 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.09.11  11:44:53
 running on   48 total cores
 distrk:  each k-point on   48 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 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  0.501  0.251  0.750- 110 2.04 101 2.11  86 2.11 105 2.12  96 2.12 114 2.20   3 3.38
   2  0.242  0.516  0.750- 112 1.97 102 2.12  87 2.13  95 2.14 104 2.14 110 2.19
   3  0.258  0.260  0.750- 110 1.90  97 2.11 106 2.11  88 2.13 103 2.13   1 3.38
   4  0.514  0.747  0.250- 111 1.91 108 2.09  93 2.09  89 2.12  98 2.13   5 3.31
   5  0.747  0.514  0.250- 111 1.91  90 2.08  99 2.09  92 2.12 107 2.13   4 3.31
   6  0.762  0.763  0.251- 113 1.90 100 2.14  94 2.15  91 2.15 109 2.15 111 2.27
   7  0.628  0.323  0.559-  37 1.09
   8  0.050  0.622  0.562-  38 1.09
   9  0.322  0.047  0.563-  39 1.09
  10  0.375  0.676  0.063-  40 1.09
  11  0.952  0.369  0.062-  41 1.09
  12  0.674  0.950  0.059-  42 1.09
  13  0.678  0.374  0.438-  43 1.09
  14  0.371  0.948  0.441-  44 1.09
  15  0.948  0.674  0.441-  45 1.09
  16  0.324  0.626  0.942-  46 1.09
  17  0.624  0.049  0.938-  47 1.09
  18  0.051  0.319  0.940-  48 1.09
  19  0.373  0.674  0.436-  49 1.09
  20  0.950  0.369  0.439-  50 1.09
  21  0.673  0.951  0.439-  51 1.09
  22  0.625  0.322  0.941-  52 1.09
  23  0.046  0.625  0.937-  53 1.09
  24  0.322  0.047  0.938-  54 1.09
  25  0.323  0.623  0.558-  55 1.09
  26  0.624  0.050  0.562-  56 1.09
  27  0.052  0.317  0.559-  57 1.09
  28  0.676  0.372  0.063-  58 1.09
  29  0.373  0.947  0.059-  59 1.09
  30  0.947  0.676  0.059-  60 1.09
  31  0.184  0.732  0.732- 112 0.97
  32  0.908  0.837  0.231- 113 0.97
  33  0.709  0.318  0.753-  85 1.10
  34  0.693  0.436  0.705-  85 1.10
  35  0.813  0.355  0.759-  85 1.10
  36  0.685  0.437  0.804-  85 1.10
  37  0.573  0.400  0.532-   7 1.09  43 1.39  62 1.40
  38  0.028  0.567  0.534-   8 1.09  45 1.39  64 1.40
  39  0.399  0.025  0.535-   9 1.09  44 1.39  66 1.40
  40  0.429  0.598  0.036-  10 1.09  46 1.39  68 1.40
  41  0.973  0.425  0.034-  11 1.09  48 1.39  70 1.40
  42  0.598  0.971  0.032-  12 1.09  47 1.39  72 1.40
  43  0.600  0.427  0.464-  13 1.09  37 1.39  74 1.40
  44  0.426  0.971  0.468-  14 1.09  39 1.39  76 1.40
  45  0.971  0.596  0.468-  15 1.09  38 1.39  78 1.40
  46  0.400  0.571  0.969-  16 1.09  40 1.39  80 1.40
  47  0.570  0.026  0.965-  17 1.09  42 1.39  82 1.40
  48  0.028  0.397  0.967-  18 1.09  41 1.39  84 1.40
  49  0.428  0.597  0.464-  19 1.09  55 1.39  74 1.40
  50  0.973  0.423  0.466-  20 1.09  57 1.39  78 1.40
  51  0.596  0.973  0.467-  21 1.09  56 1.39  76 1.40
  52  0.571  0.399  0.969-  22 1.09  58 1.39  80 1.40
  53  0.025  0.570  0.965-  23 1.09  60 1.39  84 1.40
  54  0.399  0.025  0.965-  24 1.09  59 1.39  82 1.40
  55  0.401  0.569  0.531-  25 1.09  49 1.39  62 1.40
  56  0.570  0.027  0.535-  26 1.09  51 1.39  66 1.40
  57  0.029  0.395  0.533-  27 1.09  50 1.39  64 1.40
  58  0.599  0.427  0.036-  28 1.09  52 1.39  68 1.40
  59  0.427  0.970  0.032-  29 1.09  54 1.39  72 1.40
  60  0.970  0.598  0.032-  30 1.09  53 1.39  70 1.40
  61  0.443  0.441  0.637- 104 1.27  86 1.28  62 1.49
  62  0.473  0.471  0.565-  37 1.40  55 1.40  61 1.49
  63  0.118  0.435  0.638-  87 1.27 106 1.28  64 1.49
  64  0.057  0.467  0.567-  57 1.40  38 1.40  63 1.49
  65  0.440  0.115  0.640- 105 1.28  88 1.28  66 1.49
  66  0.471  0.054  0.569-  39 1.40  56 1.40  65 1.49
  67  0.559  0.558  0.140- 107 1.28  89 1.28  68 1.49
  68  0.528  0.527  0.070-  58 1.40  40 1.40  67 1.49
  69  0.884  0.556  0.139- 109 1.27  90 1.29  70 1.49
  70  0.944  0.525  0.067-  41 1.40  60 1.40  69 1.49
  71  0.557  0.883  0.138-  91 1.27 108 1.29  72 1.49
  72  0.526  0.943  0.066-  59 1.40  42 1.40  71 1.49
  73  0.559  0.558  0.359-  92 1.28  98 1.28  74 1.49
  74  0.528  0.526  0.430-  49 1.40  43 1.40  73 1.49
  75  0.554  0.885  0.362- 100 1.27  93 1.29  76 1.49
  76  0.524  0.945  0.434-  44 1.40  51 1.40  75 1.49
  77  0.882  0.556  0.363-  94 1.27  99 1.29  78 1.49
  78  0.944  0.524  0.434-  50 1.40  45 1.40  77 1.49
  79  0.441  0.442  0.864-  95 1.27 101 1.28  80 1.49
  80  0.472  0.471  0.935-  46 1.40  52 1.40  79 1.49
  81  0.440  0.116  0.861-  96 1.28 103 1.28  82 1.49
  82  0.471  0.054  0.931-  54 1.40  47 1.40  81 1.49
  83  0.116  0.439  0.861- 102 1.27  97 1.28  84 1.49
  84  0.054  0.470  0.932-  48 1.40  53 1.40  83 1.49
  85  0.725  0.387  0.755-  34 1.10  36 1.10  35 1.10  33 1.10
  86  0.510  0.349  0.666-  61 1.28   1 2.11
  87  0.145  0.501  0.666-  63 1.27   2 2.13
  88  0.348  0.140  0.669-  65 1.28   3 2.13
  89  0.493  0.650  0.169-  67 1.28   4 2.12
  90  0.861  0.487  0.168-  69 1.29   5 2.08
  91  0.648  0.857  0.165-  71 1.27   6 2.15
  92  0.651  0.492  0.331-  73 1.28   5 2.12
  93  0.486  0.860  0.333-  75 1.29   4 2.09
  94  0.855  0.649  0.336-  77 1.27   6 2.15
  95  0.350  0.508  0.835-  79 1.27   2 2.14
  96  0.506  0.142  0.832-  81 1.28   1 2.12
  97  0.141  0.346  0.832-  83 1.28   3 2.11
  98  0.492  0.651  0.331-  73 1.28   4 2.13
  99  0.859  0.487  0.333-  77 1.29   5 2.09
 100  0.645  0.861  0.333-  75 1.27   6 2.14
 101  0.508  0.350  0.835-  79 1.28   1 2.11
 102  0.142  0.505  0.833-  83 1.27   2 2.12
 103  0.347  0.143  0.833-  81 1.28   3 2.13
 104  0.352  0.508  0.666-  61 1.27   2 2.14
 105  0.507  0.141  0.668-  65 1.28   1 2.12
 106  0.143  0.343  0.667-  63 1.28   3 2.11
 107  0.652  0.492  0.168-  67 1.28   5 2.13
 108  0.488  0.860  0.167-  71 1.29   4 2.09
 109  0.858  0.647  0.167-  69 1.27   6 2.15
 110  0.336  0.338  0.750-   3 1.90   1 2.04   2 2.19
 111  0.670  0.670  0.250-   4 1.91   5 1.91   6 2.27
 112  0.166  0.677  0.747-  31 0.97   2 1.97
 113  0.844  0.837  0.250-  32 0.97   6 1.90
 114  0.678  0.182  0.750-   1 2.20
 

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=    292
   number of dos      NEDOS =    301   number of ions     NIONS =    114
   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  30  49  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 =     466.0000    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 =  0.86E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.62       186.37
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.865979  1.636464 10.203282  0.749920
  Thomas-Fermi vector in A             =   1.984301
 
 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) 
   0.50104831  0.25126141  0.75007617
   0.24220586  0.51598183  0.74992201
   0.25817207  0.26037798  0.75031044
   0.51407827  0.74663200  0.25003957
   0.74700079  0.51357141  0.24995393
   0.76159729  0.76324649  0.25070813
   0.62844475  0.32341955  0.55912386
   0.05005741  0.62190452  0.56210419
   0.32216057  0.04738614  0.56296448
   0.37475453  0.67568591  0.06338703
   0.95170440  0.36929129  0.06151451
   0.67425757  0.94952325  0.05946630
   0.67790033  0.37389057  0.43750046
   0.37102327  0.94847144  0.44110625
   0.94800483  0.67385882  0.44147976
   0.32377420  0.62551550  0.94229763
   0.62448098  0.04946659  0.93797853
   0.05149268  0.31905494  0.94004001
   0.37301323  0.67355125  0.43626501
   0.95013821  0.36890029  0.43897902
   0.67266340  0.95127510  0.43938513
   0.62529415  0.32242108  0.94137767
   0.04639639  0.62545078  0.93710443
   0.32241714  0.04739198  0.93834872
   0.32338584  0.62276782  0.55772155
   0.62415078  0.04962265  0.56163233
   0.05207879  0.31700979  0.55930951
   0.67613679  0.37241885  0.06251569
   0.37251199  0.94704784  0.05946022
   0.94659760  0.67564700  0.05889388
   0.18418836  0.73183798  0.73176652
   0.90751735  0.83650011  0.23088677
   0.70945356  0.31819665  0.75348747
   0.69288110  0.43617617  0.70530212
   0.81302879  0.35524650  0.75870443
   0.68514499  0.43698837  0.80427025
   0.57328234  0.39962474  0.53152954
   0.02765896  0.56740739  0.53445960
   0.39875620  0.02547362  0.53548067
   0.42855557  0.59847127  0.03628115
   0.97304097  0.42452218  0.03379367
   0.59768682  0.97132573  0.03217974
   0.60048335  0.42744901  0.46429195
   0.42562336  0.97113497  0.46804859
   0.97139542  0.59606498  0.46794029
   0.40048626  0.57097102  0.96935986
   0.57019421  0.02640492  0.96510872
   0.02797356  0.39683971  0.96660607
   0.42792441  0.59704075  0.46356814
   0.97254779  0.42348994  0.46643355
   0.59639560  0.97267004  0.46719383
   0.57117953  0.39930961  0.96880126
   0.02518660  0.57024069  0.96504628
   0.39929563  0.02517411  0.96529989
   0.40065435  0.56922528  0.53071954
   0.56960979  0.02685239  0.53469829
   0.02874270  0.39485115  0.53298324
   0.59915830  0.42688002  0.03577117
   0.42687493  0.96997831  0.03232340
   0.97027470  0.59785556  0.03224770
   0.44319240  0.44094852  0.63676222
   0.47329502  0.47055489  0.56498231
   0.11849116  0.43544770  0.63799933
   0.05654282  0.46667433  0.56726811
   0.44023304  0.11495172  0.64018679
   0.47062290  0.05358007  0.56909421
   0.55939204  0.55780079  0.14034855
   0.52798850  0.52657820  0.06979635
   0.88402960  0.55557715  0.13866555
   0.94411772  0.52504739  0.06698509
   0.55656535  0.88302040  0.13782847
   0.52606196  0.94302185  0.06614359
   0.55876287  0.55784560  0.35935045
   0.52799117  0.52628976  0.43006897
   0.55447692  0.88494390  0.36171251
   0.52445628  0.94464914  0.43357586
   0.88201477  0.55594551  0.36271645
   0.94362230  0.52418877  0.43362227
   0.44104279  0.44168481  0.86396584
   0.47175698  0.47134385  0.93539270
   0.43965001  0.11605730  0.86080152
   0.47076760  0.05374542  0.93142611
   0.11580153  0.43880580  0.86089600
   0.05438664  0.46950311  0.93200902
   0.72515655  0.38703081  0.75544121
   0.50994226  0.34937233  0.66581687
   0.14501069  0.50144564  0.66593401
   0.34811254  0.14049493  0.66886682
   0.49311995  0.65030871  0.16875453
   0.86074790  0.48654596  0.16772075
   0.64820175  0.85742057  0.16536809
   0.65098016  0.49168611  0.33088425
   0.48641905  0.86034358  0.33310928
   0.85477642  0.64873107  0.33584981
   0.35008241  0.50814123  0.83534659
   0.50629005  0.14153827  0.83206071
   0.14069264  0.34624720  0.83241046
   0.49247066  0.65051013  0.33141855
   0.85921401  0.48695464  0.33304408
   0.64541866  0.86070546  0.33316122
   0.50756981  0.34999341  0.83476810
   0.14157428  0.50529008  0.83277402
   0.34680080  0.14284805  0.83309449
   0.35240436  0.50766544  0.66569587
   0.50666425  0.14103903  0.66835186
   0.14285234  0.34310130  0.66653184
   0.65184410  0.49168268  0.16821747
   0.48778675  0.85988509  0.16731188
   0.85839840  0.64734862  0.16672620
   0.33577759  0.33778085  0.74983803
   0.66953186  0.66957501  0.24988044
   0.16636125  0.67666336  0.74655933
   0.84352304  0.83675640  0.24950141
   0.67825528  0.18249876  0.75011429
 
