 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.11  08:21:27
 running on   40 total cores
 distrk:  each k-point on   40 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,    4 groups


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


 INCAR:
 POTCAR:    PAW_PBE Sc_sv 07Sep2000               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Sc_sv 07Sep2000               
   VRHFIN =Sc: 3p4s3d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1273.2868 eV,   93.5839 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sc_sv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   44.956; ZVAL   =   11.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.700; RWIGS  =    1.429    wigner-seitz radius (au A)           
   ENMAX  =  222.660; ENMIN  =  166.995 eV                                      
   RCLOC  =    1.805    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  443.063                                                            
   RMAX   =    2.551    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.650    radius for radial grids                                 
   RDEPT  =    2.038    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4394.2533   2.0000                                         
     2  0  0.50      -471.0040   2.0000                                         
     2  1  1.50      -384.9788   6.0000                                         
     3  0  0.50       -52.1410   2.0000                                         
     4  0  0.50        -3.5584   1.0000                                         
     3  1  1.50       -30.8841   6.0000                                         
     3  2  2.50        -1.3655   2.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -52.1409870     23  1.800                                             
     0     -3.5583698     23  2.500                                             
     1    -30.8840697     23  2.300                                             
     1      4.0817478     23  2.300                                             
     2     -1.3655397     23  2.500                                             
     2      0.3564476     23  2.500                                             
  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 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
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    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   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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 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
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Sc_sv 07Sep2000               :
 energy of atom  1       EATOM=-1273.2868
 kinetic energy error for atom=    0.0025 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Sc  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Sc  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.500  0.251  0.750- 105 2.02  81 2.11  96 2.11 100 2.12  91 2.12 109 2.21   3 3.37
   2  0.242  0.517  0.750- 107 1.96  97 2.12  82 2.13  90 2.14  99 2.15 105 2.20
   3  0.258  0.260  0.750- 105 1.90  92 2.10 101 2.11  83 2.13  98 2.13   1 3.37
   4  0.514  0.747  0.250- 106 1.91 103 2.09  88 2.09  84 2.12  93 2.13   5 3.31
   5  0.747  0.514  0.250- 106 1.91  85 2.08  94 2.09  87 2.12 102 2.13   4 3.31
   6  0.761  0.763  0.251- 108 1.90  95 2.14  89 2.15  86 2.15 104 2.15 106 2.28
   7  0.629  0.323  0.559-  33 1.09
   8  0.050  0.622  0.562-  34 1.09
   9  0.322  0.048  0.563-  35 1.09
  10  0.375  0.675  0.063-  36 1.09
  11  0.952  0.369  0.062-  37 1.09
  12  0.674  0.949  0.060-  38 1.09
  13  0.678  0.374  0.437-  39 1.09
  14  0.371  0.949  0.441-  40 1.09
  15  0.948  0.674  0.441-  41 1.09
  16  0.325  0.625  0.942-  42 1.09
  17  0.624  0.050  0.938-  43 1.09
  18  0.052  0.319  0.940-  44 1.09
  19  0.373  0.673  0.437-  45 1.09
  20  0.950  0.369  0.439-  46 1.09
  21  0.672  0.951  0.439-  47 1.09
  22  0.626  0.322  0.942-  48 1.09
  23  0.046  0.626  0.937-  49 1.09
  24  0.322  0.048  0.938-  50 1.09
  25  0.324  0.622  0.558-  51 1.09
  26  0.624  0.050  0.561-  52 1.09
  27  0.053  0.317  0.559-  53 1.09
  28  0.676  0.372  0.063-  54 1.09
  29  0.372  0.947  0.059-  55 1.09
  30  0.947  0.676  0.059-  56 1.09
  31  0.180  0.734  0.729- 107 0.97
  32  0.907  0.836  0.230- 108 0.97
  33  0.574  0.399  0.531-   7 1.09  39 1.39  58 1.40
  34  0.028  0.567  0.534-   8 1.09  41 1.39  60 1.40
  35  0.398  0.026  0.536-   9 1.09  40 1.39  62 1.40
  36  0.429  0.598  0.036-  10 1.09  42 1.39  64 1.40
  37  0.973  0.425  0.034-  11 1.09  44 1.39  66 1.40
  38  0.597  0.971  0.032-  12 1.09  43 1.39  68 1.40
  39  0.601  0.427  0.464-  13 1.09  33 1.39  70 1.40
  40  0.425  0.971  0.468-  14 1.09  35 1.39  72 1.40
  41  0.971  0.596  0.468-  15 1.09  34 1.39  74 1.40
  42  0.401  0.571  0.969-  16 1.09  36 1.39  76 1.40
  43  0.570  0.026  0.965-  17 1.09  38 1.39  78 1.40
  44  0.028  0.397  0.967-  18 1.09  37 1.39  80 1.40
  45  0.428  0.597  0.464-  19 1.09  51 1.39  70 1.40
  46  0.973  0.423  0.466-  20 1.09  53 1.39  74 1.40
  47  0.596  0.973  0.467-  21 1.09  52 1.39  72 1.40
  48  0.572  0.399  0.969-  22 1.09  54 1.39  76 1.40
  49  0.025  0.570  0.965-  23 1.09  56 1.39  80 1.40
  50  0.399  0.025  0.965-  24 1.09  55 1.39  78 1.40
  51  0.401  0.569  0.531-  25 1.09  45 1.39  58 1.40
  52  0.569  0.027  0.535-  26 1.09  47 1.39  62 1.40
  53  0.029  0.395  0.533-  27 1.09  46 1.39  60 1.40
  54  0.599  0.427  0.036-  28 1.09  48 1.39  64 1.40
  55  0.427  0.970  0.032-  29 1.09  50 1.39  68 1.40
  56  0.970  0.598  0.032-  30 1.09  49 1.39  66 1.40
  57  0.444  0.440  0.637-  99 1.27  81 1.28  58 1.49
  58  0.474  0.470  0.565-  33 1.40  51 1.40  57 1.49
  59  0.119  0.436  0.638-  82 1.27 101 1.28  60 1.49
  60  0.057  0.467  0.567-  53 1.40  34 1.40  59 1.49
  61  0.440  0.115  0.640- 100 1.28  83 1.28  62 1.49
  62  0.470  0.054  0.569-  35 1.40  52 1.40  61 1.49
  63  0.559  0.558  0.140- 102 1.28  84 1.28  64 1.49
  64  0.528  0.526  0.070-  36 1.40  54 1.40  63 1.49
  65  0.884  0.556  0.139- 104 1.27  85 1.29  66 1.49
  66  0.944  0.525  0.067-  37 1.40  56 1.40  65 1.49
  67  0.556  0.883  0.138-  86 1.27 103 1.29  68 1.49
  68  0.526  0.943  0.066-  55 1.40  38 1.40  67 1.49
  69  0.558  0.558  0.359-  87 1.28  93 1.28  70 1.49
  70  0.528  0.526  0.430-  45 1.40  39 1.40  69 1.49
  71  0.554  0.885  0.362-  95 1.27  88 1.29  72 1.49
  72  0.524  0.945  0.433-  40 1.40  47 1.40  71 1.49
  73  0.882  0.556  0.363-  89 1.27  94 1.29  74 1.49
  74  0.944  0.524  0.434-  46 1.40  41 1.40  73 1.49
  75  0.442  0.441  0.864-  90 1.27  96 1.28  76 1.49
  76  0.473  0.471  0.935-  42 1.40  48 1.40  75 1.49
  77  0.440  0.116  0.861-  91 1.28  98 1.28  78 1.49
  78  0.471  0.054  0.932-  50 1.40  43 1.40  77 1.49
  79  0.116  0.439  0.861-  97 1.27  92 1.28  80 1.49
  80  0.055  0.470  0.932-  44 1.40  49 1.40  79 1.49
  81  0.511  0.348  0.666-  57 1.28   1 2.11
  82  0.145  0.502  0.666-  59 1.27   2 2.13
  83  0.348  0.141  0.669-  61 1.28   3 2.13
  84  0.493  0.650  0.169-  63 1.28   4 2.12
  85  0.860  0.487  0.168-  65 1.29   5 2.08
  86  0.648  0.857  0.165-  67 1.27   6 2.15
  87  0.651  0.492  0.331-  69 1.28   5 2.12
  88  0.486  0.860  0.333-  71 1.29   4 2.09
  89  0.854  0.649  0.336-  73 1.27   6 2.15
  90  0.350  0.507  0.836-  75 1.27   2 2.14
  91  0.507  0.141  0.832-  77 1.28   1 2.12
  92  0.141  0.346  0.833-  79 1.28   3 2.10
  93  0.492  0.651  0.331-  69 1.28   4 2.13
  94  0.859  0.487  0.333-  73 1.29   5 2.09
  95  0.645  0.861  0.333-  71 1.27   6 2.14
  96  0.508  0.350  0.834-  75 1.28   1 2.11
  97  0.141  0.506  0.833-  79 1.27   2 2.12
  98  0.347  0.143  0.833-  77 1.28   3 2.13
  99  0.353  0.506  0.666-  57 1.27   2 2.15
 100  0.507  0.140  0.668-  61 1.28   1 2.12
 101  0.143  0.343  0.667-  59 1.28   3 2.11
 102  0.652  0.492  0.168-  63 1.28   5 2.13
 103  0.487  0.860  0.167-  67 1.29   4 2.09
 104  0.858  0.647  0.167-  65 1.27   6 2.15
 105  0.336  0.338  0.750-   3 1.90   1 2.02   2 2.20
 106  0.669  0.670  0.250-   4 1.91   5 1.91   6 2.28
 107  0.168  0.676  0.747-  31 0.97   2 1.96
 108  0.843  0.836  0.250-  32 0.97   6 1.90
 109  0.674  0.199  0.750-   1 2.21
 

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

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     0.000000     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
  0.035275 -0.020143 -0.000090      1.000000
  0.000000  0.040741  0.000054      1.000000
  0.035275  0.020598 -0.000036      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    288
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  23106
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  140
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  280
   support grid    NGXF=   216 NGYF=  216 NGZF=  280
   ions per type =               6  26  48  29
 NGX,Y,Z   is equivalent  to a cutoff of  12.67, 12.70, 12.86 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.33, 25.41, 25.72 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   105 NGY =  105 NGZ =  135
 SYSTEM =  unknown system                          
 POSCAR =  Sc  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    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  =  520.0 eV  38.22 Ry    6.18 a.u.  26.35 26.28 33.65*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    150;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    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   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    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 =     10    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=  -0.459E-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 =  44.96  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  11.00  1.00  4.00  6.00
  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 =     458.0000    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  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.87E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.88       194.92
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.860995  1.627045 10.086170  0.741313
  Thomas-Fermi vector in A             =   1.978583
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    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     =    PE    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



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


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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           59
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      520.00
  volume of cell :     3148.39
      direct lattice vectors                 reciprocal lattice vectors
    14.174200000  0.000000000  0.000000000     0.070550719 -0.040285821 -0.000179348
     7.007995766 12.272783084  0.000000000     0.000000000  0.081481111  0.000107719
     0.032346290 -0.023926653 18.098655279     0.000000000  0.000000000  0.055252724

  length of vectors
    14.174200000 14.132700000 18.098700000     0.081242744  0.081481182  0.055252724


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3148.39
      direct lattice vectors                 reciprocal lattice vectors
    14.174200000  0.000000000  0.000000000     0.070550719 -0.040285821 -0.000179348
     7.007995766 12.272783084  0.000000000     0.000000000  0.081481111  0.000107719
     0.032346290 -0.023926653 18.098655279     0.000000000  0.000000000  0.055252724

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.250
   0.03527536 -0.02014291 -0.00008967       0.250
   0.00000000  0.04074056  0.00005386       0.250
   0.03527536  0.02059765 -0.00003581       0.250
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   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) 
   0.49982567  0.25109910  0.74999274
   0.24179459  0.51671517  0.74992754
   0.25761897  0.26039921  0.75033751
   0.51363391  0.74667031  0.25004289
   0.74678311  0.51365052  0.24998874
   0.76131173  0.76330857  0.25078880
   0.62931597  0.32267654  0.55875864
   0.05030355  0.62192911  0.56176052
   0.32193643  0.04752079  0.56306835
   0.37496882  0.67549378  0.06304999
   0.95182354  0.36925711  0.06153938
   0.67400842  0.94949364  0.05974422
   0.67808221  0.37376274  0.43712750
   0.37050195  0.94872085  0.44114824
   0.94790011  0.67379483  0.44125599
   0.32458154  0.62503059  0.94182798
   0.62445821  0.04950549  0.93828960
   0.05173578  0.31913655  0.94011073
   0.37309856  0.67331508  0.43674847
   0.95033676  0.36869672  0.43904698
   0.67220618  0.95136500  0.43910279
   0.62601898  0.32177554  0.94168764
   0.04648367  0.62560122  0.93736854
   0.32234557  0.04753281  0.93827689
   0.32423671  0.62202587  0.55831386
   0.62402470  0.04955050  0.56140635
   0.05257112  0.31692742  0.55927249
   0.67629312  0.37218084  0.06288976
   0.37222786  0.94712346  0.05937955
   0.94658052  0.67567191  0.05912870
   0.18044102  0.73372302  0.72945475
   0.90703297  0.83623822  0.23029943
   0.57397080  0.39900355  0.53137318
   0.02787093  0.56739793  0.53420599
   0.39848112  0.02558611  0.53550443
   0.42887215  0.59821011  0.03606345
   0.97316658  0.42452315  0.03387766
   0.59748603  0.97133425  0.03237257
   0.60078999  0.42715208  0.46411901
   0.42517654  0.97132237  0.46804638
   0.97142813  0.59600108  0.46776293
   0.40113816  0.57055413  0.96909078
   0.57011613  0.02643629  0.96532089
   0.02817801  0.39689941  0.96672044
   0.42818411  0.59671381  0.46388474
   0.97275723  0.42333754  0.46641476
   0.59600266  0.97275931  0.46700873
   0.57179519  0.39877862  0.96894270
   0.02528884  0.57034541  0.96526453
   0.39918309  0.02527759  0.96529879
   0.40133782  0.56861894  0.53107758
   0.56939844  0.02683823  0.53454248
   0.02912089  0.39476299  0.53289981
   0.59945582  0.42655282  0.03595460
   0.42664026  0.97004917  0.03231124
   0.97031348  0.59789180  0.03244661
   0.44419950  0.44002712  0.63683571
   0.47417787  0.46979897  0.56509778
   0.11871568  0.43572201  0.63785512
   0.05687581  0.46668375  0.56708467
   0.44037388  0.11471384  0.64021110
   0.47048886  0.05354740  0.56905554
   0.55921453  0.55773002  0.14041043
   0.52812025  0.52635168  0.06979469
   0.88387386  0.55553653  0.13873130
   0.94413406  0.52504518  0.06710664
   0.55624407  0.88296508  0.13787433
   0.52578115  0.94303583  0.06621100
   0.55849437  0.55788636  0.35935819
   0.52807165  0.52610817  0.43012477
   0.55387607  0.88509936  0.36162576
   0.52395159  0.94481275  0.43348635
   0.88170539  0.55587883  0.36279049
   0.94360748  0.52407055  0.43358138
   0.44177257  0.44110316  0.86403160
   0.47255331  0.47079373  0.93533026
   0.43988094  0.11602650  0.86088385
   0.47075389  0.05380266  0.93152722
   0.11584560  0.43905860  0.86100706
   0.05454721  0.46962565  0.93217202
   0.51099807  0.34823254  0.66588594
   0.14516643  0.50181828  0.66565719
   0.34824359  0.14053910  0.66895688
   0.49280088  0.65025648  0.16871088
   0.86048492  0.48650021  0.16766107
   0.64792251  0.85726488  0.16533659
   0.65068009  0.49182531  0.33081574
   0.48581896  0.86042427  0.33311978
   0.85413758  0.64879504  0.33605756
   0.35034744  0.50683680  0.83580629
   0.50682495  0.14125180  0.83223697
   0.14075019  0.34645847  0.83252815
   0.49202857  0.65053065  0.33149479
   0.85905957  0.48677874  0.33309823
   0.64476001  0.86093662  0.33303634
   0.50826969  0.34963728  0.83432165
   0.14142140  0.50562753  0.83283812
   0.34709415  0.14296124  0.83305913
   0.35337384  0.50637806  0.66570636
   0.50720952  0.14032853  0.66836181
   0.14290937  0.34348104  0.66654842
   0.65159081  0.49165202  0.16837218
   0.48737725  0.85993976  0.16735000
   0.85822171  0.64726737  0.16684554
   0.33557994  0.33759579  0.74978885
   0.66904483  0.66962392  0.24989426
   0.16822614  0.67602811  0.74713175
   0.84337866  0.83643463  0.24954616
   0.67449757  0.19938211  0.74993472
 
