3.66432      0.24829     15.48606        -0.000252      0.001272      0.002707
      1.11831      8.05511      5.13764         0.002593      0.003308      0.006023
      1.08619      8.01188     12.05688        -0.004156      0.001489      0.000808
      1.10953      8.03218     18.95173        -0.002740     -0.000965     -0.001865
      7.51582      3.06938      1.66954         0.000286     -0.001909      0.001532
      7.54526      3.02001      8.60174         0.003953     -0.001615      0.000330
      7.49481      3.05572     15.49745        -0.002945     -0.002298      0.003629
     -2.68365      5.22223      5.08702        -0.003016     -0.000851      0.000137
     -2.73654      5.22046     12.02591         0.002711     -0.001267      0.004188
     -2.71543      5.22531     18.94521         0.000633     -0.000586      0.002065
      3.16960      4.98448      1.66825        -0.002073      0.002591      0.001634
      3.18479      5.05616      8.55587         0.000597      0.007654      0.004032
      3.15402      4.95830     15.51138        -0.001190     -0.002132     -0.000137
      1.63568      3.32798      5.12569        -0.002806     -0.000855      0.004082
      1.61099      3.28988     12.03264        -0.000363     -0.002073      0.001238
      1.62480      3.31562     18.94530        -0.002033     -0.000347      0.001271
     -4.75505      8.26416      6.32248        -0.000599     -0.000812     -0.004234
      0.00510      0.04985     13.09711         0.000565     -0.001662     -0.001747
      0.00829      0.01029     20.15173        -0.000237     -0.001363     -0.002000
      0.01411      0.00998      2.88776        -0.000898     -0.001116     -0.004429
     -0.00685      0.09501     10.23932         0.001354      0.001814     -0.001241
      4.77004      8.26775     16.71579         0.000337     -0.001954      0.000127
      4.29573      7.05708      9.55550        -0.001035      0.000198      0.000202
 -----------------------------------------------------------------------------------
    total drift:                               -0.002038      0.003522      0.003119


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.94384575 eV

  energy  without entropy=     -941.94384575  energy(sigma->0) =     -941.94384575
 
 d Force = 0.7252086E-04[-0.204E-04, 0.165E-03]  d Energy = 0.7191995E-04 0.601E-06
 d Force = 0.1373588E+00[ 0.137E+00, 0.138E+00]  d Ewald  = 0.1373586E+00 0.247E-06


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


    POTLOK:  cpu time    0.06: real time    0.07


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


 stress matrix after NEB project (eV)
    -49.90140     -1.50183     -0.99910
     -1.50183    -49.92469     -1.53718
     -0.99910     -1.53718    -49.25608
  FORCES: max atom, RMS     0.008671    0.003107
  FORCE total and by dimension    0.035832    0.007654
  Stress total and by dimension   86.139531   49.924687
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.619E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2638
 eigenvalue spectrum of G is  0.2638


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    7.80: real time    7.84
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    75915. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24953. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. kBytes
   wavefun   :       9654. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       65.588
                            User time (sec):       59.860
                          System time (sec):        5.728
                         Elapsed time (sec):       65.829
  
                   Maximum memory used (kb):      115516.
                   Average memory used (kb):           0.
  
                          Minor page faults:        38355
                          Major page faults:            1
                 Voluntary context switches:         3390