 position of ions in cartesian coordinates  (Angst):
   8.88706000  3.06573000 13.57537000
   7.07333000  6.31459000 13.57258000
   5.50838000  3.17761000 13.57961000
  12.52713000  9.15727000  4.52538000
  14.19533000  6.29697000  4.52383000
  16.15197000  9.36116000  4.53748000
  11.19231000  3.95588000 10.11939000
   5.08601000  7.61905000 10.17333000
   4.91666000  0.56809000 10.18890000
  10.04910000  8.29103000  1.14722000
  16.07963000  4.53076000  1.11333000
  16.21324000 11.65187000  1.07626000
  12.24307000  4.57821000  7.91817000
  11.92011000 11.62983000  7.98343000
  18.17389000  8.25956000  7.99019000
   9.00333000  7.65427000 17.05432000
   9.22852000  0.58465000 16.97615000
   2.99621000  3.89320000 17.01346000
  10.02152000  8.25591000  7.89581000
  16.06690000  4.51693000  7.94493000
  16.21521000 11.66428000  7.95228000
  11.15302000  3.93448000 17.03767000
   5.07110000  7.65360000 16.96033000
   4.93248000  0.55918000 16.98285000
   8.96613000  7.62975000 10.09401000
   9.21276000  0.59557000 10.16479000
   2.97787000  3.87721000 10.12275000
  12.19563000  4.56912000  1.13145000
  11.91889000 11.62149000  1.07615000
  18.15410000  8.29066000  1.06590000
   7.76311000  8.96418000 13.24399000
  18.73299000 10.26066000  4.17874000
  12.31023000  3.88713000 13.63711000
  12.90057000  5.33622000 12.76502000
  14.03814000  4.34171000 13.73153000
  12.79981000  5.34382000 14.55621000
  10.94358000  4.89179000  9.61997000
   4.38572000  6.95088000  9.67300000
   5.84789000  0.29982000  9.69148000
  10.26969000  7.34404000  0.65664000
  16.76822000  5.20926000  0.61162000
  15.27982000 11.92010000  0.58241000
  11.52195000  5.23488000  8.40306000
  12.85372000 11.90733000  8.47105000
  17.96111000  7.30418000  8.46909000
   9.70929000  6.98421000 17.54411000
   8.29831000  0.30097000 17.46717000
   3.20882000  4.84720000 17.49427000
  10.26454000  7.31626000  8.38996000
  16.76799000  5.18624000  8.44182000
  15.28501000 11.92619000  8.45558000
  10.92571000  4.87746000 17.53400000
   4.38446000  6.97535000 17.46604000
   5.86734000  0.28586000 17.47063000
   9.68525000  6.97328000  9.60531000
   8.27924000  0.31676000  9.67732000
   3.19176000  4.83317000  9.64628000
  11.48532000  5.23815000  0.64741000
  12.84926000 11.90356000  0.58501000
  17.94368000  7.33658000  0.58364000
   9.39266000  5.39643000 11.52454000
  10.02450000  5.76150000 10.22542000
   4.75177000  5.32889000 11.54693000
   4.09025000  5.71382000 10.26679000
   7.06624000  1.39546000 11.58652000
   7.06460000  0.64396000 10.29984000
  11.84254000  6.84241000  2.54012000
  11.17633000  6.46091000  1.26322000
  16.42838000  6.81516000  2.50966000
  17.06381000  6.44219000  1.21234000
  14.08153000 10.83382000  2.49451000
  14.06734000 11.57192000  1.19711000
  11.84102000  6.83772000  6.50376000
  11.18600000  6.44875000  7.78367000
  14.07265000 10.85207000  6.54651000
  14.06787000 11.58310000  7.84714000
  16.40965000  6.81432000  6.56468000
  17.06263000  6.42288000  7.84798000
   9.37470000  5.40003000 15.63662000
  10.02021000  5.76232000 16.92935000
   7.07286000  1.40375000 15.57935000
   7.07953000  0.63732000 16.85756000
   4.74439000  5.36477000 15.58106000
   4.09131000  5.73981000 16.86811000
  13.01526000  4.73187000 13.67247000
   9.69796000  4.27184000 12.05039000
   5.59108000  6.13820000 12.05251000
   5.94044000  1.70826000 12.10559000
  11.55240000  7.97706000  3.05423000
  15.61555000  5.96726000  3.03552000
  15.20189000 10.51898000  2.99294000
  12.68356000  6.02644000  5.98856000
  12.93466000 10.55084000  6.02883000
  16.67294000  7.95370000  6.07843000
   8.55021000  6.21632000 15.11865000
   8.19507000  1.71716000 15.05918000
   4.44763000  4.22950000 15.06551000
  11.54987000  7.97564000  5.99823000
  15.60202000  5.96832000  6.02765000
  15.19089000 10.55528000  6.02977000
   9.67415000  4.27542000 15.10818000
   5.57471000  6.18139000 15.07209000
   5.94365000  1.73321000 15.07789000
   8.57430000  6.21454000 12.04820000
   8.19158000  1.71495000 12.09627000
   4.45083000  4.19486000 12.06333000
  12.69052000  6.03029000  3.04451000
  12.94547000 10.54918000  3.02812000
  16.70912000  7.94078000  3.01752000
   7.15080000  4.12757000 13.57106000
  14.19054000  8.21157000  4.52250000
   7.12424000  8.28668000 13.51172000
  17.82832000 10.26336000  4.51564000
  10.91694000  2.22182000 13.57606000
 


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


 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 :      7100     7034

 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   314916. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      29275. kBytes
   fftplans  :      14054. kBytes
   grid      :      40120. kBytes
   one-center:        311. kBytes
   wavefun   :     201156. kBytes
 
     INWAV:  cpu time    9.9038: real time    9.9128
 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          832 (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    0.0045: real time    0.0045


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


    POTLOK:  cpu time    0.5994: real time    0.6000
    SETDIJ:  cpu time    0.0313: real time    0.0327
    TRIAL :  cpu time   23.9401: real time   23.9526
    CORREC:  cpu time    6.3375: real time    6.3429
    CHARGE:  cpu time    1.5916: real time    1.5922
    --------------------------------------------
      LOOP:  cpu time   32.5629: real time   32.5833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8223814E+03  (-0.8163638E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3125971 magnetization       0.4323570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.56008976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86305555
  PAW double counting   =     43468.08689135   -43529.36185258
  entropy T*S    EENTRO =        -0.00060265
  eigenvalues    EBANDS =     -6336.68964027
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38142769 eV

  energy without entropy =     -822.38082504  energy(sigma->0) =     -822.38112636


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




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


    POTLOK:  cpu time    0.5966: real time    0.5974
    SETDIJ:  cpu time    0.0285: real time    0.0285
    TRIAL :  cpu time   24.1770: real time   24.1838
    CORREC:  cpu time    6.4002: real time    6.4033
    CHARGE:  cpu time    1.6089: real time    1.6094
    --------------------------------------------
      LOOP:  cpu time   32.8122: real time   32.8231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1611246E-03  (-0.7895786E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3125985 magnetization       0.4323567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.56218325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86278487
  PAW double counting   =     43468.06884060   -43529.34382543
  entropy T*S    EENTRO =        -0.00061771
  eigenvalues    EBANDS =     -6336.68739884
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38158881 eV

  energy without entropy =     -822.38097110  energy(sigma->0) =     -822.38127995


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




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


    POTLOK:  cpu time    0.5980: real time    0.5986
    SETDIJ:  cpu time    0.0286: real time    0.0286
    TRIAL :  cpu time   24.1315: real time   24.1386
    CORREC:  cpu time    6.3787: real time    6.3807
    CHARGE:  cpu time    1.5955: real time    1.5961
    --------------------------------------------
      LOOP:  cpu time   32.7334: real time   32.7430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1556441E-03  (-0.7891575E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126000 magnetization       0.4323560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.56454890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86251282
  PAW double counting   =     43468.05108857   -43529.32609828
  entropy T*S    EENTRO =        -0.00063361
  eigenvalues    EBANDS =     -6336.68487684
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38174445 eV

  energy without entropy =     -822.38111084  energy(sigma->0) =     -822.38142765


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




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


    POTLOK:  cpu time    0.5949: real time    0.5953
    SETDIJ:  cpu time    0.0284: real time    0.0284
    TRIAL :  cpu time   24.1644: real time   24.1714
    CORREC:  cpu time    6.3784: real time    6.3810
    CHARGE:  cpu time    1.6004: real time    1.6009
    --------------------------------------------
      LOOP:  cpu time   32.7671: real time   32.7775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552521E-03  (-0.8101772E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126017 magnetization       0.4323550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.56729096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86222986
  PAW double counting   =     43468.03298066   -43529.30801752
  entropy T*S    EENTRO =        -0.00065093
  eigenvalues    EBANDS =     -6336.68196402
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38189971 eV

  energy without entropy =     -822.38124877  energy(sigma->0) =     -822.38157424


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




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


    POTLOK:  cpu time    0.5967: real time    0.5967
    SETDIJ:  cpu time    0.0283: real time    0.0283
    TRIAL :  cpu time   24.1472: real time   24.1542
    CORREC:  cpu time    6.3992: real time    6.4009
    CHARGE:  cpu time    1.5981: real time    1.5986
    --------------------------------------------
      LOOP:  cpu time   32.7700: real time   32.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589086E-03  (-0.8489769E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126036 magnetization       0.4323536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.57055653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86192670
  PAW double counting   =     43468.01391289   -43529.28898037
  entropy T*S    EENTRO =        -0.00067033
  eigenvalues    EBANDS =     -6336.67850625
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38205861 eV

  energy without entropy =     -822.38138828  energy(sigma->0) =     -822.38172345


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




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


    POTLOK:  cpu time    0.5969: real time    0.5972
    SETDIJ:  cpu time    0.0285: real time    0.0285
    TRIAL :  cpu time   24.1530: real time   24.1593
    CORREC:  cpu time    6.3910: real time    6.3931
    CHARGE:  cpu time    1.6248: real time    1.6251
    --------------------------------------------
      LOOP:  cpu time   32.7948: real time   32.8036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1657762E-03  (-0.9015202E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126059 magnetization       0.4323515

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.57455405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86159368
  PAW double counting   =     43467.99327991   -43529.26838303
  entropy T*S    EENTRO =        -0.00069261
  eigenvalues    EBANDS =     -6336.67428645
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38222439 eV

  energy without entropy =     -822.38153179  energy(sigma->0) =     -822.38187809


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




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


    POTLOK:  cpu time    0.5978: real time    0.5980
    SETDIJ:  cpu time    0.0287: real time    0.0287
    TRIAL :  cpu time   24.1567: real time   24.1635
    CORREC:  cpu time    6.4018: real time    6.4042
    CHARGE:  cpu time    1.6074: real time    1.6079
    --------------------------------------------
      LOOP:  cpu time   32.7928: real time   32.8029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1748549E-03  (-0.9609708E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126087 magnetization       0.4323487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.57957646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86122002
  PAW double counting   =     43467.97043972   -43529.24558545
  entropy T*S    EENTRO =        -0.00071871
  eigenvalues    EBANDS =     -6336.66900035
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38239925 eV

  energy without entropy =     -822.38168054  energy(sigma->0) =     -822.38203989


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




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


    POTLOK:  cpu time    0.5970: real time    0.5973
    SETDIJ:  cpu time    0.0288: real time    0.0287
    TRIAL :  cpu time   24.1421: real time   24.1492
    CORREC:  cpu time    6.4252: real time    6.4271
    CHARGE:  cpu time    1.6132: real time    1.6136
    --------------------------------------------
      LOOP:  cpu time   32.8068: real time   32.8164

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1844632E-03  (-0.1013618E-03)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126122 magnetization       0.4323449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.58604833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86079417
  PAW double counting   =     43467.94471813   -43529.21991611
  entropy T*S    EENTRO =        -0.00074977
  eigenvalues    EBANDS =     -6336.66220875
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38258371 eV

  energy without entropy =     -822.38183394  energy(sigma->0) =     -822.38220882


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




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


    POTLOK:  cpu time    0.5973: real time    0.5975
    SETDIJ:  cpu time    0.0287: real time    0.0287
    TRIAL :  cpu time   24.1505: real time   24.1572
    CORREC:  cpu time    6.3977: real time    6.3993
    CHARGE:  cpu time    1.6008: real time    1.6013
    --------------------------------------------
      LOOP:  cpu time   32.7755: real time   32.7846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1913722E-03  (-0.1031833E-03)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126167 magnetization       0.4323397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.59458199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.86030527
  PAW double counting   =     43467.91549521   -43529.19075856
  entropy T*S    EENTRO =        -0.00078691
  eigenvalues    EBANDS =     -6336.65328112
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38277508 eV

  energy without entropy =     -822.38198818  energy(sigma->0) =     -822.38238163


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




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


    POTLOK:  cpu time    0.6022: real time    0.6022
    SETDIJ:  cpu time    0.0288: real time    0.0288
    TRIAL :  cpu time   24.1389: real time   24.1457
    CORREC:  cpu time    6.4064: real time    6.4081
    CHARGE:  cpu time    1.6152: real time    1.6167
    --------------------------------------------
      LOOP:  cpu time   32.7936: real time   32.8026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1894940E-03  (-0.9658258E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126225 magnetization       0.4323329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.60602508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85974861
  PAW double counting   =     43467.88252274   -43529.15786881
  entropy T*S    EENTRO =        -0.00083048
  eigenvalues    EBANDS =     -6336.64135102
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38296458 eV

  energy without entropy =     -822.38213409  energy(sigma->0) =     -822.38254933


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




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


    POTLOK:  cpu time    0.5966: real time    0.5973
    SETDIJ:  cpu time    0.0285: real time    0.0285
    TRIAL :  cpu time   24.1484: real time   24.1552
    CORREC:  cpu time    6.3935: real time    6.3953
    CHARGE:  cpu time    1.6022: real time    1.6026
    --------------------------------------------
      LOOP:  cpu time   32.7703: real time   32.7795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1689984E-03  (-0.7531766E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126297 magnetization       0.4323242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.62138729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85914119
  PAW double counting   =     43467.84683526   -43529.12228494
  entropy T*S    EENTRO =        -0.00087812
  eigenvalues    EBANDS =     -6336.62540320
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38313357 eV

  energy without entropy =     -822.38225546  energy(sigma->0) =     -822.38269452


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




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


    POTLOK:  cpu time    0.5959: real time    0.5959
    SETDIJ:  cpu time    0.0285: real time    0.0285
    TRIAL :  cpu time   24.1495: real time   24.1604
    CORREC:  cpu time    6.4018: real time    6.4047
    CHARGE:  cpu time    1.6182: real time    1.6191
    --------------------------------------------
      LOOP:  cpu time   32.7944: real time   32.8092

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208137E-03  (-0.4050522E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126375 magnetization       0.4323147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.64131201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85855737
  PAW double counting   =     43467.81285164   -43529.08842365
  entropy T*S    EENTRO =        -0.00092167
  eigenvalues    EBANDS =     -6336.60484551
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38325439 eV

  energy without entropy =     -822.38233272  energy(sigma->0) =     -822.38279355


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




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


    POTLOK:  cpu time    0.5968: real time    0.5970
    SETDIJ:  cpu time    0.0284: real time    0.0284
    TRIAL :  cpu time   24.1556: real time   24.1628
    CORREC:  cpu time    6.3915: real time    6.3932
    CHARGE:  cpu time    1.6190: real time    1.6194
    --------------------------------------------
      LOOP:  cpu time   32.7917: real time   32.8014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5577710E-04  (-0.1032621E-04)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126435 magnetization       0.4323072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.66485521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85817411
  PAW double counting   =     43467.79115268   -43529.06684911
  entropy T*S    EENTRO =        -0.00094636
  eigenvalues    EBANDS =     -6336.58080685
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38331016 eV

  energy without entropy =     -822.38236380  energy(sigma->0) =     -822.38283698


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




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


    POTLOK:  cpu time    0.5977: real time    0.5983
    SETDIJ:  cpu time    0.0286: real time    0.0286
    TRIAL :  cpu time   24.1494: real time   24.1561
    CORREC:  cpu time    6.4047: real time    6.4064
    CHARGE:  cpu time    1.6085: real time    1.6091
    --------------------------------------------
      LOOP:  cpu time   32.7900: real time   32.7990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1200434E-04  (-0.3061537E-05)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126476 magnetization       0.4323023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.68470318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85815345
  PAW double counting   =     43467.79187453   -43529.06765591
  entropy T*S    EENTRO =        -0.00095262
  eigenvalues    EBANDS =     -6336.56084058
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38332217 eV

  energy without entropy =     -822.38236955  energy(sigma->0) =     -822.38284586


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




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


    POTLOK:  cpu time    0.5981: real time    0.5989
    SETDIJ:  cpu time    0.0286: real time    0.0286
    TRIAL :  cpu time   24.1639: real time   24.1707
    CORREC:  cpu time    6.3901: real time    6.3929
    CHARGE:  cpu time    1.6182: real time    1.6186
    --------------------------------------------
      LOOP:  cpu time   32.7999: real time   32.8102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3046684E-05  (-0.5587821E-06)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126492 magnetization       0.4323010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.69987211
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85847099
  PAW double counting   =     43467.81520026   -43529.09103024
  entropy T*S    EENTRO =        -0.00095009
  eigenvalues    EBANDS =     -6336.54593738
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38332522 eV

  energy without entropy =     -822.38237512  energy(sigma->0) =     -822.38285017


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




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


    POTLOK:  cpu time    0.5955: real time    0.5955
    SETDIJ:  cpu time    0.0284: real time    0.0284
    TRIAL :  cpu time   24.1482: real time   24.1551
    CORREC:  cpu time    6.4141: real time    6.4157
    CHARGE:  cpu time    1.5913: real time    1.5917
    --------------------------------------------
      LOOP:  cpu time   32.7780: real time   32.7870

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5598449E-06  (-0.2316758E-05)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126615 magnetization       0.4322932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.70332939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85866756
  PAW double counting   =     43467.83520391   -43529.11105837
  entropy T*S    EENTRO =        -0.00095456
  eigenvalues    EBANDS =     -6336.54265527
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38332578 eV

  energy without entropy =     -822.38237122  energy(sigma->0) =     -822.38284850


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




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


    POTLOK:  cpu time    0.5962: real time    0.5964
    SETDIJ:  cpu time    0.0285: real time    0.0285
    TRIAL :  cpu time   24.1564: real time   24.1630
    CORREC:  cpu time    6.4120: real time    6.4138
    CHARGE:  cpu time    1.6141: real time    1.6146
    --------------------------------------------
      LOOP:  cpu time   32.8077: real time   32.8167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2315930E-05  (-0.1629374E-05)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126729 magnetization       0.4322858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.71788316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85920519
  PAW double counting   =     43467.93006300   -43529.20614341
  entropy T*S    EENTRO =        -0.00096951
  eigenvalues    EBANDS =     -6336.52841104
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38332809 eV

  energy without entropy =     -822.38235859  energy(sigma->0) =     -822.38284334


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




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


    POTLOK:  cpu time    0.5965: real time    0.5970
    SETDIJ:  cpu time    0.0286: real time    0.0286
    TRIAL :  cpu time   24.1605: real time   24.1672
    CORREC:  cpu time    6.3942: real time    6.3968
    CHARGE:  cpu time    1.5949: real time    1.5954
    --------------------------------------------
      LOOP:  cpu time   32.7758: real time   32.7855