 position of ions in cartesian coordinates  (Angst):
   8.86859000  3.06374000 13.57386000
   7.07264000  6.32359000 13.57268000
   5.50069000  3.17787000 13.58010000
  12.52110000  9.15774000  4.52544000
  14.19280000  6.29794000  4.52446000
  16.14836000  9.36192000  4.53894000
  11.19944000  3.94677000 10.11278000
   5.08966000  7.61936000 10.16711000
   4.91443000  0.56974000 10.19078000
  10.05078000  8.28868000  1.14112000
  16.08108000  4.53034000  1.11378000
  16.20951000 11.65150000  1.08129000
  12.24474000  4.57665000  7.91142000
  11.91447000 11.63289000  7.98419000
  18.17195000  8.25878000  7.98614000
   9.01136000  7.64833000 17.04582000
   9.22848000  0.58512000 16.98178000
   3.00023000  3.89420000 17.01474000
  10.02109000  8.25300000  7.90456000
  16.06829000  4.51443000  7.94616000
  16.20935000 11.66539000  7.94717000
  11.15878000  3.92655000 17.04328000
   5.07340000  7.65544000 16.96511000
   4.93245000  0.56091000 16.98155000
   8.97301000  7.62063000 10.10473000
   9.21046000  0.59469000 10.16070000
   2.98427000  3.87620000 10.12208000
  12.19619000  4.56619000  1.13822000
  11.91539000 11.62242000  1.07469000
  18.15404000  8.29096000  1.07015000
   7.72313000  8.98737000 13.20215000
  18.72427000 10.25746000  4.16811000
  10.94898000  4.88417000  9.61714000
   4.38865000  6.95077000  9.66841000
   5.84478000  0.30120000  9.69191000
  10.27234000  7.34084000  0.65270000
  16.77001000  5.20927000  0.61314000
  15.27704000 11.92020000  0.58590000
  11.52421000  5.23124000  8.39993000
  12.84870000 11.90963000  8.47101000
  17.96112000  7.30340000  8.46588000
   9.71560000  6.97910000 17.53924000
   8.29743000  0.30135000 17.47101000
   3.21214000  4.84793000 17.49634000
  10.26594000  7.31224000  8.39569000
  16.76989000  5.18437000  8.44148000
  15.28006000 11.92729000  8.45223000
  10.93072000  4.87094000 17.53656000
   4.38665000  6.97663000 17.46999000
   5.86647000  0.28713000 17.47061000
   9.69070000  6.96583000  9.61179000
   8.27614000  0.31659000  9.67450000
   3.19650000  4.83209000  9.64477000
  11.48725000  5.23413000  0.65073000
  12.84643000 11.90443000  0.58479000
  17.94449000  7.33702000  0.58724000
   9.40048000  5.38512000 11.52587000
  10.03172000  5.75222000 10.22751000
   4.75687000  5.33226000 11.54432000
   4.09503000  5.71394000 10.26347000
   7.06657000  1.39254000 11.58696000
   7.06247000  0.64356000 10.29914000
  11.83953000  6.84154000  2.54124000
  11.17661000  6.45813000  1.26319000
  16.42589000  6.81466000  2.51085000
  17.06403000  6.44216000  1.21454000
  14.07659000 10.83314000  2.49534000
  14.06346000 11.57209000  1.19833000
  11.83750000  6.83822000  6.50390000
  11.18587000  6.44652000  7.78468000
  14.06522000 10.85398000  6.54494000
  14.06186000 11.58511000  7.84552000
  16.40480000  6.81350000  6.56602000
  17.06159000  6.42143000  7.84724000
   9.38097000  5.39289000 15.63781000
  10.02764000  5.75557000 16.92822000
   7.07592000  1.40337000 15.58084000
   7.07974000  0.63802000 16.85939000
   4.74679000  5.36787000 15.58307000
   4.09445000  5.74131000 16.87106000
   9.70494000  4.25785000 12.05164000
   5.59589000  6.14278000 12.04750000
   5.94261000  1.70880000 12.10722000
  11.54751000  7.97642000  3.05344000
  15.61150000  5.96670000  3.03444000
  15.19684000 10.51707000  2.99237000
  12.68028000  6.02815000  5.98732000
  12.92672000 10.55183000  6.02902000
  16.66434000  7.95448000  6.08219000
   8.54484000  6.20030000 15.12697000
   8.20065000  1.71364000 15.06237000
   4.44993000  4.23209000 15.06764000
  11.54375000  7.97589000  5.99961000
  15.59860000  5.96616000  6.02863000
  15.18317000 10.55812000  6.02751000
   9.68156000  4.27106000 15.10010000
   5.57491000  6.18553000 15.07325000
   5.94860000  1.73460000 15.07725000
   8.57902000  6.19874000 12.04839000
   8.19433000  1.70623000 12.09645000
   4.45430000  4.19952000 12.06363000
  12.68672000  6.02991000  3.04731000
  12.94005000 10.54985000  3.02881000
  16.70605000  7.93978000  3.01968000
   7.14670000  4.12530000 13.57017000
  14.18398000  8.21217000  4.52275000
   7.14624000  8.27887000 13.52208000
  17.82402000 10.25941000  4.51645000
  10.98199000  2.42903000 13.57281000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   84851
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   84786
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   84794
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   84804

 maximum and minimum number of plane-waves per node :      8517     8441

 maximum number of plane-waves:     84851
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   33
   IXMIN=  -26   IYMIN=  -26   IZMIN=  -33

 NGX is ok and might be reduce to 106
 NGY is ok and might be reduce to 106
 NGZ is ok and might be reduce to 134

 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   367530. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34408. kBytes
   fftplans  :      16844. kBytes
   grid      :      48387. kBytes
   one-center:        342. kBytes
   wavefun   :     237549. kBytes
 
     INWAV:  cpu time    8.9659: real time    8.9758
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 67
  (NGX  =216   NGY  =216   NGZ  =280)
  gives a total of 188203 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for augmentation-charges          867 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.121
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0047: real time    0.0047


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


    POTLOK:  cpu time    0.7222: real time    0.7225
    SETDIJ:  cpu time    0.0302: real time    0.0302
    TRIAL :  cpu time   27.0209: real time   27.0328
    CORREC:  cpu time    7.4464: real time    7.4510
    CHARGE:  cpu time    1.9983: real time    1.9992
    --------------------------------------------
      LOOP:  cpu time   37.2860: real time   37.3038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7983143E+03  (-0.3869379E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265173 magnetization       0.4393936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.84170419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11480064
  PAW double counting   =     43024.16634022   -43084.61360131
  entropy T*S    EENTRO =        -0.00046150
  eigenvalues    EBANDS =     -6283.92295480
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31427528 eV

  energy without entropy =     -798.31381377  energy(sigma->0) =     -798.31404452


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




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


    POTLOK:  cpu time    0.7163: real time    0.7167
    SETDIJ:  cpu time    0.0304: real time    0.0304
    TRIAL :  cpu time   27.0556: real time   27.0676
    CORREC:  cpu time    7.4417: real time    7.4443
    CHARGE:  cpu time    2.0748: real time    2.0758
    --------------------------------------------
      LOOP:  cpu time   37.3196: real time   37.3358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7547460E-04  (-0.4275959E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265186 magnetization       0.4393941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.83395061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11454274
  PAW double counting   =     43024.14942143   -43084.59669826
  entropy T*S    EENTRO =        -0.00047715
  eigenvalues    EBANDS =     -6283.93049721
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31435075 eV

  energy without entropy =     -798.31387360  energy(sigma->0) =     -798.31411217


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




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


    POTLOK:  cpu time    0.7169: real time    0.7174
    SETDIJ:  cpu time    0.0300: real time    0.0300
    TRIAL :  cpu time   27.0406: real time   27.0511
    CORREC:  cpu time    7.3907: real time    7.3933
    CHARGE:  cpu time    2.0663: real time    2.0671
    --------------------------------------------
      LOOP:  cpu time   37.2455: real time   37.2594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8275261E-04  (-0.4687788E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265203 magnetization       0.4393942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.82517177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11424137
  PAW double counting   =     43024.13026047   -43084.57755825
  entropy T*S    EENTRO =        -0.00049623
  eigenvalues    EBANDS =     -6283.93902083
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31443350 eV

  energy without entropy =     -798.31393727  energy(sigma->0) =     -798.31418539


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




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


    POTLOK:  cpu time    0.7185: real time    0.7190
    SETDIJ:  cpu time    0.0302: real time    0.0302
    TRIAL :  cpu time   27.0539: real time   27.0661
    CORREC:  cpu time    7.4397: real time    7.4429
    CHARGE:  cpu time    2.0389: real time    2.0398
    --------------------------------------------
      LOOP:  cpu time   37.2819: real time   37.2986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8962618E-04  (-0.5014642E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265228 magnetization       0.4393936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.81524867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11388716
  PAW double counting   =     43024.10838669   -43084.55571278
  entropy T*S    EENTRO =        -0.00051966
  eigenvalues    EBANDS =     -6283.94863195
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31452313 eV

  energy without entropy =     -798.31400347  energy(sigma->0) =     -798.31426330


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




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


    POTLOK:  cpu time    0.7160: real time    0.7165
    SETDIJ:  cpu time    0.0298: real time    0.0298
    TRIAL :  cpu time   27.0392: real time   27.0505
    CORREC:  cpu time    7.4537: real time    7.4570
    CHARGE:  cpu time    2.0645: real time    2.0653
    --------------------------------------------
      LOOP:  cpu time   37.3043: real time   37.3198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9401719E-04  (-0.5075508E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265262 magnetization       0.4393920

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.80421528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11347245
  PAW double counting   =     43024.08343399   -43084.53079876
  entropy T*S    EENTRO =        -0.00054822
  eigenvalues    EBANDS =     -6283.95928255
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31461715 eV

  energy without entropy =     -798.31406892  energy(sigma->0) =     -798.31434304


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




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


    POTLOK:  cpu time    0.7171: real time    0.7174
    SETDIJ:  cpu time    0.0304: real time    0.0304
    TRIAL :  cpu time   27.0411: real time   27.0532
    CORREC:  cpu time    7.4330: real time    7.4357
    CHARGE:  cpu time    2.0763: real time    2.0773
    --------------------------------------------
      LOOP:  cpu time   37.2987: real time   37.3147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9207381E-04  (-0.4575020E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265309 magnetization       0.4393887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.79251633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11299823
  PAW double counting   =     43024.05554290   -43084.50296051
  entropy T*S    EENTRO =        -0.00058183
  eigenvalues    EBANDS =     -6283.97051794
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31470922 eV

  energy without entropy =     -798.31412739  energy(sigma->0) =     -798.31441831


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




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


    POTLOK:  cpu time    0.7170: real time    0.7173
    SETDIJ:  cpu time    0.0301: real time    0.0301
    TRIAL :  cpu time   27.0372: real time   27.0485
    CORREC:  cpu time    7.4563: real time    7.4590
    CHARGE:  cpu time    2.0133: real time    2.0140
    --------------------------------------------
      LOOP:  cpu time   37.2545: real time   37.2695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7834041E-04  (-0.3261533E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265368 magnetization       0.4393833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.78156118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11249215
  PAW double counting   =     43024.02635065   -43084.47383857
  entropy T*S    EENTRO =        -0.00061762
  eigenvalues    EBANDS =     -6283.98094144
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31478756 eV

  energy without entropy =     -798.31416994  energy(sigma->0) =     -798.31447875


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




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


    POTLOK:  cpu time    0.7163: real time    0.7171
    SETDIJ:  cpu time    0.0299: real time    0.0298
    TRIAL :  cpu time   27.0444: real time   27.0557
    CORREC:  cpu time    7.4461: real time    7.4490
    CHARGE:  cpu time    2.0453: real time    2.0460
    --------------------------------------------
      LOOP:  cpu time   37.2830: real time   37.2983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5043353E-04  (-0.1527806E-04)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265437 magnetization       0.4393753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.77457418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11204216
  PAW double counting   =     43024.00081074   -43084.44838514
  entropy T*S    EENTRO =        -0.00064866
  eigenvalues    EBANDS =     -6283.98740661
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31483799 eV

  energy without entropy =     -798.31418934  energy(sigma->0) =     -798.31451367


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




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


    POTLOK:  cpu time    0.7176: real time    0.7178
    SETDIJ:  cpu time    0.0302: real time    0.0302
    TRIAL :  cpu time   27.0348: real time   27.0456
    CORREC:  cpu time    7.3933: real time    7.3963
    CHARGE:  cpu time    2.0840: real time    2.0849
    --------------------------------------------
      LOOP:  cpu time   37.2605: real time   37.2755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1989354E-04  (-0.4022603E-05)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265500 magnetization       0.4393663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.77697259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11181747
  PAW double counting   =     43023.98834144   -43084.43600895
  entropy T*S    EENTRO =        -0.00066528
  eigenvalues    EBANDS =     -6283.98467925
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31485789 eV

  energy without entropy =     -798.31419261  energy(sigma->0) =     -798.31452525


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




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


    POTLOK:  cpu time    0.7169: real time    0.7172
    SETDIJ:  cpu time    0.0298: real time    0.0298
    TRIAL :  cpu time   27.0351: real time   27.0467
    CORREC:  cpu time    7.4478: real time    7.4507
    CHARGE:  cpu time    2.0058: real time    2.0066
    --------------------------------------------
      LOOP:  cpu time   37.2360: real time   37.2515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4293932E-05  (-0.8432507E-06)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265535 magnetization       0.4393616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.79065011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11194719
  PAW double counting   =     43023.99617202   -43084.44391689
  entropy T*S    EENTRO =        -0.00066549
  eigenvalues    EBANDS =     -6283.97104176
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31486218 eV

  energy without entropy =     -798.31419669  energy(sigma->0) =     -798.31452944


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




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


    POTLOK:  cpu time    0.7165: real time    0.7168
    SETDIJ:  cpu time    0.0302: real time    0.0302
    TRIAL :  cpu time   27.0441: real time   27.0555
    CORREC:  cpu time    7.4507: real time    7.4535
    CHARGE:  cpu time    2.0679: real time    2.0692
    --------------------------------------------
      LOOP:  cpu time   37.3101: real time   37.3259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8461830E-06  (-0.1047837E-05)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265651 magnetization       0.4393522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.80190076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11218846
  PAW double counting   =     43024.01064943   -43084.45842930
  entropy T*S    EENTRO =        -0.00066565
  eigenvalues    EBANDS =     -6283.95999802
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31486303 eV

  energy without entropy =     -798.31419738  energy(sigma->0) =     -798.31453020


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




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


    POTLOK:  cpu time    0.7167: real time    0.7172
    SETDIJ:  cpu time    0.0298: real time    0.0298
    TRIAL :  cpu time   27.0340: real time   27.0460
    CORREC:  cpu time    7.3976: real time    7.4011
    CHARGE:  cpu time    2.0612: real time    2.0618
    --------------------------------------------
      LOOP:  cpu time   37.2403: real time   37.2565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048578E-05  (-0.1341361E-05)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265828 magnetization       0.4393398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.81411457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11255452
  PAW double counting   =     43024.03863707   -43084.48653646
  entropy T*S    EENTRO =        -0.00067717
  eigenvalues    EBANDS =     -6283.94803164
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31486408 eV