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1728113E-05  (-0.6136720E-06)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126794 magnetization       0.4322817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.73188033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85941138
  PAW double counting   =     43467.98265525   -43529.25892781
  entropy T*S    EENTRO =        -0.00097948
  eigenvalues    EBANDS =     -6336.51441469
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38332982 eV

  energy without entropy =     -822.38235034  energy(sigma->0) =     -822.38284008


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




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


    POTLOK:  cpu time    0.5964: real time    0.5966
    SETDIJ:  cpu time    0.0288: real time    0.0288
    TRIAL :  cpu time   24.1493: real time   24.1575
    CORREC:  cpu time    6.4046: real time    6.4063
    CHARGE:  cpu time    1.6228: real time    1.6233
    --------------------------------------------
      LOOP:  cpu time   32.8024: real time   32.8130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6349837E-06  (-0.4217926E-06)
 number of electron     466.0000009 magnetization       2.0000003
 augmentation part       42.3126845 magnetization       0.4322792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       379.16389630
  Ewald energy   TEWEN  =     17804.12480525
  -Hartree energ DENC   =    -42253.74072972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1882.85950073
  PAW double counting   =     43467.98921170   -43529.26555688
  entropy T*S    EENTRO =        -0.00098301
  eigenvalues    EBANDS =     -6336.50557270
  atomic energy  EATOM  =     27762.99209434
  ---------------------------------------------------
  free energy    TOTEN  =      -822.38333045 eV

  energy without entropy =     -822.38234745  energy(sigma->0) =     -822.38283895


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


  average scaling for gradient   0.6154


 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 -53.4244       2 -53.2527       3 -53.3186       4 -53.6014       5 -53.5772
       6 -53.1173       7 -40.2276       8 -40.0696       9 -40.2147      10 -40.2907
      11 -40.1886      12 -40.1132      13 -40.2732      14 -40.2224      15 -40.0658
      16 -40.2280      17 -40.1540      18 -40.1716      19 -40.2916      20 -40.1773
      21 -40.0933      22 -40.2305      23 -40.0842      24 -40.2125      25 -40.2517
      26 -40.1468      27 -40.1598      28 -40.2780      29 -40.2213      30 -40.1228
      31 -41.8786      32 -41.6487      33 -39.1854      34 -39.2534      35 -39.2460
      36 -39.2537      37 -57.1393      38 -56.9898      39 -57.0818      40 -57.1609
      41 -57.0443      42 -57.0369      43 -57.1579      44 -57.0797      45 -56.9878
      46 -57.1375      47 -57.0559      48 -57.0404      49 -57.1616      50 -57.0311
      51 -57.0316      52 -57.1418      53 -57.0090      54 -57.0811      55 -57.1419
      56 -57.0524      57 -57.0268      58 -57.1601      59 -57.0778      60 -57.0182
      61 -59.9515      62 -57.4223      63 -59.8579      64 -57.2908      65 -59.9504
      66 -57.3548      67 -60.0748      68 -57.4488      69 -59.8825      70 -57.3102
      71 -59.8962      72 -57.3377      73 -60.0744      74 -57.4464      75 -59.9164
      76 -57.3395      77 -59.8688      78 -57.2920      79 -59.9636      80 -57.4247
      81 -59.9478      82 -57.3539      83 -59.8751      84 -57.3045      85 -55.6561
      86 -78.5888      87 -78.4160      88 -78.5265      89 -78.6463      90 -78.5048
      91 -78.4010      92 -78.6437      93 -78.5314      94 -78.3812      95 -78.5923
      96 -78.5286      97 -78.4625      98 -78.6431      99 -78.4948     100 -78.4262
     101 -78.6097     102 -78.4212     103 -78.5237     104 -78.5682     105 -78.5340
     106 -78.4500     107 -78.6413     108 -78.5191     109 -78.3914     110 -77.2364
     111 -77.6569     112 -77.3195     113 -76.8635     114 -79.1011
 
 
 
 E-fermi :  -4.1024     XC(G=0):  -4.2444     alpha+bet : -3.0081


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0098      1.00000
      2     -51.9830      1.00000
      3     -51.7867      1.00000
      4     -51.7310      1.00000
      5     -51.6085      1.00000
      6     -51.4841      1.00000
      7     -30.9900      1.00000
      8     -30.7442      1.00000
      9     -30.7031      1.00000
     10     -30.6926      1.00000
     11     -30.6740      1.00000
     12     -30.6486      1.00000
     13     -30.6404      1.00000
     14     -30.5166      1.00000
     15     -30.5062      1.00000
     16     -30.4414      1.00000
     17     -30.4327      1.00000
     18     -30.3937      1.00000
     19     -30.3404      1.00000
     20     -30.3184      1.00000
     21     -30.2351      1.00000
     22     -30.2207      1.00000
     23     -30.1841      1.00000
     24     -30.1490      1.00000
     25     -25.1705      1.00000
     26     -25.1449      1.00000
     27     -25.1000      1.00000
     28     -25.0782      1.00000
     29     -25.0331      1.00000
     30     -24.9956      1.00000
     31     -24.9733      1.00000
     32     -24.9361      1.00000
     33     -24.9317      1.00000
     34     -24.9273      1.00000
     35     -24.8982      1.00000
     36     -24.8872      1.00000
     37     -22.8486      1.00000
     38     -22.8033      1.00000
     39     -22.7896      1.00000
     40     -22.7517      1.00000
     41     -22.7269      1.00000
     42     -22.6941      1.00000
     43     -22.6656      1.00000
     44     -22.6309      1.00000
     45     -22.6009      1.00000
     46     -22.5971      1.00000
     47     -22.5879      1.00000
     48     -22.5891      1.00000
     49     -21.5550      1.00000
     50     -21.0391      1.00000
     51     -20.5445      1.00000
     52     -19.9927      1.00000
     53     -19.7111      1.00000
     54     -19.7054      1.00000
     55     -19.6498      1.00000
     56     -19.6132      1.00000
     57     -19.6122      1.00000
     58     -19.5783      1.00000
     59     -19.5588      1.00000
     60     -17.3676      1.00000
     61     -17.3528      1.00000
     62     -17.2695      1.00000
     63     -17.2549      1.00000
     64     -17.2227      1.00000
     65     -17.2016      1.00000
     66     -16.7990      1.00000
     67     -16.7976      1.00000
     68     -16.7081      1.00000
     69     -16.7074      1.00000
     70     -16.6748      1.00000
     71     -16.6540      1.00000
     72     -14.6095      1.00000
     73     -14.6012      1.00000
     74     -14.5441      1.00000
     75     -14.4813      1.00000
     76     -14.4404      1.00000
     77     -14.4186      1.00000
     78     -14.3814      1.00000
     79     -13.2621      1.00000
     80     -13.2549      1.00000
     81     -13.1708      1.00000
     82     -13.1637      1.00000
     83     -13.1326      1.00000
     84     -13.1124      1.00000
     85     -12.5131      1.00000
     86     -12.3231      1.00000
     87     -12.2611      1.00000
     88     -12.2191      1.00000
     89     -12.1949      1.00000
     90     -12.1362      1.00000
     91     -11.8615      1.00000
     92     -11.8127      1.00000
     93     -11.7506      1.00000
     94     -11.7220      1.00000
     95     -11.6974      1.00000
     96     -11.6704      1.00000
     97     -10.9445      1.00000
     98     -10.7890      1.00000
     99     -10.7395      1.00000
    100     -10.6863      1.00000
    101     -10.6763      1.00000
    102     -10.6207      1.00000
    103     -10.5100      1.00000
    104     -10.4170      1.00000
    105     -10.3430      1.00000
    106     -10.1717      1.00000
    107     -10.1101      1.00000
    108     -10.0993      1.00000
    109     -10.0430      1.00000
    110     -10.0051      1.00000
    111      -9.9794      1.00000
    112      -9.9698      1.00000
    113      -9.9276      1.00000
    114      -9.8821      1.00000
    115      -9.8230      1.00000
    116      -9.7961      1.00000
    117      -9.7495      1.00000
    118      -9.7025      1.00000
    119      -9.6402      1.00000
    120      -9.5199      1.00000
    121      -9.3616      1.00000
    122      -9.2680      1.00000
    123      -9.1784      1.00000
    124      -9.1626      1.00000
    125      -9.1199      1.00000
    126      -9.0506      1.00000
    127      -9.0302      1.00000
    128      -9.0133      1.00000
    129      -9.0098      1.00000
    130      -8.9768      1.00000
    131      -8.9695      1.00000
    132      -8.9590      1.00000
    133      -8.9576      1.00000
    134      -8.9381      1.00000
    135      -8.9210      1.00000
    136      -8.8916      1.00000
    137      -8.8845      1.00000
    138      -8.8730      1.00000
    139      -8.8596      1.00000
    140      -8.8335      1.00000
    141      -8.8104      1.00000
    142      -8.8013      1.00000
    143      -8.7727      1.00000
    144      -8.7453      1.00000
    145      -8.6570      1.00000
    146      -8.5072      1.00000
    147      -8.5036      1.00000
    148      -8.4867      1.00000
    149      -8.4152      1.00000
    150      -8.4115      1.00000
    151      -8.3788      1.00000
    152      -8.3574      1.00000
    153      -7.7725      1.00000
    154      -7.7180      1.00000
    155      -7.6459      1.00000
    156      -7.6128      1.00000
    157      -7.6017      1.00000
    158      -7.5134      1.00000
    159      -7.4624      1.00000
    160      -7.2737      1.00000
    161      -7.2229      1.00000
    162      -7.1773      1.00000
    163      -7.1278      1.00000
    164      -7.1072      1.00000
    165      -7.0472      1.00000
    166      -7.0327      1.00000
    167      -7.0284      1.00000
    168      -6.7173      1.00000
    169      -6.6462      1.00000
    170      -6.6252      1.00000
    171      -6.5345      1.00000
    172      -6.4959      1.00000
    173      -6.4503      1.00000
    174      -6.4438      1.00000
    175      -6.3559      1.00000
    176      -6.3532      1.00000
    177      -6.3192      1.00000
    178      -6.3043      1.00000
    179      -6.2861      1.00000
    180      -6.0961      1.00000
    181      -6.0490      1.00000
    182      -6.0151      1.00000
    183      -5.9705      1.00000
    184      -5.9120      1.00000
    185      -5.9105      1.00000
    186      -5.8990      1.00000
    187      -5.8218      1.00000
    188      -5.7244      1.00000
    189      -5.6659      1.00000
    190      -5.6023      1.00000
    191      -5.5950      1.00000
    192      -5.5853      1.00000
    193      -5.5264      1.00000
    194      -5.4888      1.00000
    195      -5.4753      1.00000
    196      -5.4678      1.00000
    197      -5.4508      1.00000
    198      -5.4377      1.00000
    199      -5.4180      1.00000
    200      -5.4066      1.00000
    201      -5.3400      1.00000
    202      -5.3007      1.00000
    203      -5.1921      1.00000
    204      -5.1407      1.00000
    205      -5.0796      1.00000
    206      -5.0731      1.00000
    207      -5.0029      1.00000
    208      -4.9512      1.00000
    209      -4.9033      1.00000
    210      -4.8907      1.00000
    211      -4.8738      1.00000
    212      -4.8640      1.00000
    213      -4.8570      1.00000
    214      -4.8405      1.00000
    215      -4.7847      1.00000
    216      -4.7514      1.00000
    217      -4.7440      1.00000
    218      -4.7339      1.00000
    219      -4.7244      1.00000
    220      -4.7080      1.00000
    221      -4.6885      1.00000
    222      -4.6803      1.00000
    223      -4.6634      1.00000
    224      -4.6321      1.00000
    225      -4.6222      1.00000
    226      -4.6081      1.00000
    227      -4.5934      1.00000
    228      -4.5735      1.00000
    229      -4.5617      1.00000
    230      -4.5400      1.00000
    231      -4.5204      1.00000
    232      -4.5011      1.00000
    233      -4.2362      1.00000
    234      -4.1806      1.00000
    235      -1.5123      0.00000
    236      -1.0667      0.00000
    237      -0.9956      0.00000
    238      -0.9698      0.00000
    239      -0.8230      0.00000
    240      -0.7474      0.00000
    241      -0.4066      0.00000
    242       0.1438      0.00000
    243       0.3023      0.00000
    244       0.3712      0.00000
    245       0.4029      0.00000
    246       0.4304      0.00000
    247       0.4770      0.00000
    248       0.4922      0.00000
    249       0.5308      0.00000
    250       0.5570      0.00000
    251       0.5743      0.00000
    252       0.6341      0.00000
    253       0.6523      0.00000
    254       0.6710      0.00000
    255       0.6973      0.00000
    256       0.7841      0.00000
    257       0.8263      0.00000
    258       0.9103      0.00000
    259       0.9349      0.00000
    260       1.0245      0.00000
    261       1.0509      0.00000
    262       1.1180      0.00000
    263       1.1223      0.00000
    264       1.2332      0.00000
    265       1.2485      0.00000
    266       1.3107      0.00000
    267       1.3446      0.00000
    268       1.4286      0.00000
    269       1.5372      0.00000
    270       1.6020      0.00000
    271       1.6188      0.00000
    272       1.6472      0.00000
    273       1.6933      0.00000
    274       1.7487      0.00000
    275       1.8834      0.00000
    276       1.8878      0.00000
    277       1.9051      0.00000
    278       2.0701      0.00000
    279       2.1285      0.00000
    280       2.1882      0.00000
    281       2.2188      0.00000
    282       2.2236      0.00000
    283       2.2488      0.00000
    284       2.2812      0.00000
    285       2.3155      0.00000
    286       2.4138      0.00000
    287       2.4932      0.00000
    288       2.5683      0.00000
    289       2.5765      0.00000
    290       2.5930      0.00000
    291       2.6435      0.00000
    292       2.7137      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0098      1.00000
      2     -51.9830      1.00000
      3     -51.7867      1.00000
      4     -51.7310      1.00000
      5     -51.6085      1.00000
      6     -51.4841      1.00000
      7     -30.9900      1.00000
      8     -30.7442      1.00000
      9     -30.7031      1.00000
     10     -30.6926      1.00000
     11     -30.6740      1.00000
     12     -30.6486      1.00000
     13     -30.6404      1.00000
     14     -30.5166      1.00000
     15     -30.5062      1.00000
     16     -30.4414      1.00000
     17     -30.4327      1.00000
     18     -30.3937      1.00000
     19     -30.3404      1.00000
     20     -30.3184      1.00000
     21     -30.2351      1.00000
     22     -30.2207      1.00000
     23     -30.1841      1.00000
     24     -30.1490      1.00000
     25     -25.1705      1.00000
     26     -25.1449      1.00000
     27     -25.1000      1.00000
     28     -25.0781      1.00000
     29     -25.0331      1.00000
     30     -24.9956      1.00000
     31     -24.9733      1.00000
     32     -24.9360      1.00000
     33     -24.9317      1.00000
     34     -24.9274      1.00000
     35     -24.8981      1.00000
     36     -24.8873      1.00000
     37     -22.8486      1.00000
     38     -22.8033      1.00000
     39     -22.7896      1.00000
     40     -22.7517      1.00000
     41     -22.7269      1.00000
     42     -22.6941      1.00000
     43     -22.6656      1.00000
     44     -22.6309      1.00000
     45     -22.6010      1.00000
     46     -22.5971      1.00000
     47     -22.5876      1.00000
     48     -22.5894      1.00000
     49     -21.5550      1.00000
     50     -21.0391      1.00000
     51     -20.5444      1.00000
     52     -19.9927      1.00000
     53     -19.7110      1.00000
     54     -19.7054      1.00000
     55     -19.6499      1.00000
     56     -19.6132      1.00000
     57     -19.6123      1.00000
     58     -19.5783      1.00000
     59     -19.5587      1.00000
     60     -17.3671      1.00000
     61     -17.3527      1.00000
     62     -17.2687      1.00000
     63     -17.2546      1.00000
     64     -17.2239      1.00000
     65     -17.2021      1.00000
     66     -16.7990      1.00000
     67     -16.7976      1.00000
     68     -16.7081      1.00000
     69     -16.7074      1.00000
     70     -16.6749      1.00000
     71     -16.6540      1.00000
     72     -14.6089      1.00000
     73     -14.5944      1.00000
     74     -14.5431      1.00000
     75     -14.4764      1.00000
     76     -14.4366      1.00000
     77     -14.4325      1.00000
     78     -14.3867      1.00000
     79     -13.2623      1.00000
     80     -13.2550      1.00000
     81     -13.1700      1.00000
     82     -13.1637      1.00000
     83     -13.1342      1.00000
     84     -13.1133      1.00000
     85     -12.4671      1.00000
     86     -12.3189      1.00000
     87     -12.2689      1.00000
     88     -12.2506      1.00000
     89     -12.2006      1.00000
     90     -12.1606      1.00000
     91     -11.8426      1.00000
     92     -11.8109      1.00000
     93     -11.7439      1.00000
     94     -11.7190      1.00000
     95     -11.7054      1.00000
     96     -11.6717      1.00000
     97     -10.9088      1.00000
     98     -10.7910      1.00000
     99     -10.7601      1.00000
    100     -10.7533      1.00000
    101     -10.6867      1.00000
    102     -10.6108      1.00000
    103     -10.4328      1.00000
    104     -10.3278      1.00000
    105     -10.3190      1.00000
    106     -10.2590      1.00000
    107     -10.1781      1.00000
    108     -10.1582      1.00000
    109     -10.1238      1.00000
    110      -9.9989      1.00000
    111      -9.9572      1.00000
    112      -9.9139      1.00000
    113      -9.8532      1.00000
    114      -9.8253      1.00000
    115      -9.8074      1.00000
    116      -9.7530      1.00000
    117      -9.7325      1.00000
    118      -9.7006      1.00000
    119      -9.6713      1.00000
    120      -9.6515      1.00000
    121      -9.3585      1.00000
    122      -9.2776      1.00000
    123      -9.1699      1.00000
    124      -9.1450      1.00000
    125      -9.0788      1.00000
    126      -9.0741      1.00000
    127      -9.0538      1.00000
    128      -9.0208      1.00000
    129      -9.0105      1.00000
    130      -9.0059      1.00000
    131      -8.9682      1.00000
    132      -8.9558      1.00000
    133      -8.9360      1.00000
    134      -8.9068      1.00000
    135      -8.9065      1.00000
    136      -8.8803      1.00000
    137      -8.8727      1.00000
    138      -8.8641      1.00000
    139      -8.8439      1.00000
    140      -8.8406      1.00000
    141      -8.8175      1.00000
    142      -8.8110      1.00000
    143      -8.7960      1.00000
    144      -8.7611      1.00000
    145      -8.6599      1.00000
    146      -8.5071      1.00000
    147      -8.5035      1.00000
    148      -8.4866      1.00000
    149      -8.4133      1.00000
    150      -8.4107      1.00000
    151      -8.3814      1.00000
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 k-point     3 :       0.0000    0.5000    0.0000
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      2     -51.9830      1.00000
      3     -51.7867      1.00000
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      5     -51.6085      1.00000
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     10     -30.6926      1.00000
     11     -30.6740      1.00000
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     17     -30.4327      1.00000
     18     -30.3937      1.00000
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     21     -30.2351      1.00000
     22     -30.2207      1.00000
     23     -30.1841      1.00000
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     27     -25.1000      1.00000
     28     -25.0781      1.00000
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     31     -24.9733      1.00000
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     60     -17.3668      1.00000
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     65     -17.2020      1.00000
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 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
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     11     -30.6740      1.00000
     12     -30.6486      1.00000
     13     -30.6404      1.00000
     14     -30.5166      1.00000
     15     -30.5062      1.00000
     16     -30.4414      1.00000
     17     -30.4327      1.00000
     18     -30.3937      1.00000
     19     -30.3404      1.00000
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     22     -30.2207      1.00000
     23     -30.1841      1.00000
     24     -30.1490      1.00000
     25     -25.1705      1.00000
     26     -25.1449      1.00000
     27     -25.1000      1.00000
     28     -25.0781      1.00000
     29     -25.0331      1.00000
     30     -24.9956      1.00000
     31     -24.9733      1.00000
     32     -24.9361      1.00000
     33     -24.9317      1.00000
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     49     -21.5550      1.00000
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    154      -7.7183      1.00000
    155      -7.6456      1.00000
    156      -7.6082      1.00000
    157      -7.6017      1.00000
    158      -7.5158      1.00000
    159      -7.4626      1.00000
    160      -7.2613      1.00000
    161      -7.2033      1.00000
    162      -7.1879      1.00000
    163      -7.1319      1.00000
    164      -7.1234      1.00000
    165      -7.0480      1.00000
    166      -7.0336      1.00000
    167      -7.0285      1.00000
    168      -6.7183      1.00000
    169      -6.6465      1.00000
    170      -6.6243      1.00000
    171      -6.5267      1.00000
    172      -6.5043      1.00000
    173      -6.4472      1.00000
    174      -6.4440      1.00000
    175      -6.3559      1.00000
    176      -6.3535      1.00000
    177      -6.3211      1.00000
    178      -6.3058      1.00000
    179      -6.2889      1.00000
    180      -6.0944      1.00000
    181      -6.0407      1.00000
    182      -6.0166      1.00000
    183      -5.9739      1.00000
    184      -5.9082      1.00000
    185      -5.9083      1.00000
    186      -5.9034      1.00000
    187      -5.8214      1.00000
    188      -5.7238      1.00000
    189      -5.6664      1.00000
    190      -5.6004      1.00000
    191      -5.5943      1.00000
    192      -5.5858      1.00000
    193      -5.5277      1.00000
    194      -5.4886      1.00000
    195      -5.4752      1.00000
    196      -5.4672      1.00000
    197      -5.4474      1.00000
    198      -5.4393      1.00000
    199      -5.4225      1.00000
    200      -5.4112      1.00000
    201      -5.3406      1.00000
    202      -5.3013      1.00000
    203      -5.1912      1.00000
    204      -5.1419      1.00000
    205      -5.0755      1.00000
    206      -5.0705      1.00000
    207      -5.0126      1.00000
    208      -4.9458      1.00000
    209      -4.9010      1.00000
    210      -4.8850      1.00000
    211      -4.8751      1.00000
    212      -4.8643      1.00000
    213      -4.8362      1.00000
    214      -4.8309      1.00000
    215      -4.7840      1.00000
    216      -4.7625      1.00000
    217      -4.7536      1.00000
    218      -4.7410      1.00000
    219      -4.7179      1.00000
    220      -4.6945      1.00000
    221      -4.6926      1.00000
    222      -4.6774      1.00000
    223      -4.6762      1.00000
    224      -4.6298      1.00000
    225      -4.6228      1.00000
    226      -4.6108      1.00000
    227      -4.5977      1.00000
    228      -4.5750      1.00000
    229      -4.5630      1.00000
    230      -4.5398      1.00000
    231      -4.5235      1.00000
    232      -4.5039      1.00000
    233      -4.2363      1.00000
    234      -4.1806      1.00000
    235      -1.3609      0.00000
    236      -1.3036      0.00000
    237      -0.9990      0.00000
    238      -0.9282      0.00000
    239      -0.8682      0.00000
    240      -0.7493      0.00000