  energy without entropy =     -798.31418691  energy(sigma->0) =     -798.31452549


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




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


    POTLOK:  cpu time    0.7175: real time    0.7178
    SETDIJ:  cpu time    0.0300: real time    0.0300
    TRIAL :  cpu time   27.0462: real time   27.0578
    CORREC:  cpu time    7.4393: real time    7.4431
    CHARGE:  cpu time    2.0071: real time    2.0084
    --------------------------------------------
      LOOP:  cpu time   37.2408: real time   37.2577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1368167E-05  (-0.1682609E-06)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265860 magnetization       0.4393383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.82048000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11276147
  PAW double counting   =     43024.05830093   -43084.50638443
  entropy T*S    EENTRO =        -0.00068191
  eigenvalues    EBANDS =     -6283.94167889
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31486544 eV

  energy without entropy =     -798.31418353  energy(sigma->0) =     -798.31452449


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




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


    POTLOK:  cpu time    0.7171: real time    0.7174
    SETDIJ:  cpu time    0.0299: real time    0.0299
    TRIAL :  cpu time   27.0458: real time   27.0606
    CORREC:  cpu time    7.4568: real time    7.4603
    CHARGE:  cpu time    2.0659: real time    2.0669
    --------------------------------------------
      LOOP:  cpu time   37.3161: real time   37.3356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1717963E-06  (-0.4184480E-06)
 number of electron     458.0000012 magnetization       2.0000001
 augmentation part       42.1265938 magnetization       0.4393356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       368.24957527
  Ewald energy   TEWEN  =     18192.63839987
  -Hartree energ DENC   =    -42438.81971341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1858.11272498
  PAW double counting   =     43024.05138456   -43084.49949055
  entropy T*S    EENTRO =        -0.00068888
  eigenvalues    EBANDS =     -6283.94238193
  atomic energy  EATOM  =     27565.89531751
  ---------------------------------------------------
  free energy    TOTEN  =      -798.31486562 eV

  energy without entropy =     -798.31417674  energy(sigma->0) =     -798.31452118


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


  average scaling for gradient   0.6610


 average (electrostatic) potential at core
  the test charge radii are     1.0854  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -53.4666       2 -53.2713       3 -53.3841       4 -53.6324       5 -53.6036
       6 -53.1231       7 -40.2708       8 -40.1106       9 -40.2613      10 -40.3348
      11 -40.2222      12 -40.1535      13 -40.3103      14 -40.2644      15 -40.0986
      16 -40.2748      17 -40.2081      18 -40.2062      19 -40.3307      20 -40.2117
      21 -40.1342      22 -40.2875      23 -40.1195      24 -40.2574      25 -40.2933
      26 -40.1987      27 -40.1970      28 -40.3229      29 -40.2620      30 -40.1567
      31 -41.8925      32 -41.6482      33 -57.1810      34 -57.0260      35 -57.1271
      36 -57.2060      37 -57.0773      38 -57.0780      39 -57.1953      40 -57.1223
      41 -57.0213      42 -57.1868      43 -57.1024      44 -57.0740      45 -57.2002
      46 -57.0652      47 -57.0737      48 -57.1966      49 -57.0439      50 -57.1255
      51 -57.1821      52 -57.0989      53 -57.0623      54 -57.2064      55 -57.1193
      56 -57.0521      57 -60.0039      58 -57.4656      59 -59.8958      60 -57.3255
      61 -60.0042      62 -57.4004      63 -60.1131      64 -57.4952      65 -59.9105
      66 -57.3430      67 -59.9266      68 -57.3771      69 -60.1085      70 -57.4849
      71 -59.9502      72 -57.3805      73 -59.8957      74 -57.3244      75 -60.0398
      76 -57.4818      77 -60.0018      78 -57.3987      79 -59.9111      80 -57.3383
      81 -78.6517      82 -78.4478      83 -78.5775      84 -78.6841      85 -78.5325
      86 -78.4265      87 -78.6770      88 -78.5656      89 -78.4041      90 -78.6943
      91 -78.5806      92 -78.5016      93 -78.6769      94 -78.5218      95 -78.4568
      96 -78.7069      97 -78.4516      98 -78.5741      99 -78.6242     100 -78.5858
     101 -78.4918     102 -78.6786     103 -78.5503     104 -78.4170     105 -77.3074
     106 -77.6835     107 -77.2902     108 -76.8504     109 -79.2883
 
 
 