    241      -0.1205      0.00000
    242       0.0034      0.00000
    243       0.2767      0.00000
    244       0.3014      0.00000
    245       0.3716      0.00000
    246       0.4183      0.00000
    247       0.4815      0.00000
    248       0.4916      0.00000
    249       0.5252      0.00000
    250       0.5547      0.00000
    251       0.5889      0.00000
    252       0.6139      0.00000
    253       0.6380      0.00000
    254       0.6808      0.00000
    255       0.7079      0.00000
    256       0.8478      0.00000
    257       0.9242      0.00000
    258       0.9750      0.00000
    259       1.0217      0.00000
    260       1.0310      0.00000
    261       1.0458      0.00000
    262       1.0757      0.00000
    263       1.0844      0.00000
    264       1.2408      0.00000
    265       1.2857      0.00000
    266       1.3193      0.00000
    267       1.3678      0.00000
    268       1.3924      0.00000
    269       1.5276      0.00000
    270       1.5506      0.00000
    271       1.5995      0.00000
    272       1.6423      0.00000
    273       1.6817      0.00000
    274       1.7206      0.00000
    275       1.7714      0.00000
    276       1.7955      0.00000
    277       1.8499      0.00000
    278       1.8909      0.00000
    279       1.9479      0.00000
    280       2.0132      0.00000
    281       2.0864      0.00000
    282       2.1822      0.00000
    283       2.2170      0.00000
    284       2.4025      0.00000
    285       2.4824      0.00000
    286       2.5821      0.00000
    287       2.5993      0.00000
    288       2.6124      0.00000
    289       2.6299      0.00000
    290       2.6857      0.00000
    291       2.7087      0.00000
    292       2.7240      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0098      1.00000
      2     -51.9830      1.00000
      3     -51.8037      1.00000
      4     -51.7313      1.00000
      5     -51.6166      1.00000
      6     -51.4851      1.00000
      7     -30.9901      1.00000
      8     -30.7442      1.00000
      9     -30.7031      1.00000
     10     -30.6926      1.00000
     11     -30.6740      1.00000
     12     -30.6532      1.00000
     13     -30.6404      1.00000
     14     -30.5320      1.00000
     15     -30.5162      1.00000
     16     -30.4475      1.00000
     17     -30.4330      1.00000
     18     -30.4021      1.00000
     19     -30.3474      1.00000
     20     -30.3249      1.00000
     21     -30.2429      1.00000
     22     -30.2215      1.00000
     23     -30.1849      1.00000
     24     -30.1498      1.00000
     25     -25.1703      1.00000
     26     -25.1078      1.00000
     27     -25.0998      1.00000
     28     -25.0325      1.00000
     29     -25.0097      1.00000
     30     -24.9826      1.00000
     31     -24.9726      1.00000
     32     -24.9296      1.00000
     33     -24.9301      1.00000
     34     -24.9261      1.00000
     35     -24.8901      1.00000
     36     -24.8857      1.00000
     37     -22.8484      1.00000
     38     -22.7894      1.00000
     39     -22.7525      1.00000
     40     -22.7068      1.00000
     41     -22.6995      1.00000
     42     -22.6930      1.00000
     43     -22.6416      1.00000
     44     -22.6295      1.00000
     45     -22.6004      1.00000
     46     -22.5867      1.00000
     47     -22.5875      1.00000
     48     -22.5729      1.00000
     49     -20.7683      1.00000
     50     -20.5066      1.00000
     51     -19.9910      1.00000
     52     -19.7134      1.00000
     53     -19.7044      1.00000
     54     -19.6743      1.00000
     55     -19.6136      1.00000
     56     -19.6124      1.00000
     57     -19.5785      1.00000
     58     -19.5586      1.00000
     59     -19.0119      1.00000
     60     -17.3652      1.00000
     61     -17.3505      1.00000
     62     -17.2688      1.00000
     63     -17.2542      1.00000
     64     -17.2223      1.00000
     65     -17.2008      1.00000
     66     -16.7986      1.00000
     67     -16.7971      1.00000
     68     -16.7080      1.00000
     69     -16.7072      1.00000
     70     -16.6747      1.00000
     71     -16.6538      1.00000
     72     -14.5990      1.00000
     73     -14.5665      1.00000
     74     -14.5402      1.00000
     75     -14.4800      1.00000
     76     -14.4394      1.00000
     77     -14.4178      1.00000
     78     -14.3802      1.00000
     79     -13.2609      1.00000
     80     -13.2537      1.00000
     81     -13.1705      1.00000
     82     -13.1634      1.00000
     83     -13.1324      1.00000
     84     -13.1120      1.00000
     85     -12.5065      1.00000
     86     -12.3142      1.00000
     87     -12.2561      1.00000
     88     -12.2169      1.00000
     89     -12.1929      1.00000
     90     -12.1338      1.00000
     91     -11.8580      1.00000
     92     -11.8097      1.00000
     93     -11.7497      1.00000
     94     -11.7214      1.00000
     95     -11.6970      1.00000
     96     -11.6698      1.00000
     97     -10.9294      1.00000
     98     -10.7653      1.00000
     99     -10.7281      1.00000
    100     -10.6817      1.00000
    101     -10.6703      1.00000
    102     -10.6172      1.00000
    103     -10.5013      1.00000
    104     -10.4143      1.00000
    105     -10.3356      1.00000
    106     -10.1673      1.00000
    107     -10.1082      1.00000
    108     -10.0965      1.00000
    109     -10.0270      1.00000
    110      -9.9857      1.00000
    111      -9.9716      1.00000
    112      -9.9442      1.00000
    113      -9.9168      1.00000
    114      -9.8639      1.00000
    115      -9.8148      1.00000
    116      -9.7913      1.00000
    117      -9.7413      1.00000
    118      -9.6940      1.00000
    119      -9.6367      1.00000
    120      -9.5102      1.00000
    121      -9.3588      1.00000
    122      -9.2609      1.00000
    123      -9.1738      1.00000
    124      -9.1540      1.00000
    125      -9.1179      1.00000
    126      -9.0445      1.00000
    127      -9.0243      1.00000
    128      -9.0098      1.00000
    129      -9.0060      1.00000
    130      -8.9706      1.00000
    131      -8.9652      1.00000
    132      -8.9559      1.00000
    133      -8.9512      1.00000
    134      -8.9368      1.00000
    135      -8.9198      1.00000
    136      -8.8888      1.00000
    137      -8.8835      1.00000
    138      -8.8717      1.00000
    139      -8.8583      1.00000
    140      -8.8286      1.00000
    141      -8.8076      1.00000
    142      -8.7990      1.00000
    143      -8.7615      1.00000
    144      -8.7432      1.00000
    145      -8.5587      1.00000
    146      -8.5062      1.00000
    147      -8.5025      1.00000
    148      -8.4716      1.00000
    149      -8.4149      1.00000
    150      -8.4112      1.00000
    151      -8.3786      1.00000
    152      -8.3571      1.00000
    153      -7.7250      1.00000
    154      -7.6466      1.00000
    155      -7.5991      1.00000
    156      -7.5978      1.00000
    157      -7.5096      1.00000
    158      -7.4598      1.00000
    159      -7.2795      1.00000
    160      -7.2188      1.00000
    161      -7.1778      1.00000
    162      -7.1279      1.00000
    163      -7.1056      1.00000
    164      -7.0458      1.00000
    165      -7.0196      1.00000
    166      -7.0173      1.00000
    167      -7.0045      1.00000
    168      -6.6436      1.00000
    169      -6.5274      1.00000
    170      -6.4527      1.00000
    171      -6.4431      1.00000
    172      -6.4150      1.00000
    173      -6.3553      1.00000
    174      -6.3527      1.00000
    175      -6.3173      1.00000
    176      -6.2999      1.00000
    177      -6.2781      1.00000
    178      -6.0953      1.00000
    179      -6.0433      1.00000
    180      -5.9840      1.00000
    181      -5.9304      1.00000
    182      -5.9107      1.00000
    183      -5.9050      1.00000
    184      -5.8937      1.00000
    185      -5.7059      1.00000
    186      -5.6649      1.00000
    187      -5.6006      1.00000
    188      -5.5941      1.00000
    189      -5.5710      1.00000
    190      -5.5256      1.00000
    191      -5.5117      1.00000
    192      -5.4803      1.00000
    193      -5.4673      1.00000
    194      -5.4547      1.00000
    195      -5.4479      1.00000
    196      -5.4182      1.00000
    197      -5.3967      1.00000
    198      -5.3445      1.00000
    199      -5.3234      1.00000
    200      -5.1666      1.00000
    201      -5.1375      1.00000
    202      -5.0679      1.00000
    203      -5.0222      1.00000
    204      -4.9555      1.00000
    205      -4.9450      1.00000
    206      -4.9152      1.00000
    207      -4.8987      1.00000
    208      -4.8820      1.00000
    209      -4.8531      1.00000
    210      -4.8405      1.00000
    211      -4.8334      1.00000
    212      -4.8317      1.00000
    213      -4.7585      1.00000
    214      -4.7390      1.00000
    215      -4.7330      1.00000
    216      -4.7287      1.00000
    217      -4.7055      1.00000
    218      -4.6994      1.00000
    219      -4.6744      1.00000
    220      -4.6602      1.00000
    221      -4.6581      1.00000
    222      -4.6217      1.00000
    223      -4.6077      1.00000
    224      -4.6047      1.00000
    225      -4.5904      1.00000
    226      -4.5694      1.00000
    227      -4.5598      1.00000
    228      -4.5240      1.00000
    229      -4.3827      1.00000
    230      -4.2278      1.00000
    231      -4.2210      1.00000
    232      -4.1169      0.96553
    233      -4.0929      0.03127
    234      -3.6695      0.00000
    235      -1.5108      0.00000
    236      -1.0583      0.00000
    237      -0.9943      0.00000
    238      -0.9661      0.00000
    239      -0.8208      0.00000
    240      -0.7462      0.00000
    241      -0.4072      0.00000
    242       0.1485      0.00000
    243       0.3099      0.00000
    244       0.3713      0.00000
    245       0.4089      0.00000
    246       0.4460      0.00000
    247       0.4775      0.00000
    248       0.4923      0.00000
    249       0.5308      0.00000
    250       0.5575      0.00000
    251       0.5990      0.00000
    252       0.6344      0.00000
    253       0.6526      0.00000
    254       0.6858      0.00000
    255       0.7016      0.00000
    256       0.7825      0.00000
    257       0.8361      0.00000
    258       0.9154      0.00000
    259       0.9389      0.00000
    260       1.0303      0.00000
    261       1.0493      0.00000
    262       1.1202      0.00000
    263       1.1254      0.00000
    264       1.2431      0.00000
    265       1.2598      0.00000
    266       1.3175      0.00000
    267       1.3497      0.00000
    268       1.4353      0.00000
    269       1.5533      0.00000
    270       1.6039      0.00000
    271       1.6211      0.00000
    272       1.6484      0.00000
    273       1.6963      0.00000
    274       1.7515      0.00000
    275       1.8866      0.00000
    276       1.8893      0.00000
    277       1.9138      0.00000
    278       2.0834      0.00000
    279       2.1302      0.00000
    280       2.1936      0.00000
    281       2.2236      0.00000
    282       2.2334      0.00000
    283       2.2531      0.00000
    284       2.2847      0.00000
    285       2.3182      0.00000
    286       2.4147      0.00000
    287       2.4997      0.00000
    288       2.5716      0.00000
    289       2.5948      0.00000
    290       2.6028      0.00000
    291       2.6734      0.00000
    292       2.7022      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -52.0098      1.00000
      2     -51.9830      1.00000
      3     -51.8037      1.00000
      4     -51.7313      1.00000
      5     -51.6166      1.00000
      6     -51.4851      1.00000
      7     -30.9900      1.00000
      8     -30.7442      1.00000
      9     -30.7031      1.00000
     10     -30.6926      1.00000
     11     -30.6740      1.00000
     12     -30.6532      1.00000
     13     -30.6404      1.00000
     14     -30.5320      1.00000
     15     -30.5162      1.00000
     16     -30.4475      1.00000
     17     -30.4330      1.00000
     18     -30.4021      1.00000
     19     -30.3474      1.00000
     20     -30.3249      1.00000
     21     -30.2429      1.00000
     22     -30.2215      1.00000
     23     -30.1849      1.00000
     24     -30.1498      1.00000
     25     -25.1703      1.00000
     26     -25.1079      1.00000
     27     -25.0998      1.00000
     28     -25.0324      1.00000
     29     -25.0097      1.00000
     30     -24.9826      1.00000
     31     -24.9726      1.00000
     32     -24.9292      1.00000
     33     -24.9302      1.00000
     34     -24.9263      1.00000
     35     -24.8899      1.00000
     36     -24.8859      1.00000
     37     -22.8484      1.00000
     38     -22.7894      1.00000
     39     -22.7525      1.00000
     40     -22.7068      1.00000
     41     -22.6996      1.00000
     42     -22.6930      1.00000
     43     -22.6416      1.00000
     44     -22.6295      1.00000
     45     -22.6004      1.00000
     46     -22.5867      1.00000
     47     -22.5874      1.00000
     48     -22.5730      1.00000
     49     -20.7683      1.00000
     50     -20.5066      1.00000
     51     -19.9910      1.00000
     52     -19.7134      1.00000
     53     -19.7044      1.00000
     54     -19.6744      1.00000
     55     -19.6136      1.00000
     56     -19.6124      1.00000
     57     -19.5785      1.00000
     58     -19.5586      1.00000
     59     -19.0119      1.00000
     60     -17.3648      1.00000
     61     -17.3504      1.00000
     62     -17.2680      1.00000
     63     -17.2540      1.00000
     64     -17.2236      1.00000
     65     -17.2013      1.00000
     66     -16.7986      1.00000
     67     -16.7971      1.00000
     68     -16.7080      1.00000
     69     -16.7072      1.00000
     70     -16.6748      1.00000
     71     -16.6538      1.00000
     72     -14.5915      1.00000
     73     -14.5665      1.00000
     74     -14.5391      1.00000
     75     -14.4752      1.00000
     76     -14.4355      1.00000
     77     -14.4317      1.00000
     78     -14.3856      1.00000
     79     -13.2611      1.00000
     80     -13.2538      1.00000
     81     -13.1697      1.00000
     82     -13.1634      1.00000
     83     -13.1341      1.00000
     84     -13.1129      1.00000
     85     -12.4594      1.00000
     86     -12.3101      1.00000
     87     -12.2674      1.00000
     88     -12.2463      1.00000
     89     -12.1976      1.00000
     90     -12.1589      1.00000
     91     -11.8392      1.00000
     92     -11.8079      1.00000
     93     -11.7431      1.00000
     94     -11.7183      1.00000
     95     -11.7050      1.00000
     96     -11.6711      1.00000
     97     -10.8900      1.00000
     98     -10.7677      1.00000
     99     -10.7565      1.00000
    100     -10.7447      1.00000
    101     -10.6812      1.00000
    102     -10.6063      1.00000
    103     -10.4252      1.00000
    104     -10.3200      1.00000
    105     -10.3155      1.00000
    106     -10.2525      1.00000
    107     -10.1744      1.00000
    108     -10.1551      1.00000
    109     -10.1143      1.00000
    110      -9.9691      1.00000
    111      -9.9293      1.00000
    112      -9.9070      1.00000
    113      -9.8420      1.00000
    114      -9.8173      1.00000
    115      -9.8021      1.00000
    116      -9.7474      1.00000
    117      -9.7264      1.00000
    118      -9.6908      1.00000
    119      -9.6608      1.00000
    120      -9.6455      1.00000
    121      -9.3559      1.00000
    122      -9.2700      1.00000
    123      -9.1653      1.00000
    124      -9.1395      1.00000
    125      -9.0725      1.00000
    126      -9.0669      1.00000
    127      -9.0498      1.00000
    128      -9.0188      1.00000
    129      -9.0077      1.00000
    130      -9.0038      1.00000
    131      -8.9650      1.00000
    132      -8.9483      1.00000
    133      -8.9315      1.00000
    134      -8.9044      1.00000
    135      -8.9013      1.00000
    136      -8.8784      1.00000
    137      -8.8718      1.00000
    138      -8.8626      1.00000
    139      -8.8388      1.00000
    140      -8.8340      1.00000
    141      -8.8155      1.00000
    142      -8.8069      1.00000
    143      -8.7930      1.00000
    144      -8.7589      1.00000
    145      -8.5595      1.00000
    146      -8.5060      1.00000
    147      -8.5025      1.00000
    148      -8.4714      1.00000
    149      -8.4130      1.00000
    150      -8.4104      1.00000
    151      -8.3812      1.00000
    152      -8.3588      1.00000
    153      -7.7252      1.00000
    154      -7.6466      1.00000
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    158      -7.4627      1.00000
    159      -7.2743      1.00000
    160      -7.2080      1.00000
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    162      -7.1367      1.00000
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    168      -6.6414      1.00000
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    171      -6.4433      1.00000
    172      -6.4215      1.00000
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    188      -5.5957      1.00000
    189      -5.5717      1.00000
    190      -5.5251      1.00000
    191      -5.5089      1.00000
    192      -5.4769      1.00000
    193      -5.4717      1.00000
    194      -5.4586      1.00000
    195      -5.4439      1.00000
    196      -5.4233      1.00000
    197      -5.3984      1.00000
    198      -5.3554      1.00000
    199      -5.3117      1.00000
    200      -5.1654      1.00000
    201      -5.1399      1.00000
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    203      -5.0333      1.00000
    204      -4.9513      1.00000
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    207      -4.8919      1.00000
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    232      -4.1177      0.97268
    233      -4.0927      0.03019
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    248       0.4828      0.00000
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    250       0.5798      0.00000
    251       0.5881      0.00000
    252       0.6152      0.00000
    253       0.6622      0.00000
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    255       0.7011      0.00000
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    257       0.8830      0.00000
    258       0.9462      0.00000
    259       1.0036      0.00000
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    268       1.5011      0.00000
    269       1.5355      0.00000
    270       1.5526      0.00000
    271       1.6337      0.00000
    272       1.6567      0.00000
    273       1.6680      0.00000
    274       1.7164      0.00000
    275       1.7536      0.00000
    276       1.7860      0.00000
    277       1.8014      0.00000
    278       1.9164      0.00000
    279       2.0217      0.00000
    280       2.1095      0.00000
    281       2.1615      0.00000
    282       2.1790      0.00000
    283       2.2172      0.00000
    284       2.3852      0.00000
    285       2.4391      0.00000
    286       2.5262      0.00000
    287       2.6035      0.00000
    288       2.6213      0.00000
    289       2.6327      0.00000
    290       2.6898      0.00000
    291       2.7089      0.00000
    292       2.7267      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -52.0098      1.00000
      2     -51.9830      1.00000
      3     -51.8037      1.00000
      4     -51.7313      1.00000
      5     -51.6166      1.00000
      6     -51.4851      1.00000
      7     -30.9900      1.00000
      8     -30.7442      1.00000
      9     -30.7031      1.00000
     10     -30.6926      1.00000
     11     -30.6740      1.00000
     12     -30.6532      1.00000
     13     -30.6404      1.00000
     14     -30.5320      1.00000
     15     -30.5162      1.00000