 E-fermi :  -4.1145     XC(G=0):  -4.1384     alpha+bet : -2.9412


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0406      1.00000
      2     -52.0100      1.00000
      3     -51.8325      1.00000
      4     -51.7954      1.00000
      5     -51.6291      1.00000
      6     -51.4913      1.00000
      7     -31.0190      1.00000
      8     -30.7733      1.00000
      9     -30.7338      1.00000
     10     -30.7224      1.00000
     11     -30.7129      1.00000
     12     -30.7018      1.00000
     13     -30.6686      1.00000
     14     -30.5652      1.00000
     15     -30.5518      1.00000
     16     -30.5019      1.00000
     17     -30.4957      1.00000
     18     -30.4506      1.00000
     19     -30.3636      1.00000
     20     -30.3385      1.00000
     21     -30.2636      1.00000
     22     -30.2303      1.00000
     23     -30.1918      1.00000
     24     -30.1573      1.00000
     25     -25.2253      1.00000
     26     -25.2061      1.00000
     27     -25.1465      1.00000
     28     -25.1359      1.00000
     29     -25.0852      1.00000
     30     -25.0439      1.00000
     31     -25.0054      1.00000
     32     -24.9720      1.00000
     33     -24.9617      1.00000
     34     -24.9555      1.00000
     35     -24.9342      1.00000
     36     -24.9151      1.00000
     37     -22.8859      1.00000
     38     -22.8776      1.00000
     39     -22.8270      1.00000
     40     -22.8135      1.00000
     41     -22.7745      1.00000
     42     -22.7255      1.00000
     43     -22.7174      1.00000
     44     -22.6634      1.00000
     45     -22.6371      1.00000
     46     -22.6304      1.00000
     47     -22.6264      1.00000
     48     -22.6180      1.00000
     49     -21.7244      1.00000
     50     -20.9978      1.00000
     51     -20.5313      1.00000
     52     -20.0165      1.00000
     53     -19.7611      1.00000
     54     -19.7488      1.00000
     55     -19.7138      1.00000
     56     -19.6585      1.00000
     57     -19.6566      1.00000
     58     -19.6121      1.00000
     59     -19.5939      1.00000
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 k-point     2 :       0.5000    0.0000    0.0000
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      2     -52.0100      1.00000
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     27     -25.1464      1.00000
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     31     -25.0054      1.00000
     32     -24.9719      1.00000
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     70     -16.7086      1.00000
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 k-point     3 :       0.0000    0.5000    0.0000
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     10     -30.7224      1.00000
     11     -30.7129      1.00000
     12     -30.7018      1.00000
     13     -30.6686      1.00000
     14     -30.5652      1.00000
     15     -30.5518      1.00000
     16     -30.5019      1.00000
     17     -30.4957      1.00000
     18     -30.4506      1.00000
     19     -30.3636      1.00000
     20     -30.3385      1.00000
     21     -30.2636      1.00000
     22     -30.2303      1.00000
     23     -30.1918      1.00000
     24     -30.1573      1.00000
     25     -25.2253      1.00000
     26     -25.2062      1.00000
     27     -25.1464      1.00000
     28     -25.1359      1.00000
     29     -25.0852      1.00000
     30     -25.0439      1.00000
     31     -25.0054      1.00000
     32     -24.9719      1.00000
     33     -24.9617      1.00000
     34     -24.9556      1.00000
     35     -24.9341      1.00000
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     37     -22.8859      1.00000
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     44     -22.6634      1.00000
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     47     -22.6263      1.00000
     48     -22.6180      1.00000
     49     -21.7244      1.00000
     50     -20.9978      1.00000
     51     -20.5313      1.00000
     52     -20.0165      1.00000
     53     -19.7611      1.00000
     54     -19.7488      1.00000
     55     -19.7140      1.00000
     56     -19.6585      1.00000
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     60     -17.4182      1.00000
     61     -17.3973      1.00000
     62     -17.3131      1.00000
     63     -17.2981      1.00000
     64     -17.2565      1.00000
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     66     -16.8479      1.00000
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     68     -16.7528      1.00000
     69     -16.7521      1.00000
     70     -16.7085      1.00000
     71     -16.6895      1.00000
     72     -14.6424      1.00000
     73     -14.5903      1.00000
     74     -14.5301      1.00000
     75     -14.4829      1.00000
     76     -14.4593      1.00000
     77     -14.4183      1.00000
     78     -13.3099      1.00000
     79     -13.2978      1.00000
     80     -13.2155      1.00000
     81     -13.2084      1.00000
     82     -13.1674      1.00000
     83     -13.1481      1.00000
     84     -12.4985      1.00000
     85     -12.3650      1.00000
     86     -12.3624      1.00000
     87     -12.2553      1.00000
     88     -12.2475      1.00000
     89     -12.1870      1.00000
     90     -11.8873      1.00000
     91     -11.8555      1.00000
     92     -11.7921      1.00000
     93     -11.7638      1.00000
     94     -11.7378      1.00000
     95     -11.7066      1.00000
     96     -10.9529      1.00000
     97     -10.8444      1.00000
     98     -10.8416      1.00000
     99     -10.7554      1.00000
    100     -10.7283      1.00000
    101     -10.6473      1.00000
    102     -10.4811      1.00000
    103     -10.3701      1.00000
    104     -10.3426      1.00000
    105     -10.3243      1.00000
    106     -10.2552      1.00000
    107     -10.1643      1.00000
    108     -10.1592      1.00000
    109     -10.0484      1.00000
    110     -10.0042      1.00000
    111      -9.9192      1.00000
    112      -9.9157      1.00000
    113      -9.8822      1.00000
    114      -9.8639      1.00000
    115      -9.7946      1.00000
    116      -9.7803      1.00000
    117      -9.7766      1.00000
    118      -9.6816      1.00000
    119      -9.6637      1.00000
    120      -9.3936      1.00000
    121      -9.3405      1.00000
    122      -9.2111      1.00000
    123      -9.1632      1.00000
    124      -9.1451      1.00000
    125      -9.1359      1.00000
    126      -9.1094      1.00000
    127      -9.0502      1.00000
    128      -9.0321      1.00000
    129      -9.0308      1.00000
    130      -9.0063      1.00000
    131      -8.9888      1.00000
    132      -8.9864      1.00000
    133      -8.9809      1.00000
    134      -8.9604      1.00000
    135      -8.9215      1.00000
    136      -8.9106      1.00000
    137      -8.9058      1.00000
    138      -8.8928      1.00000
    139      -8.8820      1.00000
    140      -8.8517      1.00000
    141      -8.8421      1.00000
    142      -8.8306      1.00000
    143      -8.7893      1.00000
    144      -8.6996      1.00000
    145      -8.5542      1.00000
    146      -8.5466      1.00000
    147      -8.4832      1.00000
    148      -8.4592      1.00000
    149      -8.4562      1.00000
    150      -8.4144      1.00000
    151      -8.3946      1.00000
    152      -7.7926      1.00000
    153      -7.6952      1.00000
    154      -7.6575      1.00000
    155      -7.6349      1.00000
    156      -7.5546      1.00000
    157      -7.4981      1.00000
    158      -7.4862      1.00000
    159      -7.3001      1.00000
    160      -7.2519      1.00000
    161      -7.2240      1.00000
    162      -7.1671      1.00000
    163      -7.1534      1.00000
    164      -7.0921      1.00000
    165      -6.8649      1.00000
    166      -6.6864      1.00000
    167      -6.6686      1.00000
    168      -6.5430      1.00000
    169      -6.4978      1.00000
    170      -6.4883      1.00000
    171      -6.3985      1.00000
    172      -6.3963      1.00000
    173      -6.3753      1.00000
    174      -6.3509      1.00000
    175      -6.3313      1.00000
    176      -6.1296      1.00000
    177      -6.0808      1.00000
    178      -6.0671      1.00000
    179      -6.0279      1.00000
    180      -5.9621      1.00000
    181      -5.9369      1.00000
    182      -5.9350      1.00000
    183      -5.9100      1.00000
    184      -5.7871      1.00000
    185      -5.6986      1.00000
    186      -5.6523      1.00000
    187      -5.6326      1.00000
    188      -5.6278      1.00000
    189      -5.5797      1.00000
    190      -5.5423      1.00000
    191      -5.5139      1.00000
    192      -5.5095      1.00000
    193      -5.5009      1.00000
    194      -5.4785      1.00000
    195      -5.4729      1.00000
    196      -5.4666      1.00000
    197      -5.3744      1.00000
    198      -5.3341      1.00000
    199      -5.2380      1.00000
    200      -5.1705      1.00000
    201      -5.1318      1.00000
    202      -5.0830      1.00000
    203      -5.0505      1.00000
    204      -4.9774      1.00000
    205      -4.9532      1.00000
    206      -4.9272      1.00000
    207      -4.8969      1.00000
    208      -4.8886      1.00000
    209      -4.8780      1.00000
    210      -4.8570      1.00000
    211      -4.8360      1.00000
    212      -4.8236      1.00000
    213      -4.7915      1.00000
    214      -4.7814      1.00000
    215      -4.7501      1.00000
    216      -4.7465      1.00000
    217      -4.7428      1.00000
    218      -4.7192      1.00000
    219      -4.7135      1.00000
    220      -4.6726      1.00000
    221      -4.6636      1.00000
    222      -4.6519      1.00000
    223      -4.6197      1.00000
    224      -4.6139      1.00000
    225      -4.6034      1.00000
    226      -4.5713      1.00000
    227      -4.5397      1.00000
    228      -4.5033      1.00000
    229      -4.2408      1.00000
    230      -4.1717      1.00000
    231      -1.4433      0.00000
    232      -1.2800      0.00000
    233      -1.0587      0.00000
    234      -0.9902      0.00000
    235      -0.8794      0.00000
    236      -0.8002      0.00000
    237      -0.1891      0.00000
    238       0.0138      0.00000
    239       0.1544      0.00000
    240       0.3405      0.00000
    241       0.3685      0.00000
    242       0.3931      0.00000
    243       0.4384      0.00000
    244       0.4417      0.00000
    245       0.4795      0.00000
    246       0.5286      0.00000
    247       0.5305      0.00000
    248       0.5672      0.00000
    249       0.5911      0.00000
    250       0.6219      0.00000
    251       0.6800      0.00000
    252       0.7884      0.00000
    253       0.8848      0.00000
    254       0.8919      0.00000
    255       0.9584      0.00000
    256       1.0332      0.00000
    257       1.0434      0.00000
    258       1.0592      0.00000
    259       1.0846      0.00000
    260       1.1577      0.00000
    261       1.1948      0.00000
    262       1.2787      0.00000
    263       1.3575      0.00000
    264       1.4365      0.00000
    265       1.4836      0.00000
    266       1.5652      0.00000
    267       1.5865      0.00000
    268       1.6141      0.00000
    269       1.6360      0.00000
    270       1.6850      0.00000
    271       1.7097      0.00000
    272       1.7593      0.00000
    273       1.8344      0.00000
    274       1.8850      0.00000
    275       1.9470      0.00000
    276       2.0804      0.00000
    277       2.0976      0.00000
    278       2.1690      0.00000
    279       2.1879      0.00000
    280       2.3478      0.00000
    281       2.4693      0.00000
    282       2.5280      0.00000
    283       2.5752      0.00000
    284       2.6360      0.00000
    285       2.6837      0.00000
    286       2.7300      0.00000
    287       2.7740      0.00000
    288       2.8488      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -52.0406      1.00000
      2     -52.0100      1.00000
      3     -51.8325      1.00000
      4     -51.7954      1.00000
      5     -51.6291      1.00000
      6     -51.4913      1.00000
      7     -31.0190      1.00000
      8     -30.7733      1.00000
      9     -30.7338      1.00000
     10     -30.7224      1.00000
     11     -30.7129      1.00000
     12     -30.7018      1.00000
     13     -30.6686      1.00000
     14     -30.5652      1.00000
     15     -30.5518      1.00000
     16     -30.5019      1.00000
     17     -30.4957      1.00000
     18     -30.4506      1.00000
     19     -30.3636      1.00000
     20     -30.3385      1.00000
     21     -30.2636      1.00000
     22     -30.2303      1.00000
     23     -30.1918      1.00000
     24     -30.1573      1.00000
     25     -25.2253      1.00000
     26     -25.2062      1.00000
     27     -25.1464      1.00000
     28     -25.1359      1.00000
     29     -25.0852      1.00000
     30     -25.0439      1.00000
     31     -25.0054      1.00000
     32     -24.9720      1.00000
     33     -24.9617      1.00000
     34     -24.9555      1.00000
     35     -24.9342      1.00000
     36     -24.9151      1.00000
     37     -22.8859      1.00000
     38     -22.8776      1.00000
     39     -22.8269      1.00000
     40     -22.8135      1.00000
     41     -22.7745      1.00000
     42     -22.7255      1.00000
     43     -22.7174      1.00000
     44     -22.6635      1.00000
     45     -22.6371      1.00000
     46     -22.6304      1.00000
     47     -22.6264      1.00000
     48     -22.6180      1.00000
     49     -21.7244      1.00000
     50     -20.9978      1.00000
     51     -20.5313      1.00000
     52     -20.0164      1.00000
     53     -19.7610      1.00000
     54     -19.7487      1.00000
     55     -19.7141      1.00000
     56     -19.6585      1.00000
     57     -19.6566      1.00000
     58     -19.6121      1.00000
     59     -19.5939      1.00000
     60     -17.4179      1.00000
     61     -17.3971      1.00000
     62     -17.3139      1.00000
     63     -17.2984      1.00000
     64     -17.2561      1.00000
     65     -17.2356      1.00000
     66     -16.8479      1.00000
     67     -16.8392      1.00000
     68     -16.7528      1.00000
     69     -16.7521      1.00000
     70     -16.7085      1.00000
     71     -16.6895      1.00000
     72     -14.6378      1.00000
     73     -14.5888      1.00000
     74     -14.5402      1.00000
     75     -14.4852      1.00000
     76     -14.4543      1.00000
     77     -14.4172      1.00000
     78     -13.3100      1.00000
     79     -13.2979      1.00000
     80     -13.2161      1.00000
     81     -13.2083      1.00000
     82     -13.1671      1.00000
     83     -13.1481      1.00000
     84     -12.4611      1.00000
     85     -12.4193      1.00000
     86     -12.3562      1.00000
     87     -12.2640      1.00000
     88     -12.2321      1.00000
     89     -12.1855      1.00000
     90     -11.8804      1.00000
     91     -11.8525      1.00000
     92     -11.8017      1.00000
     93     -11.7663      1.00000
     94     -11.7340      1.00000
     95     -11.7057      1.00000
     96     -10.9395      1.00000
     97     -10.8527      1.00000
     98     -10.8457      1.00000
     99     -10.7687      1.00000
    100     -10.7216      1.00000
    101     -10.6541      1.00000
    102     -10.4135      1.00000
    103     -10.3938      1.00000
    104     -10.3552      1.00000
    105     -10.3459      1.00000
    106     -10.2791      1.00000
    107     -10.1680      1.00000
    108     -10.1516      1.00000
    109     -10.0046      1.00000
    110      -9.9632      1.00000
    111      -9.9525      1.00000
    112      -9.9063      1.00000
    113      -9.8920      1.00000
    114      -9.8727      1.00000
    115      -9.8236      1.00000
    116      -9.8092      1.00000
    117      -9.7606      1.00000
    118      -9.6807      1.00000
    119      -9.6422      1.00000
    120      -9.3912      1.00000
    121      -9.3462      1.00000
    122      -9.2037      1.00000
    123      -9.1696      1.00000
    124      -9.1541      1.00000
    125      -9.1252      1.00000
    126      -9.1054      1.00000
    127      -9.0495      1.00000
    128      -9.0463      1.00000
    129      -9.0222      1.00000
    130      -9.0018      1.00000
    131      -8.9952      1.00000
    132      -8.9673      1.00000
    133      -8.9545      1.00000
    134      -8.9489      1.00000
    135      -8.9352      1.00000
    136      -8.9297      1.00000
    137      -8.9147      1.00000
    138      -8.9075      1.00000
    139      -8.8984      1.00000
    140      -8.8550      1.00000
    141      -8.8415      1.00000
    142      -8.8183      1.00000
    143      -8.7809      1.00000
    144      -8.6983      1.00000
    145      -8.5541      1.00000
    146      -8.5465      1.00000
    147      -8.4834      1.00000
    148      -8.4605      1.00000
    149      -8.4567      1.00000
    150      -8.4135      1.00000
    151      -8.3941      1.00000
    152      -7.7927      1.00000
    153      -7.6952      1.00000
    154      -7.6558      1.00000
    155      -7.6347      1.00000
    156      -7.5575      1.00000
    157      -7.4968      1.00000
    158      -7.4864      1.00000
    159      -7.2960      1.00000
    160      -7.2455      1.00000
    161      -7.2303      1.00000
    162      -7.1700      1.00000
    163      -7.1621      1.00000
    164      -7.0843      1.00000
    165      -6.8649      1.00000
    166      -6.6976      1.00000
    167      -6.6511      1.00000
    168      -6.5528      1.00000
    169      -6.4968      1.00000
    170      -6.4879      1.00000
    171      -6.3996      1.00000
    172      -6.3980      1.00000
    173      -6.3706      1.00000
    174      -6.3499      1.00000
    175      -6.3309      1.00000
    176      -6.1291      1.00000
    177      -6.0856      1.00000
    178      -6.0691      1.00000
    179      -6.0272      1.00000
    180      -5.9585      1.00000
    181      -5.9365      1.00000
    182      -5.9329      1.00000
    183      -5.9123      1.00000
    184      -5.7866      1.00000
    185      -5.6992      1.00000
    186      -5.6519      1.00000
    187      -5.6330      1.00000
    188      -5.6263      1.00000
    189      -5.5806      1.00000
    190      -5.5429      1.00000
    191      -5.5148      1.00000
    192      -5.5073      1.00000
    193      -5.4991      1.00000
    194      -5.4777      1.00000
    195      -5.4746      1.00000
    196      -5.4685      1.00000
    197      -5.3706      1.00000
    198      -5.3393      1.00000
    199      -5.2375      1.00000
    200      -5.1707      1.00000
    201      -5.1314      1.00000
    202      -5.0792      1.00000
    203      -5.0510      1.00000
    204      -4.9888      1.00000
    205      -4.9327      1.00000
    206      -4.9215      1.00000
    207      -4.9108      1.00000
    208      -4.8965      1.00000
    209      -4.8750      1.00000
    210      -4.8661      1.00000
    211      -4.8289      1.00000
    212      -4.8037      1.00000
    213      -4.7954      1.00000
    214      -4.7929      1.00000
    215      -4.7624      1.00000
    216      -4.7398      1.00000
    217      -4.7377      1.00000
    218      -4.7190      1.00000
    219      -4.7131      1.00000
    220      -4.6711      1.00000
    221      -4.6578      1.00000
    222      -4.6537      1.00000
    223      -4.6385      1.00000
    224      -4.6102      1.00000
    225      -4.5986      1.00000
    226      -4.5659      1.00000
    227      -4.5411      1.00000
    228      -4.5043      1.00000
    229      -4.2402      1.00000
    230      -4.1714      1.00000
    231      -1.3990      0.00000
    232      -1.3469      0.00000
    233      -1.0373      0.00000
    234      -0.9758      0.00000
    235      -0.9084      0.00000
    236      -0.7853      0.00000
    237      -0.1598      0.00000
    238      -0.0260      0.00000
    239       0.2475      0.00000
    240       0.2570      0.00000
    241       0.3409      0.00000
    242       0.3839      0.00000
    243       0.4304      0.00000
    244       0.4494      0.00000
    245       0.4870      0.00000
    246       0.5129      0.00000
    247       0.5416      0.00000
    248       0.5773      0.00000
    249       0.6013      0.00000
    250       0.6195      0.00000
    251       0.6754      0.00000
    252       0.8075      0.00000
    253       0.8772      0.00000
    254       0.9385      0.00000
    255       0.9877      0.00000
    256       0.9983      0.00000
    257       1.0138      0.00000
    258       1.0492      0.00000
    259       1.0523      0.00000
    260       1.1979      0.00000
    261       1.2691      0.00000
    262       1.2981      0.00000
    263       1.3339      0.00000
    264       1.3886      0.00000
    265       1.4918      0.00000
    266       1.5237      0.00000
    267       1.5743      0.00000
    268       1.6070      0.00000
    269       1.6516      0.00000
    270       1.6976      0.00000
    271       1.7310      0.00000
    272       1.7729      0.00000
    273       1.8233      0.00000
    274       1.8888      0.00000
    275       1.9232      0.00000
    276       1.9916      0.00000
    277       2.0556      0.00000
    278       2.1853      0.00000
    279       2.2143      0.00000
    280       2.3898      0.00000
    281       2.5121      0.00000
    282       2.5578      0.00000
    283       2.5899      0.00000
    284       2.6065      0.00000
    285       2.6801      0.00000
    286       2.7035      0.00000
    287       2.7814      0.00000
    288       2.8049      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0406      1.00000
      2     -52.0100      1.00000
      3     -51.8500      1.00000
      4     -51.7959      1.00000
      5     -51.6368      1.00000
      6     -51.4919      1.00000
      7     -31.0190      1.00000
      8     -30.7734      1.00000
      9     -30.7338      1.00000
     10     -30.7224      1.00000
     11     -30.7176      1.00000
     12     -30.7018      1.00000
     13     -30.6686      1.00000
     14     -30.5801      1.00000
     15     -30.5630      1.00000
     16     -30.5079      1.00000
     17     -30.4962      1.00000
     18     -30.4601      1.00000
     19     -30.3701      1.00000
     20     -30.3449      1.00000
     21     -30.2712      1.00000
     22     -30.2308      1.00000
     23     -30.1923      1.00000
     24     -30.1579      1.00000
     25     -25.2061      1.00000
     26     -25.1709      1.00000
     27     -25.1360      1.00000
     28     -25.0967      1.00000
     29     -25.0624      1.00000
     30     -25.0331      1.00000
     31     -25.0050      1.00000
     32     -24.9668      1.00000
     33     -24.9608      1.00000
     34     -24.9549      1.00000
     35     -24.9280      1.00000
     36     -24.9142      1.00000
     37     -22.8857      1.00000
     38     -22.8268      1.00000
     39     -22.8090      1.00000
     40     -22.7578      1.00000
     41     -22.7490      1.00000
     42     -22.7248      1.00000
     43     -22.6947      1.00000
     44     -22.6626      1.00000
     45     -22.6301      1.00000
     46     -22.6270      1.00000
     47     -22.6164      1.00000
     48     -22.6161      1.00000
     49     -20.7707      1.00000
     50     -20.5076      1.00000
     51     -20.0153      1.00000
     52     -19.7652      1.00000
     53     -19.7494      1.00000
     54     -19.7323      1.00000
     55     -19.6587      1.00000
     56     -19.6565      1.00000
     57     -19.6122      1.00000
     58     -19.5937      1.00000
     59     -19.0845      1.00000
     60     -17.4156      1.00000
     61     -17.3946      1.00000
     62     -17.3126      1.00000
     63     -17.2977      1.00000
     64     -17.2555      1.00000
     65     -17.2348      1.00000
     66     -16.8473      1.00000
     67     -16.8387      1.00000
     68     -16.7527      1.00000
     69     -16.7520      1.00000
     70     -16.7085      1.00000
     71     -16.6893      1.00000
     72     -14.6474      1.00000
     73     -14.5879      1.00000
     74     -14.5239      1.00000
     75     -14.4826      1.00000
     76     -14.4517      1.00000
     77     -14.4144      1.00000
     78     -13.3083      1.00000
     79     -13.2963      1.00000
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 k-point     2 :       0.5000    0.0000    0.0000
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      2     -52.0100      1.00000
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     16     -30.5079      1.00000
     17     -30.4962      1.00000
     18     -30.4601      1.00000
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     21     -30.2712      1.00000
     22     -30.2308      1.00000
     23     -30.1923      1.00000
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     27     -25.1360      1.00000
     28     -25.0967      1.00000
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     31     -25.0050      1.00000
     32     -24.9667      1.00000
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     35     -24.9279      1.00000
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     67     -16.8387      1.00000
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     70     -16.7085      1.00000
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 k-point     3 :       0.0000    0.5000    0.0000
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     10     -30.7224      1.00000
     11     -30.7176      1.00000
     12     -30.7018      1.00000
     13     -30.6686      1.00000
     14     -30.5801      1.00000
     15     -30.5630      1.00000
     16     -30.5079      1.00000
     17     -30.4962      1.00000
     18     -30.4601      1.00000
     19     -30.3701      1.00000
     20     -30.3449      1.00000
     21     -30.2712      1.00000
     22     -30.2308      1.00000
     23     -30.1923      1.00000
     24     -30.1579      1.00000
     25     -25.2061      1.00000
     26     -25.1709      1.00000
     27     -25.1360      1.00000
     28     -25.0967      1.00000
     29     -25.0623      1.00000
     30     -25.0330      1.00000
     31     -25.0050      1.00000
     32     -24.9667      1.00000
     33     -24.9609      1.00000
     34     -24.9550      1.00000
     35     -24.9279      1.00000
     36     -24.9143      1.00000
     37     -22.8857      1.00000
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     44     -22.6626      1.00000
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     47     -22.6162      1.00000
     48     -22.6164      1.00000
     49     -20.7707      1.00000
     50     -20.5076      1.00000
     51     -20.0153      1.00000
     52     -19.7650      1.00000
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     55     -19.6587      1.00000
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     60     -17.4149      1.00000
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     66     -16.8473      1.00000
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     68     -16.7527      1.00000
     69     -16.7520      1.00000
     70     -16.7085      1.00000
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     72     -14.6370      1.00000
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     86     -12.3507      1.00000
     87     -12.2538      1.00000
     88     -12.2443      1.00000
     89     -12.1853      1.00000
     90     -11.8827      1.00000
     91     -11.8515      1.00000
     92     -11.7916      1.00000
     93     -11.7633      1.00000
     94     -11.7375      1.00000
     95     -11.7061      1.00000
     96     -10.9262      1.00000
     97     -10.8374      1.00000
     98     -10.8129      1.00000
     99     -10.7496      1.00000
    100     -10.7233      1.00000
    101     -10.6446      1.00000
    102     -10.4694      1.00000
    103     -10.3572      1.00000
    104     -10.3382      1.00000
    105     -10.3203      1.00000
    106     -10.2531      1.00000
    107     -10.1580      1.00000
    108     -10.1483      1.00000
    109     -10.0118      1.00000
    110      -9.9699      1.00000
    111      -9.9162      1.00000
    112      -9.8989      1.00000
    113      -9.8723      1.00000
    114      -9.8561      1.00000
    115      -9.7892      1.00000
    116      -9.7769      1.00000
    117      -9.7657      1.00000
    118      -9.6768      1.00000
    119      -9.6566      1.00000
    120      -9.3896      1.00000
    121      -9.3283      1.00000
    122      -9.2021      1.00000
    123      -9.1526      1.00000
    124      -9.1402      1.00000
    125      -9.1267      1.00000
    126      -9.1055      1.00000
    127      -9.0475      1.00000
    128      -9.0288      1.00000
    129      -9.0286      1.00000
    130      -8.9949      1.00000
    131      -8.9871      1.00000
    132      -8.9756      1.00000
    133      -8.9704      1.00000
    134      -8.9599      1.00000
    135      -8.9192      1.00000
    136      -8.9092      1.00000
    137      -8.9050      1.00000
    138      -8.8890      1.00000
    139      -8.8804      1.00000
    140      -8.8507      1.00000
    141      -8.8376      1.00000
    142      -8.8262      1.00000
    143      -8.7868      1.00000
    144      -8.6152      1.00000
    145      -8.5530      1.00000
    146      -8.5455      1.00000
    147      -8.4742      1.00000
    148      -8.4589      1.00000
    149      -8.4556      1.00000
    150      -8.4143      1.00000
    151      -8.3943      1.00000
    152      -7.7699      1.00000
    153      -7.6896      1.00000
    154      -7.6395      1.00000
    155      -7.6324      1.00000
    156      -7.5519      1.00000
    157      -7.4962      1.00000
    158      -7.3103      1.00000
    159      -7.2456      1.00000
    160      -7.2234      1.00000
    161      -7.1672      1.00000
    162      -7.1525      1.00000
    163      -7.0910      1.00000
    164      -6.6699      1.00000
    165      -6.5650      1.00000
    166      -6.4986      1.00000
    167      -6.4881      1.00000
    168      -6.4651      1.00000
    169      -6.3983      1.00000
    170      -6.3958      1.00000
    171      -6.3617      1.00000
    172      -6.3475      1.00000
    173      -6.3288      1.00000
    174      -6.1292      1.00000
    175      -6.0666      1.00000
    176      -6.0453      1.00000
    177      -5.9883      1.00000
    178      -5.9568      1.00000
    179      -5.9364      1.00000
    180      -5.9314      1.00000
    181      -5.7645      1.00000
    182      -5.6976      1.00000
    183      -5.6376      1.00000
    184      -5.6276      1.00000
    185      -5.6245      1.00000
    186      -5.5829      1.00000
    187      -5.5624      1.00000
    188      -5.5170      1.00000
    189      -5.5078      1.00000
    190      -5.5000      1.00000
    191      -5.4836      1.00000
    192      -5.4732      1.00000
    193      -5.4520      1.00000
    194      -5.3880      1.00000
    195      -5.3698      1.00000
    196      -5.2106      1.00000
    197      -5.1694      1.00000
    198      -5.1278      1.00000
    199      -5.0710      1.00000
    200      -5.0030      1.00000
    201      -4.9959      1.00000
    202      -4.9504      1.00000
    203      -4.9250      1.00000
    204      -4.9222      1.00000
    205      -4.8829      1.00000
    206      -4.8747      1.00000
    207      -4.8723      1.00000
    208      -4.8471      1.00000
    209      -4.8378      1.00000
    210      -4.8054      1.00000
    211      -4.7782      1.00000
    212      -4.7748      1.00000
    213      -4.7403      1.00000
    214      -4.7324      1.00000
    215      -4.7262      1.00000
    216      -4.7106      1.00000
    217      -4.6950      1.00000
    218      -4.6633      1.00000
    219      -4.6617      1.00000
    220      -4.6517      1.00000
    221      -4.6181      1.00000
    222      -4.6094      1.00000
    223      -4.6018      1.00000
    224      -4.5684      1.00000
    225      -4.4014      1.00000
    226      -4.2711      1.00000
    227      -4.2309      1.00000
    228      -4.1313      0.98186
    229      -4.0998      0.01974
    230      -3.7655      0.00000
    231      -1.4365      0.00000
    232      -1.2790      0.00000
    233      -1.0541      0.00000
    234      -0.9833      0.00000
    235      -0.8785      0.00000
    236      -0.7988      0.00000
    237      -0.1828      0.00000
    238       0.0186      0.00000
    239       0.1570      0.00000
    240       0.3405      0.00000
    241       0.3695      0.00000
    242       0.3942      0.00000
    243       0.4413      0.00000
    244       0.4482      0.00000
    245       0.5080      0.00000
    246       0.5298      0.00000
    247       0.5311      0.00000
    248       0.5682      0.00000
    249       0.5922      0.00000
    250       0.6403      0.00000
    251       0.6865      0.00000
    252       0.7950      0.00000
    253       0.8871      0.00000
    254       0.8933      0.00000
    255       0.9603      0.00000
    256       1.0352      0.00000
    257       1.0446      0.00000
    258       1.0658      0.00000
    259       1.0837      0.00000
    260       1.1645      0.00000
    261       1.1989      0.00000
    262       1.2971      0.00000
    263       1.3595      0.00000
    264       1.4422      0.00000
    265       1.5006      0.00000
    266       1.5691      0.00000
    267       1.5892      0.00000
    268       1.6169      0.00000
    269       1.6404      0.00000
    270       1.6890      0.00000
    271       1.7127      0.00000
    272       1.7645      0.00000
    273       1.8329      0.00000
    274       1.8869      0.00000
    275       1.9529      0.00000
    276       2.0821      0.00000
    277       2.1045      0.00000
    278       2.1871      0.00000
    279       2.1946      0.00000
    280       2.3536      0.00000
    281       2.4812      0.00000
    282       2.5237      0.00000
    283       2.5712      0.00000
    284       2.6296      0.00000
    285       2.6905      0.00000
    286       2.7370      0.00000
    287       2.7532      0.00000
    288       2.8030      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -52.0406      1.00000
      2     -52.0100      1.00000
      3     -51.8500      1.00000
      4     -51.7959      1.00000
      5     -51.6368      1.00000
      6     -51.4919      1.00000
      7     -31.0190      1.00000
      8     -30.7734      1.00000
      9     -30.7338      1.00000
     10     -30.7224      1.00000
     11     -30.7176      1.00000
     12     -30.7018      1.00000
     13     -30.6686      1.00000
     14     -30.5801      1.00000
     15     -30.5630      1.00000
     16     -30.5079      1.00000
     17     -30.4962      1.00000
     18     -30.4601      1.00000
     19     -30.3701      1.00000
     20     -30.3449      1.00000
     21     -30.2712      1.00000
     22     -30.2308      1.00000
     23     -30.1923      1.00000
     24     -30.1579      1.00000
     25     -25.2061      1.00000
     26     -25.1709      1.00000
     27     -25.1360      1.00000
     28     -25.0967      1.00000
     29     -25.0623      1.00000
     30     -25.0331      1.00000
     31     -25.0050      1.00000
     32     -24.9668      1.00000
     33     -24.9608      1.00000
     34     -24.9549      1.00000
     35     -24.9279      1.00000
     36     -24.9143      1.00000
     37     -22.8857      1.00000
     38     -22.8268      1.00000
     39     -22.8089      1.00000
     40     -22.7578      1.00000
     41     -22.7490      1.00000
     42     -22.7248      1.00000
     43     -22.6947      1.00000
     44     -22.6626      1.00000
     45     -22.6301      1.00000
     46     -22.6270      1.00000
     47     -22.6163      1.00000
     48     -22.6162      1.00000
     49     -20.7707      1.00000
     50     -20.5076      1.00000
     51     -20.0153      1.00000
     52     -19.7650      1.00000
     53     -19.7494      1.00000
     54     -19.7326      1.00000
     55     -19.6587      1.00000
     56     -19.6565      1.00000
     57     -19.6122      1.00000
     58     -19.5937      1.00000
     59     -19.0845      1.00000
     60     -17.4146      1.00000
     61     -17.3941      1.00000
     62     -17.3135      1.00000
     63     -17.2979      1.00000
     64     -17.2558      1.00000
     65     -17.2350      1.00000
     66     -16.8473      1.00000
     67     -16.8387      1.00000
     68     -16.7527      1.00000
     69     -16.7520      1.00000
     70     -16.7085      1.00000
     71     -16.6893      1.00000
     72     -14.6323      1.00000
     73     -14.5838      1.00000
     74     -14.5395      1.00000
     75     -14.4845      1.00000
     76     -14.4537      1.00000
     77     -14.4164      1.00000
     78     -13.3083      1.00000
     79     -13.2965      1.00000
     80     -13.2158      1.00000
     81     -13.2080      1.00000
     82     -13.1670      1.00000
     83     -13.1478      1.00000
     84     -12.4482      1.00000
     85     -12.4171      1.00000
     86     -12.3432      1.00000
     87     -12.2625      1.00000
     88     -12.2309      1.00000
     89     -12.1842      1.00000
     90     -11.8757      1.00000
     91     -11.8486      1.00000
     92     -11.8012      1.00000
     93     -11.7659      1.00000
     94     -11.7337      1.00000
     95     -11.7052      1.00000
     96     -10.9100      1.00000
     97     -10.8491      1.00000
     98     -10.8160      1.00000
     99     -10.7636      1.00000
    100     -10.7160      1.00000
    101     -10.6509      1.00000
    102     -10.4093      1.00000
    103     -10.3825      1.00000
    104     -10.3434      1.00000
    105     -10.3346      1.00000
    106     -10.2774      1.00000
    107     -10.1542      1.00000
    108     -10.1493      1.00000
    109      -9.9689      1.00000
    110      -9.9573      1.00000
    111      -9.9183      1.00000
    112      -9.8958      1.00000
    113      -9.8801      1.00000
    114      -9.8628      1.00000
    115      -9.8158      1.00000
    116      -9.8013      1.00000
    117      -9.7561      1.00000
    118      -9.6787      1.00000
    119      -9.6381      1.00000
    120      -9.3878      1.00000
    121      -9.3338      1.00000
    122      -9.1945      1.00000
    123      -9.1583      1.00000
    124      -9.1428      1.00000
    125      -9.1225      1.00000
    126      -9.1031      1.00000
    127      -9.0437      1.00000
    128      -9.0420      1.00000
    129      -9.0198      1.00000
    130      -8.9914      1.00000
    131      -8.9881      1.00000
    132      -8.9665      1.00000
    133      -8.9459      1.00000
    134      -8.9430      1.00000
    135      -8.9324      1.00000
    136      -8.9263      1.00000
    137      -8.9129      1.00000
    138      -8.9062      1.00000
    139      -8.8969      1.00000
    140      -8.8532      1.00000
    141      -8.8387      1.00000
    142      -8.8122      1.00000
    143      -8.7791      1.00000
    144      -8.6148      1.00000
    145      -8.5529      1.00000
    146      -8.5454      1.00000
    147      -8.4744      1.00000
    148      -8.4602      1.00000
    149      -8.4560      1.00000
    150      -8.4133      1.00000
    151      -8.3939      1.00000
    152      -7.7701      1.00000
    153      -7.6896      1.00000
    154      -7.6377      1.00000
    155      -7.6323      1.00000
    156      -7.5549      1.00000
    157      -7.4950      1.00000
    158      -7.3068      1.00000
    159      -7.2387      1.00000
    160      -7.2298      1.00000
    161      -7.1695      1.00000
    162      -7.1613      1.00000
    163      -7.0835      1.00000
    164      -6.6729      1.00000
    165      -6.5510      1.00000
    166      -6.4985      1.00000
    167      -6.4885      1.00000
    168      -6.4807      1.00000
    169      -6.3992      1.00000
    170      -6.3975      1.00000
    171      -6.3587      1.00000
    172      -6.3450      1.00000
    173      -6.3261      1.00000
    174      -6.1287      1.00000
    175      -6.0725      1.00000
    176      -6.0448      1.00000
    177      -5.9857      1.00000
    178      -5.9543      1.00000
    179      -5.9361      1.00000
    180      -5.9323      1.00000
    181      -5.7640      1.00000
    182      -5.6985      1.00000
    183      -5.6369      1.00000
    184      -5.6275      1.00000
    185      -5.6245      1.00000
    186      -5.5830      1.00000
    187      -5.5644      1.00000
    188      -5.5191      1.00000
    189      -5.5049      1.00000
    190      -5.4962      1.00000
    191      -5.4849      1.00000
    192      -5.4714      1.00000
    193      -5.4556      1.00000
    194      -5.3937      1.00000
    195      -5.3644      1.00000
    196      -5.2102      1.00000
    197      -5.1697      1.00000
    198      -5.1267      1.00000
    199      -5.0752      1.00000
    200      -5.0038      1.00000
    201      -4.9898      1.00000
    202      -4.9450      1.00000
    203      -4.9299      1.00000
    204      -4.9103      1.00000
    205      -4.8962      1.00000
    206      -4.8840      1.00000
    207      -4.8680      1.00000
    208      -4.8647      1.00000
    209      -4.8045      1.00000
    210      -4.7989      1.00000
    211      -4.7911      1.00000
    212      -4.7743      1.00000
    213      -4.7419      1.00000
    214      -4.7359      1.00000
    215      -4.7181      1.00000
    216      -4.7111      1.00000
    217      -4.7095      1.00000
    218      -4.6677      1.00000
    219      -4.6536      1.00000
    220      -4.6426      1.00000
    221      -4.6358      1.00000
    222      -4.6074      1.00000
    223      -4.5978      1.00000
    224      -4.5633      1.00000
    225      -4.4020      1.00000
    226      -4.2716      1.00000
    227      -4.2305      1.00000
    228      -4.1308      0.97798
    229      -4.0999      0.02064
    230      -3.7652      0.00000
    231      -1.3971      0.00000
    232      -1.3383      0.00000
    233      -1.0358      0.00000
    234      -0.9683      0.00000
    235      -0.9076      0.00000
    236      -0.7845      0.00000
    237      -0.1571      0.00000
    238      -0.0155      0.00000
    239       0.2489      0.00000
    240       0.2622      0.00000
    241       0.3409      0.00000
    242       0.3840      0.00000
    243       0.4455      0.00000
    244       0.4505      0.00000
    245       0.4881      0.00000
    246       0.5133      0.00000
    247       0.5563      0.00000
    248       0.5795      0.00000
    249       0.6020      0.00000
    250       0.6381      0.00000
    251       0.6829      0.00000
    252       0.8133      0.00000
    253       0.8835      0.00000
    254       0.9414      0.00000
    255       0.9871      0.00000
    256       1.0048      0.00000
    257       1.0138      0.00000
    258       1.0497      0.00000
    259       1.0533      0.00000
    260       1.2067      0.00000
    261       1.2800      0.00000
    262       1.3088      0.00000
    263       1.3380      0.00000
    264       1.3899      0.00000
    265       1.5056      0.00000
    266       1.5295      0.00000
    267       1.5781      0.00000
    268       1.6107      0.00000
    269       1.6545      0.00000
    270       1.7004      0.00000
    271       1.7345      0.00000
    272       1.7795      0.00000
    273       1.8300      0.00000
    274       1.8918      0.00000
    275       1.9253      0.00000
    276       2.0118      0.00000
    277       2.0615      0.00000
    278       2.1865      0.00000
    279       2.2218      0.00000
    280       2.3865      0.00000
    281       2.5060      0.00000
    282       2.5792      0.00000
    283       2.6086      0.00000
    284       2.6326      0.00000
    285       2.6740      0.00000
    286       2.7035      0.00000
    287       2.7635      0.00000
    288       2.7901      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-19.907   9.516   0.005  -0.000  -0.005  -0.004   0.000   0.002
  9.516   1.743  -0.002   0.000   0.001  -0.003   0.000   0.003
  0.005  -0.002 -29.353   0.000  -0.004   9.321  -0.000   0.003
 -0.000   0.000   0.000 -29.358  -0.000  -0.000   9.325   0.000
 -0.005   0.001  -0.004  -0.000 -29.324   0.003   0.000   9.301
 -0.004  -0.003   9.321  -0.000   0.003   3.617   0.000  -0.002
  0.000   0.000  -0.000   9.325   0.000   0.000   3.616  -0.000
  0.002   0.003   0.003   0.000   9.301  -0.002  -0.000   3.625
 -0.003   0.001  -0.004   0.000   0.005   0.001  -0.000  -0.002
  0.000  -0.000  -0.000   0.005   0.000   0.000  -0.001  -0.000
 -0.008   0.003  -0.003  -0.000   0.002   0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000
  0.011  -0.004  -0.004  -0.000  -0.003   0.000   0.000  -0.000
 -0.004   0.001  -0.005   0.000   0.007   0.001  -0.000  -0.002
  0.000  -0.000  -0.000   0.006   0.000   0.000  -0.001  -0.000
 -0.011   0.004  -0.003  -0.000   0.003   0.001   0.000  -0.000
 -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.000   0.000
  0.015  -0.005  -0.005  -0.000  -0.004   0.000   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-19.901   9.519   0.005  -0.000  -0.004  -0.003   0.000   0.001
  9.519   1.743  -0.002   0.000   0.000  -0.003   0.000   0.003
  0.005  -0.002 -29.360   0.000  -0.002   9.326  -0.000   0.002
 -0.000   0.000   0.000 -29.365  -0.001  -0.000   9.330   0.000
 -0.004   0.000  -0.002  -0.001 -29.335   0.002   0.000   9.308
 -0.003  -0.003   9.326  -0.000   0.002   3.615   0.000  -0.001
  0.000   0.000  -0.000   9.330   0.000   0.000   3.614  -0.000
  0.001   0.003   0.002   0.000   9.308  -0.001  -0.000   3.622
 -0.001   0.001  -0.003   0.000   0.003   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.005   0.000   0.000  -0.001  -0.000
 -0.008   0.003  -0.002  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.004  -0.000  -0.000   0.001   0.000
  0.010  -0.003  -0.006   0.000  -0.001   0.002  -0.000  -0.002
 -0.002   0.001  -0.004   0.000   0.004   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.006   0.000   0.000  -0.001  -0.000
 -0.010   0.004  -0.003  -0.000   0.000   0.000   0.000   0.001
 -0.001   0.000   0.000  -0.005  -0.000  -0.000   0.000   0.000
  0.013  -0.004  -0.007   0.000  -0.001   0.002  -0.000  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.088  -0.001   0.000   0.001  -0.002   0.000   0.001  -0.010  -0.000  -0.006   0.000   0.007   0.007   0.000   0.006
 -0.088   1.121  -0.010   0.000   0.008   0.043  -0.001  -0.049   0.017  -0.001  -0.132  -0.008   0.147  -0.026  -0.000   0.056
 -0.001  -0.010   1.984  -0.000  -0.000  -0.067  -0.000  -0.002   0.020   0.000   0.010  -0.000   0.021  -0.010  -0.000  -0.006
  0.000   0.000  -0.000   1.984   0.000  -0.000  -0.068   0.000  -0.000  -0.018  -0.000   0.015   0.000   0.000   0.012   0.000
  0.001   0.008  -0.000   0.000   1.984  -0.002   0.000  -0.068  -0.019  -0.000  -0.004   0.000  -0.000   0.009   0.000   0.000
 -0.002   0.043  -0.067  -0.000  -0.002   0.133  -0.000   0.000  -0.163  -0.001  -0.059  -0.003   0.013   0.099   0.000   0.038
  0.000  -0.001  -0.000  -0.068   0.000  -0.000   0.130  -0.000  -0.003   0.030   0.003  -0.013  -0.002   0.002  -0.014  -0.002
  0.001  -0.049  -0.002   0.000  -0.068   0.000  -0.000   0.150   0.183  -0.003   0.099  -0.004   0.001  -0.119   0.002  -0.064
 -0.010   0.017   0.020  -0.000  -0.019  -0.163  -0.003   0.183   4.462  -0.002   2.044  -0.013  -1.888  -2.758  -0.001  -1.312
 -0.000  -0.001   0.000  -0.018  -0.000  -0.001   0.030  -0.003  -0.002   5.618  -0.006   2.395  -0.032  -0.001  -3.568   0.003
 -0.006  -0.132   0.010  -0.000  -0.004  -0.059   0.003   0.099   2.044  -0.006   2.858  -0.019  -1.463  -1.312   0.003  -1.768
  0.000  -0.008  -0.000   0.015   0.000  -0.003  -0.013  -0.004  -0.013   2.395  -0.019   3.007   0.000   0.009  -1.574   0.012
  0.007   0.147   0.021   0.000  -0.000   0.013  -0.002   0.001  -1.888  -0.032  -1.463   0.000   2.932   1.191   0.021   0.932
  0.007  -0.026  -0.010   0.000   0.009   0.099   0.002  -0.119  -2.758  -0.001  -1.312   0.009   1.191   1.720   0.002   0.849
  0.000  -0.000  -0.000   0.012   0.000   0.000  -0.014   0.002  -0.001  -3.568   0.003  -1.574   0.021   0.002   2.284  -0.002
  0.006   0.056  -0.006   0.000   0.000   0.038  -0.002  -0.064  -1.312   0.003  -1.768   0.012   0.932   0.849  -0.002   1.102
  0.000   0.004   0.000  -0.010   0.000   0.002  -0.002   0.003   0.009  -1.575   0.012  -1.854   0.002  -0.006   1.040  -0.007
 -0.007  -0.081  -0.015   0.000   0.000  -0.019   0.001  -0.001   1.191   0.021   0.932   0.002  -1.797  -0.759  -0.014  -0.599
 total augmentation occupancy for first ion, spin component:           2
 -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.001   0.000  -0.001  -0.000   0.000  -0.000
 -0.000  -0.013  -0.000  -0.000  -0.000   0.002   0.000  -0.006   0.013  -0.000   0.012   0.000  -0.016  -0.006   0.000  -0.005
  0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.002  -0.000  -0.001  -0.000   0.001   0.002  -0.000   0.001
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.002  -0.000   0.003   0.000  -0.004  -0.002   0.000  -0.002
  0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.002  -0.001   0.000  -0.003  -0.000   0.008  -0.000  -0.000   0.001
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.001  -0.000  -0.000   0.000   0.000   0.002  -0.000   0.000   0.000  -0.000
 -0.000  -0.006  -0.000   0.000  -0.000   0.002  -0.000  -0.003   0.009   0.000   0.006  -0.001  -0.005  -0.004  -0.000  -0.002
  0.000   0.013  -0.002   0.000   0.002  -0.001  -0.000   0.009  -0.016   0.003  -0.015  -0.004   0.034   0.003  -0.002   0.007
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.003  -0.012  -0.000   0.011   0.004  -0.002   0.003   0.000
  0.001   0.012  -0.001  -0.000   0.003  -0.003   0.000   0.006  -0.015  -0.000  -0.017   0.001   0.016   0.008   0.000   0.006
  0.000   0.000  -0.000  -0.002   0.000  -0.000   0.002  -0.001  -0.004   0.011   0.001  -0.015  -0.005   0.002  -0.002  -0.001
 -0.001  -0.016   0.001  -0.000  -0.004   0.008  -0.000  -0.005   0.034   0.004   0.016  -0.005  -0.004  -0.020  -0.002  -0.004
 -0.000  -0.006   0.002   0.000  -0.002  -0.000   0.000  -0.004   0.003  -0.002   0.008   0.002  -0.020   0.001   0.001  -0.004
  0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.002   0.003   0.000  -0.002  -0.002   0.001   0.001  -0.000
 -0.000  -0.005   0.001   0.000  -0.002   0.001  -0.000  -0.002   0.007   0.000   0.006  -0.001  -0.004  -0.004  -0.000  -0.002
 -0.000  -0.000   0.000   0.001   0.000   0.000  -0.002   0.000   0.002  -0.002  -0.001   0.002   0.003  -0.001  -0.001   0.000
  0.001   0.007  -0.001   0.000   0.004  -0.004   0.000   0.001  -0.019  -0.002  -0.004   0.002  -0.009   0.011   0.001  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.200   6.244   0.971   9.415
  2        2.188   6.233   0.960   9.382
  3        2.214   6.233   1.075   9.522
  4        2.212   6.235   1.060   9.507
  5        2.213   6.236   1.062   9.511
  6        2.186   6.229   0.985   9.400
  7        0.640   0.047   0.000   0.687
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.687
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.640   0.047   0.000   0.687
 23        0.640   0.047   0.000   0.687
 24        0.642   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.622   0.124   0.000   0.746
 32        0.624   0.125   0.000   0.750
 33        0.872   1.769   0.000   2.641
 34        0.872   1.769   0.000   2.641
 35        0.872   1.770   0.000   2.642
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.769   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.872   1.770   0.000   2.642
 41        0.872   1.769   0.000   2.641
 42        0.872   1.770   0.000   2.642
 43        0.872   1.769   0.000   2.641
 44        0.872   1.770   0.000   2.642
 45        0.872   1.770   0.000   2.642
 46        0.872   1.770   0.000   2.641
 47        0.872   1.769   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.872   1.770   0.000   2.641
 51        0.872   1.771   0.000   2.643
 52        0.872   1.769   0.000   2.641
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.641
 55        0.872   1.770   0.000   2.642
 56        0.872   1.769   0.000   2.641
 57        0.865   1.697   0.000   2.562
 58        0.868   1.775   0.000   2.643
 59        0.863   1.693   0.000   2.556
 60        0.868   1.774   0.000   2.641
 61        0.863   1.691   0.000   2.554
 62        0.868   1.775   0.000   2.642
 63        0.862   1.689   0.000   2.551
 64        0.868   1.774   0.000   2.642
 65        0.863   1.692   0.000   2.555
 66        0.868   1.773   0.000   2.641
 67        0.863   1.692   0.000   2.555
 68        0.868   1.772   0.000   2.641
 69        0.862   1.689   0.000   2.551
 70        0.868   1.775   0.000   2.642
 71        0.863   1.692   0.000   2.555
 72        0.868   1.773   0.000   2.641
 73        0.863   1.692   0.000   2.555
 74        0.868   1.773   0.000   2.641
 75        0.865   1.698   0.000   2.563
 76        0.868   1.775   0.000   2.644
 77        0.863   1.691   0.000   2.553
 78        0.868   1.774   0.000   2.642
 79        0.863   1.693   0.000   2.556
 80        0.868   1.774   0.000   2.642
 81        1.573   3.577   0.000   5.150
 82        1.571   3.593   0.000   5.164
 83        1.570   3.589   0.000   5.159
 84        1.569   3.592   0.000   5.161
 85        1.569   3.591   0.000   5.160
 86        1.571   3.594   0.000   5.165
 87        1.569   3.593   0.000   5.162
 88        1.569   3.591   0.000   5.160
 89        1.571   3.594   0.000   5.165
 90        1.574   3.578   0.000   5.152
 91        1.570   3.592   0.000   5.162
 92        1.570   3.590   0.000   5.160
 93        1.569   3.591   0.000   5.160
 94        1.569   3.591   0.000   5.160
 95        1.571   3.596   0.000   5.167
 96        1.573   3.575   0.000   5.148
 97        1.571   3.595   0.000   5.166
 98        1.570   3.589   0.000   5.159
 99        1.573   3.583   0.000   5.156
100        1.570   3.591   0.000   5.161
101        1.570   3.589   0.000   5.159
102        1.569   3.592   0.000   5.161
103        1.569   3.591   0.000   5.160
104        1.571   3.594   0.000   5.165
105        1.569   3.492   0.000   5.062
106        1.573   3.497   0.000   5.070
107        1.565   3.520   0.000   5.084
108        1.560   3.559   0.000   5.119
109        1.610   3.060   0.000   4.671
------------------------------------------------
tot      117.114 226.131   6.113 349.358
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002  -0.021  -0.025
  2       -0.001   0.001  -0.010  -0.010
  3       -0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000   0.000  -0.000  -0.000
  6       -0.000   0.000  -0.001  -0.001
  7        0.000  -0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.002   0.002   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.001   0.000  -0.001
 58        0.000   0.001   0.000   0.001
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75       -0.001  -0.002   0.000  -0.002
 76        0.000   0.001   0.000   0.001
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81        0.003   0.048   0.000   0.050
 82        0.000   0.010   0.000   0.010
 83        0.000   0.004   0.000   0.004
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.001   0.000   0.001
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.001   0.000   0.001
 90        0.001   0.055   0.000   0.056
 91        0.000   0.008   0.000   0.008
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.002   0.058   0.000   0.060
 97        0.000   0.003   0.000   0.003
 98        0.000   0.004   0.000   0.004
 99        0.001   0.042   0.000   0.042
100        0.000   0.010   0.000   0.010
101        0.000   0.002   0.000   0.002
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105       -0.000   0.003   0.000   0.003
106       -0.000   0.000   0.000  -0.000
107        0.002   0.136   0.000   0.138
108        0.000   0.015   0.000   0.015
109        0.014   1.188   0.000   1.203
------------------------------------------------
tot        0.018   1.592  -0.032   1.578
 