     16     -30.4475      1.00000
     17     -30.4330      1.00000
     18     -30.4021      1.00000
     19     -30.3474      1.00000
     20     -30.3249      1.00000
     21     -30.2429      1.00000
     22     -30.2215      1.00000
     23     -30.1849      1.00000
     24     -30.1498      1.00000
     25     -25.1703      1.00000
     26     -25.1079      1.00000
     27     -25.0998      1.00000
     28     -25.0324      1.00000
     29     -25.0097      1.00000
     30     -24.9826      1.00000
     31     -24.9726      1.00000
     32     -24.9293      1.00000
     33     -24.9302      1.00000
     34     -24.9263      1.00000
     35     -24.8899      1.00000
     36     -24.8858      1.00000
     37     -22.8484      1.00000
     38     -22.7894      1.00000
     39     -22.7525      1.00000
     40     -22.7068      1.00000
     41     -22.6996      1.00000
     42     -22.6930      1.00000
     43     -22.6416      1.00000
     44     -22.6295      1.00000
     45     -22.6004      1.00000
     46     -22.5867      1.00000
     47     -22.5875      1.00000
     48     -22.5730      1.00000
     49     -20.7683      1.00000
     50     -20.5066      1.00000
     51     -19.9910      1.00000
     52     -19.7133      1.00000
     53     -19.7044      1.00000
     54     -19.6745      1.00000
     55     -19.6136      1.00000
     56     -19.6124      1.00000
     57     -19.5785      1.00000
     58     -19.5586      1.00000
     59     -19.0119      1.00000
     60     -17.3645      1.00000
     61     -17.3503      1.00000
     62     -17.2688      1.00000
     63     -17.2542      1.00000
     64     -17.2232      1.00000
     65     -17.2011      1.00000
     66     -16.7986      1.00000
     67     -16.7971      1.00000
     68     -16.7080      1.00000
     69     -16.7072      1.00000
     70     -16.6748      1.00000
     71     -16.6538      1.00000
     72     -14.5878      1.00000
     73     -14.5663      1.00000
     74     -14.5379      1.00000
     75     -14.4853      1.00000
     76     -14.4383      1.00000
     77     -14.4255      1.00000
     78     -14.3839      1.00000
     79     -13.2609      1.00000
     80     -13.2538      1.00000
     81     -13.1708      1.00000
     82     -13.1637      1.00000
     83     -13.1335      1.00000
     84     -13.1125      1.00000
     85     -12.4446      1.00000
     86     -12.3186      1.00000
     87     -12.3059      1.00000
     88     -12.2105      1.00000
     89     -12.2089      1.00000
     90     -12.1505      1.00000
     91     -11.8374      1.00000
     92     -11.8073      1.00000
     93     -11.7474      1.00000
     94     -11.7190      1.00000
     95     -11.7031      1.00000
     96     -11.6709      1.00000
     97     -10.8821      1.00000
     98     -10.7937      1.00000
     99     -10.7664      1.00000
    100     -10.7141      1.00000
    101     -10.6803      1.00000
    102     -10.6092      1.00000
    103     -10.4260      1.00000
    104     -10.3140      1.00000
    105     -10.3012      1.00000
    106     -10.2765      1.00000
    107     -10.2100      1.00000
    108     -10.1220      1.00000
    109     -10.1082      1.00000
    110      -9.9637      1.00000
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    112      -9.8790      1.00000
    113      -9.8528      1.00000
    114      -9.8309      1.00000
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    116      -9.7504      1.00000
    117      -9.7372      1.00000
    118      -9.7238      1.00000
    119      -9.6387      1.00000
    120      -9.6217      1.00000
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    123      -9.1615      1.00000
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    127      -9.0664      1.00000
    128      -9.0037      1.00000
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    150      -8.4109      1.00000
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    224      -4.6074      1.00000
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    228      -4.5323      1.00000
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    230      -4.2274      1.00000
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    232      -4.1178      0.97329
    233      -4.0927      0.02954
    234      -3.6699      0.00000
    235      -1.4009      0.00000
    236      -1.2332      0.00000
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    239      -0.8352      0.00000
    240      -0.7644      0.00000
    241      -0.1513      0.00000
    242       0.0635      0.00000
    243       0.1866      0.00000
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    246       0.4337      0.00000
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    248       0.4843      0.00000
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    250       0.5749      0.00000
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    259       0.9999      0.00000
    260       1.0677      0.00000
    261       1.0795      0.00000
    262       1.0979      0.00000
    263       1.1136      0.00000
    264       1.2035      0.00000
    265       1.2192      0.00000
    266       1.3132      0.00000
    267       1.3791      0.00000
    268       1.4491      0.00000
    269       1.5386      0.00000
    270       1.5936      0.00000
    271       1.6162      0.00000
    272       1.6525      0.00000
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    276       1.7844      0.00000
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    280       2.1034      0.00000
    281       2.1471      0.00000
    282       2.2095      0.00000
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    284       2.3501      0.00000
    285       2.4820      0.00000
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    288       2.6058      0.00000
    289       2.6241      0.00000
    290       2.6859      0.00000
    291       2.7086      0.00000
    292       2.7414      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -52.0098      1.00000
      2     -51.9830      1.00000
      3     -51.8037      1.00000
      4     -51.7313      1.00000
      5     -51.6166      1.00000
      6     -51.4851      1.00000
      7     -30.9900      1.00000
      8     -30.7442      1.00000
      9     -30.7031      1.00000
     10     -30.6926      1.00000
     11     -30.6740      1.00000
     12     -30.6532      1.00000
     13     -30.6404      1.00000
     14     -30.5320      1.00000
     15     -30.5162      1.00000
     16     -30.4475      1.00000
     17     -30.4330      1.00000
     18     -30.4021      1.00000
     19     -30.3474      1.00000
     20     -30.3249      1.00000
     21     -30.2429      1.00000
     22     -30.2215      1.00000
     23     -30.1849      1.00000
     24     -30.1498      1.00000
     25     -25.1703      1.00000
     26     -25.1079      1.00000
     27     -25.0998      1.00000
     28     -25.0324      1.00000
     29     -25.0097      1.00000
     30     -24.9826      1.00000
     31     -24.9726      1.00000
     32     -24.9296      1.00000
     33     -24.9301      1.00000
     34     -24.9261      1.00000
     35     -24.8901      1.00000
     36     -24.8857      1.00000
     37     -22.8484      1.00000
     38     -22.7894      1.00000
     39     -22.7525      1.00000
     40     -22.7068      1.00000
     41     -22.6995      1.00000
     42     -22.6930      1.00000
     43     -22.6416      1.00000
     44     -22.6295      1.00000
     45     -22.6004      1.00000
     46     -22.5867      1.00000
     47     -22.5875      1.00000
     48     -22.5730      1.00000
     49     -20.7683      1.00000
     50     -20.5066      1.00000
     51     -19.9910      1.00000
     52     -19.7132      1.00000
     53     -19.7044      1.00000
     54     -19.6746      1.00000
     55     -19.6136      1.00000
     56     -19.6124      1.00000
     57     -19.5785      1.00000
     58     -19.5586      1.00000
     59     -19.0119      1.00000
     60     -17.3641      1.00000
     61     -17.3501      1.00000
     62     -17.2698      1.00000
     63     -17.2545      1.00000
     64     -17.2226      1.00000
     65     -17.2010      1.00000
     66     -16.7986      1.00000
     67     -16.7971      1.00000
     68     -16.7080      1.00000
     69     -16.7073      1.00000
     70     -16.6748      1.00000
     71     -16.6538      1.00000
     72     -14.5825      1.00000
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     78     -14.3826      1.00000
     79     -13.2609      1.00000
     80     -13.2539      1.00000
     81     -13.1716      1.00000
     82     -13.1636      1.00000
     83     -13.1330      1.00000
     84     -13.1124      1.00000
     85     -12.4037      1.00000
     86     -12.3760      1.00000
     87     -12.2981      1.00000
     88     -12.2198      1.00000
     89     -12.1944      1.00000
     90     -12.1494      1.00000
     91     -11.8301      1.00000
     92     -11.8044      1.00000
     93     -11.7580      1.00000
     94     -11.7218      1.00000
     95     -11.6983      1.00000
     96     -11.6699      1.00000
     97     -10.8650      1.00000
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    105     -10.3002      1.00000
    106     -10.2949      1.00000
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    155      -7.5989      1.00000
    156      -7.5933      1.00000
    157      -7.5122      1.00000
    158      -7.4601      1.00000
    159      -7.2684      1.00000
    160      -7.1986      1.00000
    161      -7.1871      1.00000
    162      -7.1315      1.00000
    163      -7.1225      1.00000
    164      -7.0472      1.00000
    165      -7.0199      1.00000
    166      -7.0173      1.00000
    167      -7.0052      1.00000
    168      -6.6439      1.00000
    169      -6.5247      1.00000
    170      -6.4490      1.00000
    171      -6.4435      1.00000
    172      -6.4191      1.00000
    173      -6.3555      1.00000
    174      -6.3531      1.00000
    175      -6.3189      1.00000
    176      -6.3015      1.00000
    177      -6.2807      1.00000
    178      -6.0940      1.00000
    179      -6.0375      1.00000
    180      -5.9836      1.00000
    181      -5.9310      1.00000
    182      -5.9079      1.00000
    183      -5.9028      1.00000
    184      -5.8968      1.00000
    185      -5.7056      1.00000
    186      -5.6652      1.00000
    187      -5.5994      1.00000
    188      -5.5948      1.00000
    189      -5.5710      1.00000
    190      -5.5256      1.00000
    191      -5.5129      1.00000
    192      -5.4789      1.00000
    193      -5.4681      1.00000
    194      -5.4550      1.00000
    195      -5.4445      1.00000
    196      -5.4222      1.00000
    197      -5.4016      1.00000
    198      -5.3477      1.00000
    199      -5.3225      1.00000
    200      -5.1642      1.00000
    201      -5.1404      1.00000
    202      -5.0548      1.00000
    203      -5.0358      1.00000
    204      -4.9593      1.00000
    205      -4.9390      1.00000
    206      -4.9039      1.00000
    207      -4.8951      1.00000
    208      -4.8687      1.00000
    209      -4.8597      1.00000
    210      -4.8460      1.00000
    211      -4.8351      1.00000
    212      -4.8098      1.00000
    213      -4.7643      1.00000
    214      -4.7580      1.00000
    215      -4.7352      1.00000
    216      -4.7253      1.00000
    217      -4.6934      1.00000
    218      -4.6914      1.00000
    219      -4.6764      1.00000
    220      -4.6711      1.00000
    221      -4.6615      1.00000
    222      -4.6228      1.00000
    223      -4.6106      1.00000
    224      -4.6032      1.00000
    225      -4.5931      1.00000
    226      -4.5714      1.00000
    227      -4.5620      1.00000
    228      -4.5265      1.00000
    229      -4.3838      1.00000
    230      -4.2280      1.00000
    231      -4.2210      1.00000
    232      -4.1169      0.96526
    233      -4.0930      0.03225
    234      -3.6696      0.00000
    235      -1.3583      0.00000
    236      -1.2992      0.00000
    237      -0.9971      0.00000
    238      -0.9234      0.00000
    239      -0.8671      0.00000
    240      -0.7482      0.00000
    241      -0.1175      0.00000
    242       0.0117      0.00000
    243       0.2771      0.00000
    244       0.3068      0.00000
    245       0.3716      0.00000
    246       0.4183      0.00000
    247       0.4919      0.00000
    248       0.4971      0.00000
    249       0.5268      0.00000
    250       0.5551      0.00000
    251       0.6059      0.00000
    252       0.6224      0.00000
    253       0.6391      0.00000
    254       0.6982      0.00000
    255       0.7128      0.00000
    256       0.8540      0.00000
    257       0.9319      0.00000
    258       0.9764      0.00000
    259       1.0215      0.00000
    260       1.0362      0.00000
    261       1.0456      0.00000
    262       1.0768      0.00000
    263       1.0851      0.00000
    264       1.2495      0.00000
    265       1.2998      0.00000
    266       1.3252      0.00000
    267       1.3737      0.00000
    268       1.3935      0.00000
    269       1.5449      0.00000
    270       1.5548      0.00000
    271       1.6034      0.00000
    272       1.6450      0.00000
    273       1.6855      0.00000
    274       1.7236      0.00000
    275       1.7751      0.00000
    276       1.8015      0.00000
    277       1.8549      0.00000
    278       1.8973      0.00000
    279       1.9491      0.00000
    280       2.0302      0.00000
    281       2.0927      0.00000
    282       2.1861      0.00000
    283       2.2187      0.00000
    284       2.4061      0.00000
    285       2.4848      0.00000
    286       2.5833      0.00000
    287       2.6024      0.00000
    288       2.6197      0.00000
    289       2.6269      0.00000
    290       2.6933      0.00000
    291       2.7214      0.00000
    292       2.7597      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
-19.915   9.507   0.005  -0.000  -0.003  -0.003   0.000   0.002
  9.507   1.743  -0.002   0.000   0.001  -0.002  -0.000   0.003
  0.005  -0.002 -29.330   0.000  -0.008   9.305  -0.000   0.006
 -0.000   0.000   0.000 -29.336  -0.000  -0.000   9.310   0.000
 -0.003   0.001  -0.008  -0.000 -29.305   0.006   0.000   9.288
 -0.003  -0.002   9.305  -0.000   0.006   3.624   0.000  -0.003
  0.000  -0.000  -0.000   9.310   0.000   0.000   3.623  -0.000
  0.002   0.003   0.006   0.000   9.288  -0.003  -0.000   3.631
 -0.006   0.002  -0.004   0.000   0.005   0.001   0.000  -0.002
  0.000  -0.000  -0.000   0.004   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  -0.003  -0.000   0.000   0.000   0.000
  0.010  -0.003  -0.003  -0.000  -0.003   0.000   0.000  -0.000
 -0.008   0.003  -0.005  -0.000   0.007   0.001   0.000  -0.002
  0.000  -0.000  -0.000   0.005  -0.000   0.000  -0.001   0.000
 -0.010   0.004  -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
  0.012  -0.004  -0.004  -0.000  -0.003   0.000   0.000  -0.000
 pseudopotential strength for first ion, spin component:           2
-19.909   9.510   0.004   0.000  -0.003  -0.003  -0.000   0.001
  9.510   1.743  -0.001  -0.000   0.000  -0.003  -0.000   0.003
  0.004  -0.001 -29.336   0.000  -0.006   9.309  -0.000   0.004
  0.000  -0.000   0.000 -29.343  -0.000  -0.000   9.315   0.000
 -0.003   0.000  -0.006  -0.000 -29.315   0.004   0.000   9.294
 -0.003  -0.003   9.309  -0.000   0.004   3.622   0.000  -0.002
 -0.000  -0.000  -0.000   9.315   0.000   0.000   3.621  -0.000
  0.001   0.003   0.004   0.000   9.294  -0.002  -0.000   3.628
 -0.004   0.002  -0.003   0.000   0.003   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.004   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   0.000  -0.000
  0.008  -0.003  -0.005   0.000  -0.001   0.002  -0.000  -0.002
 -0.006   0.002  -0.004   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
 -0.010   0.004  -0.003  -0.000  -0.000   0.000   0.000   0.001
 -0.000   0.000   0.000  -0.005   0.000   0.000   0.000  -0.000
  0.011  -0.004  -0.007   0.000  -0.000   0.002  -0.000  -0.002
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.089  -0.001  -0.000   0.001  -0.001  -0.000   0.001  -0.008   0.000  -0.006   0.000   0.006   0.007  -0.000   0.005
 -0.089   1.116  -0.009  -0.000   0.008   0.038  -0.000  -0.043  -0.012   0.003  -0.124  -0.003   0.109  -0.010  -0.002   0.049
 -0.001  -0.009   1.984  -0.000  -0.000  -0.068  -0.000  -0.001   0.020  -0.000   0.008   0.000   0.018  -0.011   0.000  -0.005
 -0.000  -0.000  -0.000   1.984   0.000  -0.000  -0.069   0.000   0.000  -0.015  -0.001   0.016   0.000  -0.000   0.009   0.000
  0.001   0.008  -0.000   0.000   1.984  -0.001   0.000  -0.068  -0.014   0.000  -0.005  -0.000   0.004   0.007  -0.000   0.002
 -0.001   0.038  -0.068  -0.000  -0.001   0.134   0.000  -0.003  -0.132   0.001  -0.036  -0.002  -0.002   0.080  -0.001   0.024
 -0.000  -0.000  -0.000  -0.069   0.000   0.000   0.129  -0.000  -0.002   0.045   0.004  -0.013  -0.002   0.001  -0.023  -0.003
  0.001  -0.043  -0.001   0.000  -0.068  -0.003  -0.000   0.149   0.132  -0.001   0.090  -0.003  -0.022  -0.088   0.001  -0.059
 -0.008  -0.012   0.020   0.000  -0.014  -0.132  -0.002   0.132   4.536  -0.001   2.089  -0.014  -1.905  -2.805  -0.000  -1.341
  0.000   0.003  -0.000  -0.015   0.000   0.001   0.045  -0.001  -0.001   5.604   0.015   2.381  -0.024  -0.000  -3.560  -0.010
 -0.006  -0.124   0.008  -0.001  -0.005  -0.036   0.004   0.090   2.089   0.015   2.823  -0.006  -1.370  -1.341  -0.010  -1.745
  0.000  -0.003   0.000   0.016  -0.000  -0.002  -0.013  -0.003  -0.014   2.381  -0.006   2.977   0.001   0.010  -1.568   0.003
  0.006   0.109   0.018   0.000   0.004  -0.002  -0.002  -0.022  -1.905  -0.024  -1.370   0.001   2.713   1.202   0.015   0.872
  0.007  -0.010  -0.011  -0.000   0.007   0.080   0.001  -0.088  -2.805  -0.000  -1.341   0.010   1.202   1.750   0.001   0.867
 -0.000  -0.002   0.000   0.009  -0.000  -0.001  -0.023   0.001  -0.000  -3.560  -0.010  -1.568   0.015   0.001   2.279   0.007
  0.005   0.049  -0.005   0.000   0.002   0.024  -0.003  -0.059  -1.341  -0.010  -1.745   0.003   0.872   0.867   0.007   1.088
 -0.000   0.002  -0.000  -0.011   0.000   0.001  -0.001   0.002   0.010  -1.568   0.003  -1.834   0.000  -0.007   1.036  -0.002
 -0.006  -0.056  -0.012  -0.000  -0.002  -0.009   0.002   0.013   1.202   0.015   0.872   0.000  -1.657  -0.765  -0.010  -0.560
 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   0.001  -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   0.014  -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  -0.001  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.003  -0.000   0.002   0.000  -0.004  -0.003   0.000  -0.002
  0.000   0.002  -0.000  -0.000  -0.000  -0.000   0.000   0.002  -0.000   0.000  -0.003   0.000   0.009  -0.001  -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  -0.000  -0.005  -0.004  -0.000  -0.002
  0.001   0.014  -0.002   0.000   0.003  -0.000  -0.000   0.009  -0.010   0.001  -0.016  -0.002   0.041  -0.001  -0.001   0.007
 -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.001  -0.012  -0.000   0.011   0.001  -0.001   0.003   0.000
  0.001   0.012  -0.001  -0.000   0.002  -0.003   0.000   0.006  -0.016  -0.000  -0.015   0.000   0.016   0.007   0.000   0.006
  0.000   0.000  -0.000  -0.001   0.000   0.000   0.002  -0.000  -0.002   0.011   0.000  -0.016  -0.001   0.001  -0.002  -0.000
 -0.001  -0.016   0.001  -0.000  -0.004   0.009  -0.000  -0.005   0.041   0.001   0.016  -0.001   0.006  -0.023  -0.001  -0.005
 -0.000  -0.006   0.002  -0.000  -0.003  -0.001   0.000  -0.004  -0.001  -0.001   0.007   0.001  -0.023   0.004   0.000  -0.003
  0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.001   0.003   0.000  -0.002  -0.001   0.000   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  -0.000  -0.005  -0.003  -0.000  -0.002
 -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.002   0.000   0.001  -0.002  -0.000   0.001   0.001  -0.000  -0.001   0.000
  0.001   0.007  -0.001   0.000   0.003  -0.004   0.000   0.001  -0.023  -0.001  -0.005   0.001  -0.013   0.013   0.000   0.001