    FORLOC:  cpu time    0.1834: real time    0.1834
    FORNL :  cpu time   36.6380: real time   36.6510
    STRESS:  cpu time   44.3769: real time   44.3947
    FORCOR:  cpu time    0.8185: real time    0.8188
    OFIELD:  cpu time    0.0025: real time    0.0025

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -5.91525

 E6    (eV) :    -4.0203
 E8    (eV) :    -1.8949
 % E8        : 32.03
    FORVDW:  cpu time    0.5410: real time    0.5413

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   368.24958   368.24958   368.24958
  Ewald    1488.95870  1272.70588 15430.86540   216.53127   -84.39622   -51.56055
  Hartree  9880.67588  9725.59445 22832.55017   167.14888   -51.55914   -10.56728
  E(xc)   -1986.52243 -1987.13349 -1985.76875     0.14049    -0.13459    -0.24347
  Local  -16694.96894-16319.57675-43733.44749  -374.38502   129.12099    49.96030
  n-local -1237.01909 -1232.10639 -1234.32444     1.77678    -0.61168     0.30291
  augment   348.11051   345.98974   358.60197    -0.73892     0.41194     0.67320
  Kinetic  7835.06878  7828.79396  7968.78455   -10.30098     7.35943    11.36151
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.06800    -3.06793    -4.06214     0.01660    -0.00109    -0.00372
  -------------------------------------------------------------------------------------
  Total      -0.51502    -0.55095     1.44883     0.18910     0.18963    -0.07709
  in kB      -0.26209    -0.28037     0.73729     0.09623     0.09650    -0.03923
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3148.39
      direct lattice vectors                 reciprocal lattice vectors
    14.174200000  0.000000000  0.000000000     0.070550719 -0.040285821 -0.000179348
     7.007995766 12.272783084  0.000000000     0.000000000  0.081481111  0.000107719
     0.032346290 -0.023926653 18.098655279     0.000000000  0.000000000  0.055252724

  length of vectors
    14.174200000 14.132700000 18.098700000     0.081242744  0.081481182  0.055252724


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.517E+03 0.350E+03 -.113E-01   0.515E+03 -.348E+03 -.149E-01   0.132E+01 -.164E+01 0.241E-01
   0.228E+02 -.597E+03 -.545E+01   -.224E+02 0.598E+03 0.514E+01   -.390E+00 -.427E+00 0.299E+00
   0.649E+03 0.375E+03 -.513E+01   -.646E+03 -.372E+03 0.507E+01   -.357E+01 -.236E+01 0.526E-01
   0.664E+03 -.374E+03 -.121E+01   -.659E+03 0.372E+03 0.118E+01   -.440E+01 0.192E+01 0.277E-01
   0.209E+01 0.759E+03 0.226E+01   -.155E+01 -.754E+03 -.222E+01   -.528E+00 -.470E+01 -.343E-01
   -.507E+03 -.306E+03 -.870E+01   0.508E+03 0.306E+03 0.834E+01   -.129E+01 -.150E+00 0.356E+00
   -.531E+02 0.731E+02 -.469E+01   0.544E+02 -.782E+02 0.743E+01   -.132E+01 0.506E+01 -.274E+01
   -.356E+02 -.806E+02 -.535E+01   0.394E+02 0.841E+02 0.812E+01   -.380E+01 -.358E+01 -.277E+01
   0.915E+02 0.771E+01 -.925E+01   -.965E+02 -.623E+01 0.120E+02   0.499E+01 -.149E+01 -.275E+01
   0.509E+02 -.751E+02 -.109E+02   -.521E+02 0.803E+02 0.136E+02   0.115E+01 -.512E+01 -.269E+01
   0.387E+02 0.839E+02 -.109E+02   -.424E+02 -.876E+02 0.137E+02   0.373E+01 0.362E+01 -.276E+01
   -.878E+02 -.900E+01 -.591E+01   0.929E+02 0.751E+01 0.865E+01   -.502E+01 0.149E+01 -.275E+01
   -.407E+02 0.812E+02 0.105E+02   0.446E+02 -.848E+02 -.132E+02   -.391E+01 0.350E+01 0.269E+01
   0.920E+02 -.631E+01 0.980E+01   -.970E+02 0.479E+01 -.125E+02   0.501E+01 0.153E+01 0.269E+01
   -.499E+02 -.727E+02 0.505E+01   0.509E+02 0.779E+02 -.771E+01   -.109E+01 -.516E+01 0.266E+01
   0.374E+02 -.815E+02 0.366E+01   -.412E+02 0.851E+02 -.638E+01   0.383E+01 -.358E+01 0.273E+01
   -.885E+02 0.776E+01 0.646E+01   0.935E+02 -.620E+01 -.916E+01   -.501E+01 -.156E+01 0.270E+01
   0.505E+02 0.770E+02 0.746E+01   -.516E+02 -.822E+02 -.101E+02   0.110E+01 0.514E+01 0.266E+01
   0.522E+02 -.745E+02 0.118E+02   -.535E+02 0.796E+02 -.145E+02   0.128E+01 -.508E+01 0.271E+01
   0.394E+02 0.833E+02 0.108E+02   -.432E+02 -.869E+02 -.135E+02   0.380E+01 0.357E+01 0.273E+01
   -.879E+02 -.931E+01 0.674E+01   0.929E+02 0.786E+01 -.954E+01   -.501E+01 0.145E+01 0.281E+01
   -.518E+02 0.735E+02 0.394E+01   0.530E+02 -.786E+02 -.667E+01   -.120E+01 0.510E+01 0.273E+01
   -.352E+02 -.813E+02 0.657E+01   0.390E+02 0.849E+02 -.937E+01   -.373E+01 -.363E+01 0.280E+01
   0.916E+02 0.717E+01 0.865E+01   -.966E+02 -.565E+01 -.113E+02   0.501E+01 -.152E+01 0.270E+01
   0.382E+02 -.805E+02 -.242E+01   -.421E+02 0.840E+02 0.514E+01   0.390E+01 -.349E+01 -.272E+01
   -.886E+02 0.808E+01 -.599E+01   0.937E+02 -.655E+01 0.867E+01   -.503E+01 -.153E+01 -.269E+01
   0.505E+02 0.770E+02 -.742E+01   -.516E+02 -.822E+02 0.101E+02   0.110E+01 0.515E+01 -.264E+01
   -.400E+02 0.818E+02 -.110E+02   0.438E+02 -.854E+02 0.136E+02   -.385E+01 0.357E+01 -.269E+01
   0.918E+02 -.628E+01 -.984E+01   -.968E+02 0.474E+01 0.125E+02   0.499E+01 0.155E+01 -.270E+01
   -.497E+02 -.727E+02 -.464E+01   0.508E+02 0.778E+02 0.730E+01   -.108E+01 -.514E+01 -.267E+01
   -.538E+02 -.130E+03 0.297E+02   0.587E+02 0.136E+03 -.324E+02   -.492E+01 -.614E+01 0.273E+01
   -.138E+03 -.308E+02 0.321E+02   0.146E+03 0.308E+02 -.351E+02   -.781E+01 -.184E-01 0.299E+01
   -.124E+03 0.157E+03 0.107E+02   0.125E+03 -.159E+03 -.998E+01   -.633E+00 0.183E+01 -.678E+00
   -.688E+02 -.176E+03 0.454E+01   0.701E+02 0.178E+03 -.385E+01   -.127E+01 -.146E+01 -.682E+00
   0.204E+03 0.277E+02 -.114E+01   -.206E+03 -.273E+02 0.178E+01   0.174E+01 -.364E+00 -.622E+00
   0.119E+03 -.159E+03 -.116E+02   -.120E+03 0.161E+03 0.122E+02   0.578E+00 -.173E+01 -.602E+00
   0.788E+02 0.192E+03 -.656E+01   -.799E+02 -.193E+03 0.720E+01   0.115E+01 0.130E+01 -.633E+00
   -.188E+03 -.264E+02 0.210E+01   0.190E+03 0.260E+02 -.138E+01   -.193E+01 0.417E+00 -.719E+00
   -.810E+02 0.182E+03 0.104E+02   0.823E+02 -.184E+03 -.110E+02   -.125E+01 0.138E+01 0.618E+00
   0.205E+03 -.222E+02 0.380E+01   -.207E+03 0.218E+02 -.443E+01   0.170E+01 0.379E+00 0.631E+00
   -.113E+03 -.152E+03 -.224E+01   0.114E+03 0.153E+03 0.158E+01   -.584E+00 -.189E+01 0.657E+00
   0.748E+02 -.183E+03 -.126E+02   -.761E+02 0.184E+03 0.119E+02   0.130E+01 -.145E+01 0.688E+00
   -.190E+03 0.261E+02 -.157E+01   0.191E+03 -.257E+02 0.939E+00   -.185E+01 -.351E+00 0.621E+00
   0.121E+03 0.168E+03 -.319E+01   -.122E+03 -.170E+03 0.254E+01   0.531E+00 0.170E+01 0.638E+00
   0.122E+03 -.158E+03 0.138E+02   -.122E+03 0.159E+03 -.144E+02   0.606E+00 -.171E+01 0.603E+00
   0.803E+02 0.191E+03 0.663E+01   -.815E+02 -.192E+03 -.728E+01   0.114E+01 0.129E+01 0.637E+00
   -.188E+03 -.271E+02 0.858E-01   0.190E+03 0.267E+02 -.851E+00   -.198E+01 0.402E+00 0.759E+00
   -.121E+03 0.157E+03 -.121E+02   0.122E+03 -.159E+03 0.114E+02   -.616E+00 0.184E+01 0.673E+00
   -.679E+02 -.178E+03 -.171E+01   0.692E+02 0.180E+03 0.976E+00   -.127E+01 -.149E+01 0.728E+00
   0.204E+03 0.263E+02 0.218E+00   -.206E+03 -.259E+02 -.833E+00   0.175E+01 -.371E+00 0.606E+00
   0.763E+02 -.180E+03 0.149E+02   -.776E+02 0.182E+03 -.143E+02   0.126E+01 -.137E+01 -.681E+00
   -.190E+03 0.268E+02 0.292E+01   0.192E+03 -.264E+02 -.230E+01   -.188E+01 -.358E+00 -.606E+00
   0.121E+03 0.168E+03 0.376E+01   -.122E+03 -.170E+03 -.313E+01   0.536E+00 0.169E+01 -.623E+00
   -.792E+02 0.184E+03 -.114E+02   0.805E+02 -.185E+03 0.120E+02   -.124E+01 0.138E+01 -.608E+00
   0.205E+03 -.223E+02 -.360E+01   -.207E+03 0.219E+02 0.426E+01   0.169E+01 0.373E+00 -.645E+00
   -.113E+03 -.152E+03 0.340E+01   0.114E+03 0.153E+03 -.278E+01   -.568E+00 -.180E+01 -.618E+00
   -.169E+03 -.921E+02 0.170E+03   0.172E+03 0.934E+02 -.175E+03   -.237E+01 -.130E+01 0.511E+01
   -.667E+02 -.350E+02 0.559E+02   0.670E+02 0.352E+02 -.565E+02   -.326E+00 -.146E+00 0.563E+00
   0.182E+03 -.767E+02 0.161E+03   -.185E+03 0.781E+02 -.166E+03   0.258E+01 -.142E+01 0.497E+01
   0.716E+02 -.259E+02 0.472E+02   -.719E+02 0.261E+02 -.477E+02   0.300E+00 -.235E+00 0.535E+00
   0.155E+02 0.203E+03 0.157E+03   -.156E+02 -.206E+03 -.162E+03   0.759E-01 0.301E+01 0.505E+01
   0.897E+01 0.798E+02 0.428E+02   -.892E+01 -.802E+02 -.434E+02   -.486E-01 0.438E+00 0.605E+00
   0.173E+03 0.101E+03 0.148E+03   -.175E+03 -.102E+03 -.153E+03   0.269E+01 0.157E+01 0.501E+01
   0.655E+02 0.391E+02 0.318E+02   -.659E+02 -.394E+02 -.324E+02   0.381E+00 0.235E+00 0.603E+00
   -.157E+03 0.116E+03 0.156E+03   0.160E+03 -.118E+03 -.161E+03   -.245E+01 0.132E+01 0.504E+01
   -.589E+02 0.474E+02 0.417E+02   0.592E+02 -.476E+02 -.422E+02   -.310E+00 0.127E+00 0.506E+00
   0.239E+02 -.193E+03 0.157E+03   -.239E+02 0.196E+03 -.162E+03   -.192E-01 -.277E+01 0.499E+01
   0.124E+02 -.735E+02 0.426E+02   -.124E+02 0.738E+02 -.430E+02   -.503E-01 -.312E+00 0.467E+00
   0.173E+03 0.101E+03 -.147E+03   -.176E+03 -.102E+03 0.152E+03   0.268E+01 0.158E+01 -.503E+01
   0.662E+02 0.390E+02 -.313E+02   -.665E+02 -.393E+02 0.319E+02   0.379E+00 0.246E+00 -.611E+00
   0.242E+02 -.194E+03 -.155E+03   -.242E+02 0.197E+03 0.160E+03   -.214E-01 -.279E+01 -.505E+01
   0.126E+02 -.746E+02 -.411E+02   -.125E+02 0.749E+02 0.416E+02   -.655E-01 -.343E+00 -.503E+00
   -.155E+03 0.115E+03 -.158E+03   0.158E+03 -.117E+03 0.163E+03   -.253E+01 0.143E+01 -.499E+01
   -.575E+02 0.470E+02 -.418E+02   0.578E+02 -.471E+02 0.423E+02   -.327E+00 0.120E+00 -.514E+00
   -.168E+03 -.944E+02 -.172E+03   0.170E+03 0.957E+02 0.177E+03   -.249E+01 -.133E+01 -.516E+01
   -.656E+02 -.365E+02 -.560E+02   0.660E+02 0.366E+02 0.566E+02   -.361E+00 -.185E+00 -.635E+00
   0.155E+02 0.201E+03 -.158E+03   -.155E+02 -.204E+03 0.163E+03   0.462E-01 0.307E+01 -.500E+01
   0.937E+01 0.783E+02 -.430E+02   -.933E+01 -.788E+02 0.436E+02   -.408E-01 0.436E+00 -.589E+00
   0.183E+03 -.796E+02 -.159E+03   -.186E+03 0.810E+02 0.164E+03   0.254E+01 -.141E+01 -.499E+01
   0.725E+02 -.278E+02 -.452E+02   -.728E+02 0.281E+02 0.457E+02   0.306E+00 -.237E+00 -.520E+00
   -.401E+03 0.119E+03 0.173E+03   0.416E+03 -.154E+03 -.162E+03   -.151E+02 0.356E+02 -.112E+02
   0.111E+03 -.376E+03 0.169E+03   -.858E+02 0.407E+03 -.158E+03   -.247E+02 -.312E+02 -.107E+02
   0.370E+03 0.302E+03 0.128E+03   -.409E+03 -.298E+03 -.117E+03   0.394E+02 -.435E+01 -.108E+02
   0.435E+03 -.153E+03 0.128E+03   -.450E+03 0.189E+03 -.117E+03   0.157E+02 -.359E+02 -.104E+02
   -.791E+02 0.474E+03 0.130E+03   0.578E+02 -.506E+03 -.121E+03   0.213E+02 0.320E+02 -.967E+01
   -.274E+03 -.275E+03 0.161E+03   0.314E+03 0.268E+03 -.150E+03   -.401E+02 0.612E+01 -.109E+02
   0.827E+02 0.454E+03 -.125E+03   -.592E+02 -.485E+03 0.115E+03   -.235E+02 0.314E+02 0.107E+02
   0.375E+03 -.298E+03 -.131E+03   -.414E+03 0.295E+03 0.122E+03   0.386E+02 0.330E+01 0.946E+01
   -.363E+03 -.106E+03 -.169E+03   0.377E+03 0.144E+03 0.159E+03   -.137E+02 -.381E+02 0.103E+02
   -.889E+02 -.393E+03 -.172E+03   0.637E+02 0.424E+03 0.160E+03   0.252E+02 -.310E+02 0.117E+02
   -.301E+03 0.305E+03 -.154E+03   0.340E+03 -.301E+03 0.143E+03   -.388E+02 -.460E+01 0.110E+02
   0.448E+03 0.176E+03 -.133E+03   -.464E+03 -.212E+03 0.123E+03   0.164E+02 0.358E+02 0.997E+01
   0.435E+03 -.155E+03 -.129E+03   -.451E+03 0.191E+03 0.118E+03   0.158E+02 -.361E+02 0.102E+02
   -.785E+02 0.473E+03 -.130E+03   0.575E+02 -.505E+03 0.120E+03   0.211E+02 0.321E+02 0.101E+02
   -.271E+03 -.288E+03 -.151E+03   0.311E+03 0.283E+03 0.139E+03   -.395E+02 0.501E+01 0.117E+02
   -.398E+03 0.115E+03 -.173E+03   0.413E+03 -.150E+03 0.161E+03   -.148E+02 0.354E+02 0.120E+02
   0.116E+03 -.386E+03 -.161E+03   -.918E+02 0.417E+03 0.150E+03   -.240E+02 -.316E+02 0.109E+02
   0.370E+03 0.293E+03 -.139E+03   -.409E+03 -.288E+03 0.128E+03   0.394E+02 -.499E+01 0.101E+02
   -.996E+02 -.391E+03 0.162E+03   0.750E+02 0.422E+03 -.150E+03   0.246E+02 -.313E+02 -.122E+02
   -.301E+03 0.307E+03 0.154E+03   0.340E+03 -.302E+03 -.143E+03   -.389E+02 -.469E+01 -.107E+02
   0.447E+03 0.181E+03 0.135E+03   -.464E+03 -.216E+03 -.125E+03   0.166E+02 0.359E+02 -.998E+01
   0.783E+02 0.454E+03 0.130E+03   -.546E+02 -.485E+03 -.120E+03   -.238E+02 0.314E+02 -.103E+02
   0.372E+03 -.304E+03 0.129E+03   -.410E+03 0.301E+03 -.119E+03   0.382E+02 0.254E+01 -.100E+02
   -.376E+03 -.965E+02 0.155E+03   0.390E+03 0.134E+03 -.143E+03   -.146E+02 -.375E+02 -.115E+02
   -.135E+02 -.404E+02 0.143E+01   0.165E+02 0.454E+02 -.150E+01   -.299E+01 -.502E+01 0.708E-01
   -.461E+02 -.276E+02 0.128E+01   0.527E+02 0.314E+02 -.134E+01   -.655E+01 -.380E+01 0.595E-01
   0.242E+02 -.581E+03 -.109E+02   -.475E+02 0.566E+03 0.234E+02   0.233E+02 0.143E+02 -.125E+02
   -.499E+03 -.308E+03 -.173E+02   0.476E+03 0.315E+03 0.314E+02   0.231E+02 -.741E+01 -.141E+02
   -.515E+03 0.248E+03 -.781E+00   0.526E+03 -.251E+03 0.728E+00   -.114E+02 0.238E+01 0.529E-01
 -----------------------------------------------------------------------------------------------
   -.402E+01 0.173E+02 0.203E+02   -.909E-12 -.824E-12 0.405E-12   0.396E+01 -.173E+02 -.203E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.86859      3.06374     13.57386         0.030142      0.002447     -0.001263
      7.07264      6.32359     13.57268        -0.001518     -0.007752     -0.005760
      5.50069      3.17787     13.58010         0.020771      0.000389     -0.001597
     12.52110      9.15774      4.52544         0.012575     -0.004423     -0.000903
     14.19280      6.29794      4.52446         0.003668     -0.010046     -0.003479
     16.14836      9.36192      4.53894         0.001290     -0.007181     -0.003850
     11.19944      3.94677     10.11278        -0.003012      0.001381      0.001997
      5.08966      7.61936     10.16711        -0.001783      0.000828      0.001848
      4.91443      0.56974     10.19078        -0.000604     -0.000596     -0.000204
     10.05078      8.28868      1.14112        -0.000944      0.001051      0.002041
     16.08108      4.53034      1.11378        -0.000479     -0.000796      0.000136
     16.20951     11.65150      1.08129        -0.000145     -0.000394     -0.001339
     12.24474      4.57665      7.91142        -0.002081     -0.000655      0.001679
     11.91447     11.63289      7.98419        -0.000002     -0.001208      0.000061
     18.17195      8.25878      7.98614        -0.000398      0.000552      0.000828
      9.01136      7.64833     17.04582        -0.001958      0.003104      0.002429
      9.22848      0.58512     16.98178        -0.000623     -0.000800     -0.001144
      3.00023      3.89420     17.01474        -0.000385     -0.001105      0.000189
     10.02109      8.25300      7.90456        -0.000566     -0.000151     -0.002039
     16.06829      4.51443      7.94616        -0.000267      0.000184     -0.000032
     16.20935     11.66539      7.94717        -0.000008     -0.000593      0.002080
     11.15878      3.92655     17.04328        -0.002794      0.002723     -0.002371
      5.07340      7.65544     16.96511        -0.000901     -0.000760     -0.001281
      4.93245      0.56091     16.98155        -0.000742      0.000176      0.000106
      8.97301      7.62063     10.10473        -0.002030      0.002263     -0.002342
      9.21046      0.59469     10.16070        -0.000307      0.000376      0.001479
      2.98427      3.87620     10.12208        -0.001488      0.000343      0.000488
     12.19619      4.56619      1.13822        -0.001809      0.000761     -0.002073
     11.91539     11.62242      1.07469        -0.000481      0.000574      0.000269
     18.15404      8.29096      1.07015        -0.000846     -0.000034     -0.001108
      7.72313      8.98737     13.20215         0.019827     -0.010510      0.019414
     18.72427     10.25746      4.16811         0.002789      0.007703      0.009766
     10.94898      4.88417      9.61714        -0.002322      0.001410      0.000778
      4.38865      6.95077      9.66841        -0.000925      0.001206      0.001169
      5.84478      0.30120      9.69191        -0.000123      0.000324      0.001552
     10.27234      7.34084      0.65270        -0.001893      0.001154      0.001412
     16.77001      5.20927      0.61314         0.000375     -0.002333     -0.001872
     15.27704     11.92020      0.58590        -0.001297     -0.000665     -0.001010
     11.52421      5.23124      8.39993        -0.002437      0.001182      0.001977
     12.84870     11.90963      8.47101         0.000710     -0.001179      0.000433
     17.96112      7.30340      8.46588        -0.000584     -0.000892      0.002360
      9.71560      6.97910     17.53924        -0.003470      0.003840      0.000908
      8.29743      0.30135     17.47101        -0.000112      0.000604     -0.002851
      3.21214      4.84793     17.49634        -0.000487      0.000251      0.000019
     10.26594      7.31224      8.39569        -0.000902      0.001476     -0.001717
     16.76989      5.18437      8.44148        -0.000959      0.000253      0.000618
     15.28006     11.92729      8.45223        -0.000377     -0.000977      0.000598
     10.93072      4.87094     17.53656        -0.003787      0.002943     -0.001055
      4.38665      6.97663     17.46999        -0.000852     -0.001520     -0.001073
      5.86647      0.28713     17.47061         0.000730      0.001091     -0.001050
      9.69070      6.96583      9.61179        -0.002130      0.001498     -0.001025
      8.27614      0.31659      9.67450        -0.001121      0.000146      0.002211
      3.19650      4.83209      9.64477         0.000211      0.001131      0.001734
     11.48725      5.23413      0.65073        -0.001972      0.002959     -0.000899
     12.84643     11.90443      0.58479        -0.000139     -0.000044     -0.000303
     17.94449      7.33702      0.58724        -0.000020     -0.001470     -0.001984
      9.40048      5.38512     11.52587        -0.001597      0.005868      0.001480
     10.03172      5.75222     10.22751        -0.003130      0.003877     -0.000522
      4.75687      5.33226     11.54432        -0.002195     -0.000321      0.000571
      4.09503      5.71394     10.26347        -0.002014     -0.000743      0.001883
      7.06657      1.39254     11.58696        -0.000808      0.001196      0.000237
      7.06247      0.64356     10.29914        -0.001374     -0.000116      0.000990
     11.83953      6.84154      2.54124        -0.001199      0.000670     -0.001809
     11.17661      6.45813      1.26319        -0.000302      0.000049      0.000571
     16.42589      6.81466      2.51085         0.000672     -0.000263      0.000136
     17.06403      6.44216      1.21454         0.000225     -0.000317     -0.000795
     14.07659     10.83314      2.49534         0.000730     -0.000148     -0.000614
     14.06346     11.57209      1.19833         0.000004     -0.000312     -0.000391
     11.83750      6.83822      6.50390         0.001058     -0.000496      0.000492
     11.18587      6.44652      7.78468         0.000068     -0.000459     -0.000145
     14.06522     10.85398      6.54494         0.001564     -0.001912      0.001399
     14.06186     11.58511      7.84552         0.001213     -0.000310      0.001984
     16.40480      6.81350      6.56602         0.001252     -0.001289     -0.003189
     17.06159      6.42143      7.84724        -0.000169     -0.000636      0.001930
      9.38097      5.39289     15.63781         0.000147      0.005466     -0.001434
     10.02764      5.75557     16.92822        -0.004117      0.004684     -0.001524
      7.07592      1.40337     15.58084        -0.001131      0.000057     -0.001584
      7.07974      0.63802     16.85939        -0.001674      0.000214     -0.000653
      4.74679      5.36787     15.58307        -0.000536     -0.002871      0.000621
      4.09445      5.74131     16.87106        -0.000493     -0.001485     -0.000905
      9.70494      4.25785     12.05164        -0.002193      0.005403      0.002849
      5.59589      6.14278     12.04750        -0.000727      0.001493      0.003670
      5.94261      1.70880     12.10722        -0.004266      0.000535     -0.001855
     11.54751      7.97642      3.05344         0.002734     -0.002932      0.000631
     15.61150      5.96670      3.03444         0.000704      0.000572     -0.000637
     15.19684     10.51707      2.99237        -0.001850      0.000860     -0.002387
     12.68028      6.02815      5.98732         0.000789      0.000826      0.000883
     12.92672     10.55183      6.02902        -0.000504     -0.000515      0.000362
     16.66434      7.95448      6.08219         0.000917     -0.006395      0.002356
      8.54484      6.20030     15.12697        -0.001000      0.011043     -0.004282
      8.20065      1.71364     15.06237         0.002773      0.005828      0.000772
      4.44993      4.23209     15.06764        -0.001308     -0.002835     -0.001918
     11.54375      7.97589      5.99961         0.001445     -0.001095      0.002138
     15.59860      5.96616      6.02863         0.001529      0.001903      0.001088
     15.18317     10.55812      6.02751        -0.003064     -0.001668      0.002735
      9.68156      4.27106     15.10010        -0.000833      0.004665     -0.004190
      5.57491      6.18553     15.07325         0.004478      0.001916     -0.004305
      5.94860      1.73460     15.07725        -0.001853     -0.002004     -0.004006
      8.57902      6.19874     12.04839        -0.005923      0.005576     -0.000068
      8.19433      1.70623     12.09645        -0.001062      0.007021     -0.000721
      4.45430      4.19952     12.06363         0.001104     -0.000776      0.001445
     12.68672      6.02991      3.04731         0.001577     -0.002540     -0.000848
     12.94005     10.54985      3.02881        -0.000743      0.001565     -0.003647
     16.70605      7.93978      3.01968        -0.002845     -0.002109     -0.005623
      7.14670      4.12530     13.57017         0.001347      0.002506      0.001069
     14.18398      8.21217      4.52275         0.000164     -0.000537     -0.000147
      7.14624      8.27887     13.52208        -0.004780      0.002712      0.002581
     17.82402     10.25941      4.51645        -0.000564      0.003018     -0.000599
     10.98199      2.42903     13.57281        -0.013249     -0.034679     -0.001033
 -----------------------------------------------------------------------------------
    total drift:                               -0.054796      0.006538     -0.003165