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.199   6.243   0.962   9.404
  2        2.189   6.234   0.954   9.377
  3        2.214   6.233   1.077   9.524
  4        2.212   6.235   1.060   9.507
  5        2.213   6.236   1.061   9.510
  6        2.186   6.229   0.982   9.397
  7        0.640   0.047   0.000   0.687
  8        0.640   0.047   0.000   0.687
  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   0.123   0.000   0.745
 32        0.624   0.125   0.000   0.749
 33        0.630   0.044   0.000   0.674
 34        0.640   0.043   0.000   0.684
 35        0.640   0.043   0.000   0.684
 36        0.640   0.043   0.000   0.684
 37        0.872   1.769   0.000   2.641
 38        0.872   1.769   0.000   2.641
 39        0.872   1.770   0.000   2.642
 40        0.872   1.770   0.000   2.641
 41        0.872   1.770   0.000   2.642
 42        0.872   1.769   0.000   2.641
 43        0.872   1.769   0.000   2.641
 44        0.872   1.770   0.000   2.642
 45        0.872   1.769   0.000   2.641
 46        0.872   1.770   0.000   2.642
 47        0.872   1.769   0.000   2.641
 48        0.872   1.770   0.000   2.642
 49        0.872   1.770   0.000   2.642
 50        0.872   1.770   0.000   2.641
 51        0.872   1.769   0.000   2.641
 52        0.872   1.769   0.000   2.641
 53        0.872   1.769   0.000   2.641
 54        0.872   1.770   0.000   2.641
 55        0.872   1.770   0.000   2.643
 56        0.872   1.769   0.000   2.641
 57        0.872   1.770   0.000   2.642
 58        0.872   1.769   0.000   2.641
 59        0.872   1.770   0.000   2.642
 60        0.872   1.769   0.000   2.641
 61        0.865   1.698   0.000   2.563
 62        0.868   1.774   0.000   2.643
 63        0.863   1.693   0.000   2.556
 64        0.868   1.773   0.000   2.641
 65        0.863   1.691   0.000   2.554
 66        0.868   1.774   0.000   2.642
 67        0.862   1.688   0.000   2.551
 68        0.868   1.774   0.000   2.642
 69        0.863   1.692   0.000   2.555
 70        0.868   1.773   0.000   2.641
 71        0.863   1.692   0.000   2.554
 72        0.868   1.772   0.000   2.640
 73        0.862   1.689   0.000   2.551
 74        0.868   1.775   0.000   2.642
 75        0.863   1.692   0.000   2.554
 76        0.868   1.773   0.000   2.641
 77        0.863   1.692   0.000   2.554
 78        0.868   1.773   0.000   2.641
 79        0.865   1.698   0.000   2.563
 80        0.868   1.775   0.000   2.643
 81        0.863   1.691   0.000   2.554
 82        0.868   1.774   0.000   2.642
 83        0.863   1.693   0.000   2.556
 84        0.868   1.774   0.000   2.642
 85        0.842   1.801   0.000   2.643
 86        1.572   3.582   0.000   5.154
 87        1.571   3.592   0.000   5.163
 88        1.570   3.588   0.000   5.159
 89        1.569   3.592   0.000   5.161
 90        1.569   3.591   0.000   5.160
 91        1.571   3.594   0.000   5.165
 92        1.569   3.592   0.000   5.162
 93        1.569   3.591   0.000   5.160
 94        1.571   3.593   0.000   5.164
 95        1.573   3.581   0.000   5.154
 96        1.570   3.590   0.000   5.161
 97        1.570   3.590   0.000   5.160
 98        1.569   3.591   0.000   5.160
 99        1.569   3.591   0.000   5.160
100        1.571   3.596   0.000   5.167
101        1.573   3.582   0.000   5.154
102        1.571   3.595   0.000   5.165
103        1.570   3.588   0.000   5.159
104        1.573   3.583   0.000   5.156
105        1.571   3.590   0.000   5.161
106        1.570   3.588   0.000   5.158
107        1.569   3.591   0.000   5.161
108        1.569   3.591   0.000   5.160
109        1.571   3.594   0.000   5.164
110        1.569   3.493   0.000   5.062
111        1.573   3.497   0.000   5.070
112        1.566   3.509   0.000   5.075
113        1.560   3.556   0.000   5.117
114        1.609   3.075   0.000   4.684
------------------------------------------------
tot      120.503 228.111   6.096 354.710
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002  -0.020  -0.024
  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       -0.003   0.002   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.005   0.002   0.000   0.007
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.001
 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   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.001  -0.001   0.000  -0.002
 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       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.001  -0.001   0.000  -0.002
 80       -0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.002   0.019   0.000   0.021
 86        0.001   0.039   0.000   0.040
 87        0.000   0.012   0.000   0.012
 88        0.000   0.005   0.000   0.005
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.002   0.000   0.002
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.002   0.000   0.002
 95        0.001   0.044   0.000   0.045
 96        0.000   0.012   0.000   0.012
 97        0.000   0.001   0.000   0.001
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.001   0.042   0.000   0.044
102        0.000   0.005   0.000   0.005
103        0.000   0.005   0.000   0.005
104        0.001   0.039   0.000   0.040
105        0.000   0.013   0.000   0.013
106        0.000   0.003   0.000   0.003
107        0.000   0.000   0.000   0.000
108        0.000   0.001   0.000   0.001
109        0.000   0.001   0.000   0.001
110       -0.000   0.002   0.000   0.002
111       -0.000  -0.000   0.000  -0.000
112        0.002   0.161   0.000   0.164
113        0.000   0.024   0.000   0.024
114        0.014   1.147   0.000   1.161
------------------------------------------------
tot        0.023   1.584  -0.032   1.575
 