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -804.23012009 eV

  energy  without entropy=     -804.22943121  energy(sigma->0) =     -804.22977565
 


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


    POTLOK:  cpu time    0.7441: real time    0.7445


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


 stress matrix after NEB project (eV)
     -0.51502      0.18910     -0.07709
      0.18910     -0.55095      0.18963
     -0.07709      0.18963      1.44883
  FORCES: max atom, RMS     0.037138    0.007102
  FORCE total and by dimension    0.074142    0.034679
  Stress total and by dimension    1.680247    1.448832
 writing wavefunctions
     LOOP+:  cpu time  644.5135: real time  644.8885
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.200   6.244   0.971   9.415
  2        2.188   6.233   0.960   9.382
  3        2.214   6.233   1.075   9.522
  4        2.212   6.235   1.060   9.507
  5        2.213   6.236   1.062   9.511
  6        2.186   6.229   0.985   9.400
  7        0.640   0.047   0.000   0.687
  8        0.640   0.047   0.000   0.688
  9        0.642   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.642   0.047   0.000   0.689
 12        0.640   0.047   0.000   0.687
 13        0.642   0.047   0.000   0.689
 14        0.642   0.047   0.000   0.689
 15        0.640   0.047   0.000   0.687
 16        0.640   0.047   0.000   0.687
 17        0.641   0.047   0.000   0.688
 18        0.642   0.047   0.000   0.689
 19        0.642   0.047   0.000   0.689
 20        0.642   0.047   0.000   0.689
 21        0.640   0.047   0.000   0.687
 22        0.640   0.047   0.000   0.687
 23        0.640   0.047   0.000   0.687
 24        0.642   0.047   0.000   0.689
 25        0.641   0.047   0.000   0.688
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.642   0.047   0.000   0.689
 29        0.642   0.047   0.000   0.689
 30        0.641   0.047   0.000   0.688
 31        0.622   0.124   0.000   0.746
 32        0.624   0.125   0.000   0.750
 33        0.872   1.769   0.000   2.641
 34        0.872   1.769   0.000   2.641
 35        0.872   1.770   0.000   2.642
 36        0.872   1.770   0.000   2.642
 37        0.872   1.770   0.000   2.642
 38        0.872   1.769   0.000   2.641
 39        0.872   1.769   0.000   2.641
 40        0.872   1.770   0.000   2.642
 41        0.872   1.769   0.000   2.641
 42        0.872   1.770   0.000   2.642
 43        0.872   1.769   0.000   2.641
 44        0.872   1.770   0.000   2.642
 45        0.872   1.770   0.000   2.642
 46        0.872   1.770   0.000   2.641
 47        0.872   1.769   0.000   2.641
 48        0.872   1.769   0.000   2.641
 49        0.872   1.769   0.000   2.641
 50        0.872   1.770   0.000   2.641
 51        0.872   1.771   0.000   2.643
 52        0.872   1.769   0.000   2.641
 53        0.872   1.770   0.000   2.642
 54        0.872   1.769   0.000   2.641
 55        0.872   1.770   0.000   2.642
 56        0.872   1.769   0.000   2.641
 57        0.865   1.697   0.000   2.562
 58        0.868   1.775   0.000   2.643
 59        0.863   1.693   0.000   2.556
 60        0.868   1.774   0.000   2.641
 61        0.863   1.691   0.000   2.554
 62        0.868   1.775   0.000   2.642
 63        0.862   1.689   0.000   2.551
 64        0.868   1.774   0.000   2.642
 65        0.863   1.692   0.000   2.555
 66        0.868   1.773   0.000   2.641
 67        0.863   1.692   0.000   2.555
 68        0.868   1.772   0.000   2.641
 69        0.862   1.689   0.000   2.551
 70        0.868   1.775   0.000   2.642
 71        0.863   1.692   0.000   2.555
 72        0.868   1.773   0.000   2.641
 73        0.863   1.692   0.000   2.555
 74        0.868   1.773   0.000   2.641
 75        0.865   1.698   0.000   2.563
 76        0.868   1.775   0.000   2.644
 77        0.863   1.691   0.000   2.553
 78        0.868   1.774   0.000   2.642
 79        0.863   1.693   0.000   2.556
 80        0.868   1.774   0.000   2.642
 81        1.573   3.577   0.000   5.150
 82        1.571   3.593   0.000   5.164
 83        1.570   3.589   0.000   5.159
 84        1.569   3.592   0.000   5.161
 85        1.569   3.591   0.000   5.160
 86        1.571   3.594   0.000   5.165
 87        1.569   3.593   0.000   5.162
 88        1.569   3.591   0.000   5.160
 89        1.571   3.594   0.000   5.165
 90        1.574   3.578   0.000   5.152
 91        1.570   3.592   0.000   5.162
 92        1.570   3.590   0.000   5.160
 93        1.569   3.591   0.000   5.160
 94        1.569   3.591   0.000   5.160
 95        1.571   3.596   0.000   5.167
 96        1.573   3.575   0.000   5.148
 97        1.571   3.595   0.000   5.166
 98        1.570   3.589   0.000   5.159
 99        1.573   3.583   0.000   5.156
100        1.570   3.591   0.000   5.161
101        1.570   3.589   0.000   5.159
102        1.569   3.592   0.000   5.161
103        1.569   3.591   0.000   5.160
104        1.571   3.594   0.000   5.165
105        1.569   3.492   0.000   5.062
106        1.573   3.497   0.000   5.070
107        1.565   3.520   0.000   5.084
108        1.560   3.559   0.000   5.119
109        1.610   3.060   0.000   4.671
------------------------------------------------
tot      117.114 226.131   6.113 349.358
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002  -0.021  -0.025
  2       -0.001   0.001  -0.010  -0.010
  3       -0.000  -0.000  -0.000  -0.000
  4       -0.000  -0.000  -0.000  -0.000
  5       -0.000   0.000  -0.000  -0.000
  6       -0.000   0.000  -0.001  -0.001
  7        0.000  -0.000   0.000   0.000
  8        0.000   0.000   0.000   0.000
  9        0.000   0.000   0.000   0.000
 10       -0.000   0.000   0.000  -0.000
 11        0.000   0.000   0.000   0.000
 12        0.000   0.000   0.000   0.000
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19        0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22        0.000  -0.000   0.000   0.000
 23        0.000   0.000   0.000   0.000
 24        0.000   0.000   0.000   0.000
 25        0.000   0.000   0.000   0.000
 26        0.000   0.000   0.000   0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29        0.000   0.000   0.000   0.000
 30        0.000   0.000   0.000   0.000
 31       -0.002   0.002   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.000
 36        0.000   0.000   0.000   0.000
 37        0.000   0.000   0.000   0.000
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42        0.000  -0.000   0.000   0.000
 43        0.000   0.000   0.000   0.000
 44        0.000   0.000   0.000   0.000
 45        0.000   0.000   0.000   0.000
 46        0.000   0.000   0.000   0.000
 47        0.000   0.000   0.000   0.000
 48        0.000   0.000   0.000   0.000
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51        0.000   0.000   0.000   0.000
 52        0.000   0.000   0.000   0.000
 53        0.000   0.000   0.000   0.000
 54        0.000   0.000   0.000   0.000
 55        0.000   0.000   0.000   0.000
 56        0.000   0.000   0.000   0.000
 57       -0.000  -0.001   0.000  -0.001
 58        0.000   0.001   0.000   0.001
 59       -0.000  -0.000   0.000  -0.000
 60        0.000   0.000   0.000   0.000
 61       -0.000  -0.000   0.000  -0.000
 62        0.000   0.000   0.000   0.000
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000   0.000   0.000   0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000  -0.000   0.000   0.000
 67       -0.000  -0.000   0.000  -0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73       -0.000  -0.000   0.000  -0.000
 74        0.000   0.000   0.000   0.000
 75       -0.001  -0.002   0.000  -0.002
 76        0.000   0.001   0.000   0.001
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80        0.000   0.000   0.000   0.000
 81        0.003   0.048   0.000   0.050
 82        0.000   0.010   0.000   0.010
 83        0.000   0.004   0.000   0.004
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86        0.000   0.001   0.000   0.001
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89        0.000   0.001   0.000   0.001
 90        0.001   0.055   0.000   0.056
 91        0.000   0.008   0.000   0.008
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96        0.002   0.058   0.000   0.060
 97        0.000   0.003   0.000   0.003
 98        0.000   0.004   0.000   0.004
 99        0.001   0.042   0.000   0.042
100        0.000   0.010   0.000   0.010
101        0.000   0.002   0.000   0.002
102        0.000   0.000   0.000   0.000
103        0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105       -0.000   0.003   0.000   0.003
106       -0.000   0.000   0.000  -0.000
107        0.002   0.136   0.000   0.138
108        0.000   0.015   0.000   0.015
109        0.014   1.188   0.000   1.203
------------------------------------------------
tot        0.018   1.592  -0.032   1.578
 

 total amount of memory used by VASP on root node   367530. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      34408. kBytes
   fftplans  :      16844. kBytes
   grid      :      48387. kBytes
   one-center:        342. kBytes
   wavefun   :     237549. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      720.411
                            User time (sec):      717.944
                          System time (sec):        2.467
                         Elapsed time (sec):      721.842
  
                   Maximum memory used (kb):      535008.
                   Average memory used (kb):           0.
  
                          Minor page faults:       302460
                          Major page faults:            9
                 Voluntary context switches:         4553