    FORLOC:  cpu time    0.1449: real time    0.1449
    FORNL :  cpu time   29.1625: real time   29.1707
    STRESS:  cpu time   38.6832: real time   38.6941
    FORCOR:  cpu time    0.6573: real time    0.6600
    OFIELD:  cpu time    0.0023: real time    0.0023

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

         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)   -6.07163

 E6    (eV) :    -4.1422
 E8    (eV) :    -1.9295
 % E8        : 31.78
    FORVDW:  cpu time    0.6039: real time    0.6932

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   379.16390   379.16390   379.16390
  Ewald    2521.73676   198.14627 15084.12967   456.20063   -63.76964   -31.30132
  Hartree 10909.69953  8775.66336 22568.38315   387.67069   -35.34078     7.46252
  E(xc)   -2013.70514 -2014.30997 -2013.01337     0.13738    -0.14428    -0.22932
  Local  -18822.84909-14366.94316-43193.00834  -829.72288    94.12699    12.11031
  n-local -1252.25815 -1248.19016 -1249.98230     2.70650    -0.30978     0.27057
  augment   347.87781   346.44027   358.85746    -1.39100     0.21953     0.65429
  Kinetic  7932.94028  7932.37309  8070.70008   -15.44637     5.41190    10.88050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.38639    -3.13382    -4.25056    -0.01243    -0.00294    -0.00268
  -------------------------------------------------------------------------------------
  Total      -0.78049    -0.79022     0.97966     0.14253     0.19101    -0.15512
  in kB      -0.39718    -0.40213     0.49854     0.07253     0.09720    -0.07894
  external pressure =       -0.10 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
 -----------------------------------------------------------------------------------------------
   -.478E+03 0.352E+03 0.198E+01   0.477E+03 -.351E+03 -.197E+01   0.122E+01 -.140E+01 -.886E-02
   0.361E+02 -.604E+03 -.591E+01   -.357E+02 0.604E+03 0.566E+01   -.458E+00 -.307E+00 0.243E+00
   0.640E+03 0.378E+03 -.421E+01   -.637E+03 -.375E+03 0.416E+01   -.352E+01 -.229E+01 0.491E-01
   0.663E+03 -.377E+03 -.192E+01   -.659E+03 0.375E+03 0.189E+01   -.439E+01 0.193E+01 0.301E-01
   0.192E+01 0.758E+03 0.145E+01   -.138E+01 -.753E+03 -.143E+01   -.540E+00 -.471E+01 -.290E-01
   -.509E+03 -.307E+03 -.844E+01   0.510E+03 0.308E+03 0.810E+01   -.124E+01 -.122E+00 0.340E+00
   -.505E+02 0.741E+02 0.802E+00   0.518E+02 -.791E+02 0.196E+01   -.131E+01 0.506E+01 -.276E+01
   -.359E+02 -.807E+02 -.420E+01   0.397E+02 0.843E+02 0.697E+01   -.380E+01 -.358E+01 -.277E+01
   0.913E+02 0.776E+01 -.791E+01   -.963E+02 -.628E+01 0.107E+02   0.500E+01 -.149E+01 -.274E+01
   0.514E+02 -.756E+02 -.127E+02   -.526E+02 0.807E+02 0.154E+02   0.115E+01 -.511E+01 -.270E+01
   0.378E+02 0.840E+02 -.132E+02   -.415E+02 -.876E+02 0.159E+02   0.373E+01 0.362E+01 -.277E+01
   -.877E+02 -.883E+01 -.711E+01   0.927E+02 0.735E+01 0.985E+01   -.502E+01 0.149E+01 -.274E+01
   -.404E+02 0.813E+02 0.132E+02   0.443E+02 -.848E+02 -.159E+02   -.391E+01 0.351E+01 0.267E+01
   0.919E+02 -.648E+01 0.109E+02   -.970E+02 0.495E+01 -.136E+02   0.501E+01 0.153E+01 0.269E+01
   -.502E+02 -.729E+02 0.618E+01   0.513E+02 0.780E+02 -.883E+01   -.110E+01 -.516E+01 0.266E+01
   0.390E+02 -.823E+02 0.157E+01   -.429E+02 0.859E+02 -.428E+01   0.384E+01 -.358E+01 0.271E+01
   -.875E+02 0.858E+01 0.467E+01   0.925E+02 -.703E+01 -.739E+01   -.500E+01 -.156E+01 0.271E+01
   0.484E+02 0.775E+02 0.496E+01   -.495E+02 -.826E+02 -.762E+01   0.110E+01 0.514E+01 0.266E+01
   0.526E+02 -.750E+02 0.134E+02   -.539E+02 0.800E+02 -.161E+02   0.127E+01 -.507E+01 0.272E+01
   0.386E+02 0.834E+02 0.129E+02   -.424E+02 -.870E+02 -.156E+02   0.380E+01 0.357E+01 0.274E+01
   -.878E+02 -.915E+01 0.787E+01   0.928E+02 0.770E+01 -.107E+02   -.501E+01 0.145E+01 0.280E+01
   -.489E+02 0.746E+02 -.197E+01   0.501E+02 -.797E+02 -.771E+00   -.119E+01 0.509E+01 0.275E+01
   -.356E+02 -.815E+02 0.537E+01   0.393E+02 0.851E+02 -.817E+01   -.373E+01 -.363E+01 0.281E+01
   0.914E+02 0.723E+01 0.735E+01   -.964E+02 -.572E+01 -.100E+02   0.502E+01 -.151E+01 0.269E+01
   0.397E+02 -.813E+02 -.369E+00   -.436E+02 0.848E+02 0.306E+01   0.391E+01 -.350E+01 -.270E+01
   -.877E+02 0.876E+01 -.419E+01   0.927E+02 -.723E+01 0.688E+01   -.503E+01 -.154E+01 -.269E+01
   0.486E+02 0.775E+02 -.497E+01   -.497E+02 -.826E+02 0.760E+01   0.111E+01 0.515E+01 -.263E+01
   -.397E+02 0.818E+02 -.139E+02   0.435E+02 -.854E+02 0.166E+02   -.385E+01 0.358E+01 -.267E+01
   0.918E+02 -.651E+01 -.110E+02   -.968E+02 0.496E+01 0.138E+02   0.499E+01 0.155E+01 -.271E+01
   -.500E+02 -.728E+02 -.577E+01   0.511E+02 0.780E+02 0.843E+01   -.109E+01 -.515E+01 -.267E+01
   -.586E+02 -.128E+03 0.251E+02   0.640E+02 0.134E+03 -.273E+02   -.543E+01 -.586E+01 0.228E+01
   -.138E+03 -.306E+02 0.309E+02   0.146E+03 0.306E+02 -.338E+02   -.785E+01 -.133E-01 0.290E+01
   -.308E+02 0.408E+02 0.129E+01   0.273E+02 -.450E+02 -.146E+01   0.348E+01 0.420E+01 0.172E+00
   -.297E+02 -.332E+02 0.385E+02   0.291E+02 0.363E+02 -.431E+02   0.582E+00 -.304E+01 0.457E+01
   -.575E+02 0.256E+02 -.230E+01   0.626E+02 -.276E+02 0.260E+01   -.515E+01 0.197E+01 -.296E+00
   -.274E+02 -.339E+02 -.363E+02   0.263E+02 0.370E+02 0.408E+02   0.109E+01 -.307E+01 -.445E+01
   -.116E+03 0.156E+03 0.289E+02   0.116E+03 -.158E+03 -.282E+02   -.624E+00 0.184E+01 -.693E+00
   -.712E+02 -.177E+03 0.101E+02   0.725E+02 0.179E+03 -.939E+01   -.128E+01 -.147E+01 -.693E+00
   0.204E+03 0.273E+02 0.395E+01   -.206E+03 -.270E+02 -.331E+01   0.175E+01 -.362E+00 -.628E+00
   0.123E+03 -.162E+03 -.206E+02   -.123E+03 0.164E+03 0.212E+02   0.578E+00 -.172E+01 -.601E+00
   0.745E+02 0.192E+03 -.151E+02   -.757E+02 -.193E+03 0.158E+02   0.115E+01 0.131E+01 -.633E+00
   -.187E+03 -.262E+02 -.302E+01   0.189E+03 0.258E+02 0.373E+01   -.193E+01 0.409E+00 -.702E+00
   -.779E+02 0.181E+03 0.231E+02   0.791E+02 -.183E+03 -.237E+02   -.124E+01 0.138E+01 0.607E+00
   0.205E+03 -.229E+02 0.849E+01   -.207E+03 0.225E+02 -.913E+01   0.170E+01 0.378E+00 0.628E+00
   -.115E+03 -.153E+03 0.316E+01   0.116E+03 0.154E+03 -.382E+01   -.589E+00 -.189E+01 0.648E+00
   0.820E+02 -.187E+03 -.234E+02   -.833E+02 0.188E+03 0.227E+02   0.129E+01 -.143E+01 0.688E+00
   -.187E+03 0.272E+02 -.741E+01   0.189E+03 -.269E+02 0.676E+01   -.187E+01 -.360E+00 0.639E+00
   0.115E+03 0.168E+03 -.122E+02   -.115E+03 -.169E+03 0.115E+02   0.534E+00 0.170E+01 0.637E+00
   0.125E+03 -.160E+03 0.222E+02   -.126E+03 0.162E+03 -.229E+02   0.603E+00 -.171E+01 0.608E+00
   0.764E+02 0.190E+03 0.148E+02   -.775E+02 -.192E+03 -.154E+02   0.114E+01 0.129E+01 0.636E+00
   -.188E+03 -.269E+02 0.497E+01   0.190E+03 0.265E+02 -.572E+01   -.198E+01 0.398E+00 0.744E+00
   -.112E+03 0.156E+03 -.320E+02   0.112E+03 -.158E+03 0.313E+02   -.597E+00 0.184E+01 0.697E+00
   -.706E+02 -.179E+03 -.742E+01   0.719E+02 0.181E+03 0.668E+01   -.127E+01 -.149E+01 0.731E+00
   0.205E+03 0.260E+02 -.487E+01   -.206E+03 -.256E+02 0.425E+01   0.175E+01 -.371E+00 0.609E+00
   0.827E+02 -.184E+03 0.252E+02   -.840E+02 0.185E+03 -.245E+02   0.127E+01 -.137E+01 -.672E+00
   -.188E+03 0.277E+02 0.875E+01   0.190E+03 -.273E+02 -.812E+01   -.189E+01 -.366E+00 -.620E+00
   0.115E+03 0.168E+03 0.125E+02   -.116E+03 -.170E+03 -.119E+02   0.537E+00 0.169E+01 -.624E+00
   -.757E+02 0.182E+03 -.253E+02   0.770E+02 -.184E+03 0.259E+02   -.123E+01 0.139E+01 -.591E+00
   0.205E+03 -.232E+02 -.857E+01   -.207E+03 0.228E+02 0.922E+01   0.169E+01 0.373E+00 -.641E+00
   -.116E+03 -.153E+03 -.214E+01   0.116E+03 0.155E+03 0.276E+01   -.570E+00 -.180E+01 -.613E+00
   -.151E+03 -.959E+02 0.182E+03   0.153E+03 0.972E+02 -.188E+03   -.232E+01 -.131E+01 0.509E+01
   -.549E+02 -.390E+02 0.709E+02   0.552E+02 0.392E+02 -.715E+02   -.300E+00 -.138E+00 0.541E+00
   0.178E+03 -.774E+02 0.166E+03   -.180E+03 0.788E+02 -.171E+03   0.260E+01 -.142E+01 0.497E+01
   0.670E+02 -.269E+02 0.537E+02   -.673E+02 0.272E+02 -.542E+02   0.305E+00 -.240E+00 0.537E+00
   0.185E+02 0.204E+03 0.161E+03   -.186E+02 -.207E+03 -.166E+03   0.595E-01 0.301E+01 0.503E+01
   0.105E+02 0.800E+02 0.480E+02   -.105E+02 -.805E+02 -.486E+02   -.525E-01 0.435E+00 0.594E+00
   0.173E+03 0.994E+02 0.143E+03   -.176E+03 -.101E+03 -.148E+03   0.271E+01 0.158E+01 0.502E+01
   0.679E+02 0.369E+02 0.223E+02   -.683E+02 -.371E+02 -.229E+02   0.387E+00 0.239E+00 0.614E+00
   -.159E+03 0.115E+03 0.152E+03   0.161E+03 -.117E+03 -.157E+03   -.244E+01 0.133E+01 0.505E+01
   -.615E+02 0.464E+02 0.355E+02   0.618E+02 -.465E+02 -.360E+02   -.313E+00 0.131E+00 0.515E+00
   0.237E+02 -.194E+03 0.154E+03   -.237E+02 0.197E+03 -.159E+03   -.179E-01 -.278E+01 0.501E+01
   0.124E+02 -.742E+02 0.380E+02   -.124E+02 0.746E+02 -.385E+02   -.532E-01 -.322E+00 0.486E+00
   0.174E+03 0.995E+02 -.142E+03   -.177E+03 -.101E+03 0.147E+03   0.269E+01 0.158E+01 -.504E+01
   0.683E+02 0.372E+02 -.226E+02   -.687E+02 -.375E+02 0.232E+02   0.384E+00 0.249E+00 -.617E+00
   0.239E+02 -.195E+03 -.152E+03   -.239E+02 0.198E+03 0.157E+03   -.189E-01 -.280E+01 -.506E+01
   0.126E+02 -.752E+02 -.369E+02   -.125E+02 0.755E+02 0.374E+02   -.665E-01 -.350E+00 -.518E+00
   -.157E+03 0.115E+03 -.154E+03   0.159E+03 -.116E+03 0.159E+03   -.252E+01 0.143E+01 -.500E+01
   -.601E+02 0.459E+02 -.358E+02   0.604E+02 -.460E+02 0.363E+02   -.333E+00 0.122E+00 -.527E+00
   -.147E+03 -.982E+02 -.183E+03   0.150E+03 0.996E+02 0.189E+03   -.239E+01 -.135E+01 -.510E+01
   -.524E+02 -.409E+02 -.717E+02   0.527E+02 0.411E+02 0.723E+02   -.309E+00 -.162E+00 -.570E+00
   0.190E+02 0.203E+03 -.162E+03   -.191E+02 -.206E+03 0.167E+03   0.301E-01 0.307E+01 -.498E+01
   0.111E+02 0.788E+02 -.480E+02   -.111E+02 -.792E+02 0.486E+02   -.481E-01 0.431E+00 -.580E+00
   0.178E+03 -.803E+02 -.163E+03   -.181E+03 0.817E+02 0.168E+03   0.256E+01 -.141E+01 -.498E+01
   0.674E+02 -.289E+02 -.518E+02   -.677E+02 0.291E+02 0.524E+02   0.310E+00 -.237E+00 -.521E+00
   -.144E+03 -.904E-01 0.126E+01   0.143E+03 -.982E-01 -.126E+01   0.191E+00 0.191E+00 0.562E-02
   -.365E+03 0.123E+03 0.190E+03   0.380E+03 -.159E+03 -.179E+03   -.154E+02 0.357E+02 -.113E+02
   0.110E+03 -.377E+03 0.173E+03   -.850E+02 0.408E+03 -.162E+03   -.246E+02 -.311E+02 -.108E+02
   0.371E+03 0.304E+03 0.133E+03   -.410E+03 -.300E+03 -.122E+03   0.394E+02 -.420E+01 -.107E+02
   0.435E+03 -.155E+03 0.122E+03   -.451E+03 0.191E+03 -.112E+03   0.157E+02 -.358E+02 -.105E+02
   -.817E+02 0.473E+03 0.124E+03   0.604E+02 -.505E+03 -.114E+03   0.213E+02 0.320E+02 -.976E+01
   -.274E+03 -.276E+03 0.157E+03   0.314E+03 0.270E+03 -.146E+03   -.400E+02 0.604E+01 -.109E+02
   0.829E+02 0.453E+03 -.120E+03   -.594E+02 -.485E+03 0.109E+03   -.235E+02 0.314E+02 0.106E+02
   0.375E+03 -.300E+03 -.128E+03   -.413E+03 0.297E+03 0.118E+03   0.386E+02 0.327E+01 0.952E+01
   -.367E+03 -.106E+03 -.165E+03   0.381E+03 0.144E+03 0.154E+03   -.139E+02 -.380E+02 0.104E+02
   -.743E+02 -.403E+03 -.178E+03   0.498E+02 0.435E+03 0.166E+03   0.245E+02 -.313E+02 0.118E+02
   -.286E+03 0.308E+03 -.161E+03   0.325E+03 -.303E+03 0.150E+03   -.388E+02 -.482E+01 0.112E+02
   0.437E+03 0.178E+03 -.138E+03   -.453E+03 -.214E+03 0.128E+03   0.164E+02 0.359E+02 0.101E+02
   0.435E+03 -.157E+03 -.124E+03   -.451E+03 0.193E+03 0.114E+03   0.157E+02 -.360E+02 0.102E+02
   -.803E+02 0.471E+03 -.125E+03   0.592E+02 -.503E+03 0.115E+03   0.211E+02 0.320E+02 0.101E+02
   -.272E+03 -.288E+03 -.148E+03   0.311E+03 0.283E+03 0.137E+03   -.395E+02 0.503E+01 0.116E+02
   -.358E+03 0.122E+03 -.191E+03   0.373E+03 -.157E+03 0.180E+03   -.151E+02 0.357E+02 0.114E+02
   0.113E+03 -.387E+03 -.166E+03   -.889E+02 0.419E+03 0.155E+03   -.241E+02 -.315E+02 0.109E+02
   0.371E+03 0.295E+03 -.143E+03   -.411E+03 -.290E+03 0.133E+03   0.395E+02 -.489E+01 0.996E+01
   -.826E+02 -.399E+03 0.172E+03   0.583E+02 0.431E+03 -.160E+03   0.243E+02 -.314E+02 -.121E+02
   -.287E+03 0.308E+03 0.163E+03   0.326E+03 -.303E+03 -.152E+03   -.389E+02 -.504E+01 -.108E+02
   0.437E+03 0.184E+03 0.141E+03   -.453E+03 -.220E+03 -.131E+03   0.165E+02 0.361E+02 -.994E+01
   0.784E+02 0.453E+03 0.124E+03   -.546E+02 -.484E+03 -.114E+03   -.238E+02 0.314E+02 -.102E+02
   0.372E+03 -.305E+03 0.125E+03   -.410E+03 0.302E+03 -.115E+03   0.382E+02 0.259E+01 -.100E+02
   -.377E+03 -.978E+02 0.151E+03   0.392E+03 0.135E+03 -.140E+03   -.146E+02 -.375E+02 -.114E+02
   -.735E+01 -.367E+02 0.153E+01   0.106E+02 0.414E+02 -.159E+01   -.325E+01 -.471E+01 0.673E-01
   -.466E+02 -.288E+02 0.864E+00   0.531E+02 0.325E+02 -.922E+00   -.653E+01 -.377E+01 0.560E-01
   0.350E+02 -.580E+03 -.674E+01   -.610E+02 0.567E+03 0.170E+02   0.260E+02 0.131E+02 -.102E+02
   -.498E+03 -.308E+03 -.169E+02   0.475E+03 0.315E+03 0.305E+02   0.234E+02 -.748E+01 -.136E+02
   -.463E+03 0.309E+03 0.158E+01   0.474E+03 -.314E+03 -.163E+01   -.107E+02 0.492E+01 0.445E-01
 -----------------------------------------------------------------------------------------------
   -.561E+01 0.144E+02 0.185E+02   -.171E-12 -.171E-12 0.719E-13   0.550E+01 -.144E+02 -.185E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.88706      3.06573     13.57537        -0.012650      0.011474     -0.001827
      7.07333      6.31459     13.57258        -0.002745     -0.001362     -0.004405
      5.50838      3.17761     13.57961         0.004744     -0.007765     -0.004520
     12.52713      9.15727      4.52538         0.000292      0.001144     -0.000586
     14.19533      6.29697      4.52383         0.002086     -0.003395     -0.001467
     16.15197      9.36116      4.53748         0.012281      0.003822     -0.001005
     11.19231      3.95588     10.11939        -0.000292      0.001593      0.001958
      5.08601      7.61905     10.17333        -0.001135      0.000418      0.001806
      4.91666      0.56809     10.18890         0.000687     -0.000591     -0.000176
     10.04910      8.29103      1.14722        -0.001314     -0.000127      0.001805
     16.07963      4.53076      1.11333         0.000142     -0.000740     -0.000527
     16.21324     11.65187      1.07626         0.000974     -0.000658     -0.001854
     12.24307      4.57821      7.91817        -0.000659     -0.000042      0.002190
     11.92011     11.62983      7.98343         0.001209     -0.001201     -0.000029
     18.17389      8.25956      7.99019        -0.000018      0.000119      0.001387
      9.00333      7.65427     17.05432        -0.001793      0.001852      0.001287
      9.22852      0.58465     16.97615        -0.000131     -0.000653     -0.001579
      2.99621      3.89320     17.01346        -0.000152     -0.000847     -0.000785
     10.02152      8.25591      7.89581        -0.000474     -0.000635     -0.002052
     16.06690      4.51693      7.94493         0.000125      0.000197      0.000379
     16.21521     11.66428      7.95228         0.001801     -0.001136      0.001322
     11.15302      3.93448     17.03767        -0.000400      0.003002     -0.002126
      5.07110      7.65360     16.96033        -0.000351     -0.000486     -0.001758
      4.93248      0.55918     16.98285         0.000481     -0.000194      0.000321
      8.96613      7.62975     10.09401        -0.001519      0.001399     -0.001992
      9.21276      0.59557     10.16479         0.000120      0.000181      0.000960
      2.97787      3.87721     10.12275        -0.000893      0.000392      0.000659
     12.19563      4.56912      1.13145        -0.000443      0.001243     -0.002594
     11.91889     11.62149      1.07615         0.000466      0.000039      0.000454
     18.15410      8.29066      1.06590        -0.000265     -0.000605     -0.001923
      7.76311      8.96418     13.24399         0.022124     -0.009083      0.018348
     18.73299     10.26066      4.17874         0.003382      0.004382      0.008060
     12.31023      3.88713     13.63711         0.009123     -0.008997     -0.000171
     12.90057      5.33622     12.76502        -0.007435     -0.002776     -0.000760
     14.03814      4.34171     13.73153         0.003857      0.011237     -0.000994
     12.79981      5.34382     14.55621        -0.006891     -0.003121     -0.001065
     10.94358      4.89179      9.61997        -0.001296      0.001776      0.001166
      4.38572      6.95088      9.67300        -0.001731      0.000324      0.002776
      5.84789      0.29982      9.69148         0.001165      0.000607      0.001236
     10.26969      7.34404      0.65664        -0.001868      0.001624     -0.002366
     16.76822      5.20926      0.61162        -0.000045     -0.000315     -0.002280
     15.27982     11.92010      0.58241         0.001517      0.000571     -0.001131
     11.52195      5.23488      8.40306         0.000260      0.000376      0.001014
     12.85372     11.90733      8.47105        -0.000261     -0.000833      0.000958
     17.96111      7.30418      8.46909         0.000584     -0.000076      0.003513
      9.70929      6.98421     17.54411        -0.000616      0.001956     -0.000763
      8.29831      0.30097     17.46717        -0.000285      0.000599     -0.002499
      3.20882      4.84720     17.49427         0.000172     -0.001316     -0.002269
     10.26454      7.31626      8.38996        -0.000522      0.000543      0.000829
     16.76799      5.18624      8.44182         0.000376      0.000565      0.001581
     15.28501     11.92619      8.45558        -0.000222     -0.000047      0.002139
     10.92571      4.87746     17.53400         0.001241      0.000760     -0.003680
      4.38446      6.97535     17.46604         0.000757     -0.002352     -0.002644
      5.86734      0.28586     17.47063        -0.000435      0.000559     -0.002566
      9.68525      6.97328      9.60531        -0.001661      0.001171      0.002497
      8.27924      0.31676      9.67732         0.000741      0.000189      0.000132
      3.19176      4.83317      9.64628        -0.001137     -0.000774      0.000969
     11.48532      5.23815      0.64741         0.000957      0.001397     -0.000181
     12.84926     11.90356      0.58501         0.001108     -0.000462     -0.000374
     17.94368      7.33658      0.58364        -0.001203      0.000328     -0.002226
      9.39266      5.39643     11.52454         0.001539     -0.002133     -0.000385
     10.02450      5.76150     10.22542        -0.001706      0.000796      0.002580
      4.75177      5.32889     11.54693        -0.001534     -0.000284     -0.000395
      4.09025      5.71382     10.26679         0.000450      0.001848      0.001842
      7.06624      1.39546     11.58652        -0.002481      0.000887      0.000314
      7.06460      0.64396     10.29984        -0.000125      0.000731      0.000173
     11.84254      6.84241      2.54012        -0.001215      0.004249     -0.000725
     11.17633      6.46091      1.26322        -0.001976     -0.000353     -0.000302
     16.42838      6.81516      2.50966        -0.001407     -0.002391     -0.000931
     17.06381      6.44219      1.21234         0.000723     -0.000090     -0.002991
     14.08153     10.83382      2.49451        -0.002897      0.001093     -0.000527
     14.06734     11.57192      1.19711        -0.000871      0.001059     -0.001949
     11.84102      6.83772      6.50376         0.000251      0.002992     -0.000036
     11.18600      6.44875      7.78367        -0.000559      0.000257     -0.000060
     14.07265     10.85207      6.54651        -0.001209     -0.000680      0.001901
     14.06787     11.58310      7.84714         0.001964     -0.000909      0.000945
     16.40965      6.81432      6.56468         0.001235     -0.000140     -0.001505
     17.06263      6.42288      7.84798        -0.000012     -0.001378      0.000197
      9.37470      5.40003     15.63662         0.004625     -0.001993      0.001189
     10.02021      5.76232     16.92935        -0.001768      0.001631     -0.004172
      7.07286      1.40375     15.57935        -0.001797      0.001358     -0.000572
      7.07953      0.63732     16.85756        -0.000116     -0.000709     -0.001066
      4.74439      5.36477     15.58106         0.000480     -0.000189      0.001070
      4.09131      5.73981     16.86811         0.000221      0.000184     -0.001151
     13.01526      4.73187     13.67247        -0.001211     -0.001898     -0.000521
      9.69796      4.27184     12.05039        -0.002783      0.006692      0.005662
      5.59108      6.13820     12.05251         0.003912      0.006253      0.004993
      5.94044      1.70826     12.10559         0.001171     -0.000023      0.003340
     11.55240      7.97706      3.05423        -0.001230     -0.004472     -0.004738
     15.61555      5.96726      3.03552         0.004447     -0.003595      0.000346
     15.20189     10.51898      2.99294        -0.004555      0.000874     -0.003871
     12.68356      6.02644      5.98856         0.002169      0.002056      0.005149
     12.93466     10.55084      6.02883        -0.000774     -0.002993      0.000495
     16.67294      7.95370      6.07843        -0.000874     -0.004128      0.001932
      8.55021      6.21632     15.11865        -0.006548      0.010409     -0.008922
      8.19507      1.71716     15.05918         0.003499      0.005154     -0.002944
      4.44763      4.22950     15.06551        -0.002479      0.000667      0.000449
     11.54987      7.97564      5.99823         0.003784     -0.000426      0.001940
     15.60202      5.96832      6.02765         0.003399      0.001753     -0.000693
     15.19089     10.55528      6.02977        -0.004969     -0.003098      0.001260
      9.67415      4.27542     15.10818        -0.000245      0.002534     -0.007834
      5.57471      6.18139     15.07209         0.006701      0.002758     -0.002153
      5.94365      1.73321     15.07789        -0.001286     -0.001823      0.002146
      8.57430      6.21454     12.04820        -0.000895      0.007664      0.002197
      8.19158      1.71495     12.09627         0.003421      0.003941      0.004572
      4.45083      4.19486     12.06333         0.003317     -0.000043      0.001774
     12.69052      6.03029      3.04451         0.002280     -0.001730     -0.002502
     12.94547     10.54918      3.02812        -0.001248     -0.002390     -0.002334
     16.70912      7.94078      3.01752        -0.000313     -0.001844     -0.001804
      7.15080      4.12757     13.57106         0.003266     -0.000807      0.004249
     14.19054      8.21157      4.52250        -0.001460     -0.004847     -0.001918
      7.12424      8.28668     13.51172        -0.009153     -0.006030      0.005766
     17.82832     10.26336      4.51564        -0.000201      0.001056     -0.000656
     10.91694      2.22182     13.57606        -0.014886     -0.022747     -0.001394
 -----------------------------------------------------------------------------------
    total drift:                               -0.105658      0.030977      0.017011


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -828.45496367 eV

  energy  without entropy=     -828.45398066  energy(sigma->0) =     -828.45447216
 


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


    POTLOK:  cpu time    0.6233: real time    0.6255


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


 stress matrix after NEB project (eV)
     -0.78049      0.14253     -0.15512
      0.14253     -0.79022      0.19101
     -0.15512      0.19101      0.97966
  FORCES: max atom, RMS     0.030143    0.006235
  FORCE total and by dimension    0.066577    0.022747
  Stress total and by dimension    1.534622    0.979661
 writing wavefunctions
     LOOP+:  cpu time  735.3674: real time  735.7511
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        2.199   6.243   0.962   9.404
  2        2.189   6.234   0.954   9.377
  3        2.214   6.233   1.077   9.524
  4        2.212   6.235   1.060   9.507
  5        2.213   6.236   1.061   9.510
  6        2.186   6.229   0.982   9.397
  7        0.640   0.047   0.000   0.687
  8        0.640   0.047   0.000   0.687
  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   0.123   0.000   0.745
 32        0.624   0.125   0.000   0.749
 33        0.630   0.044   0.000   0.674
 34        0.640   0.043   0.000   0.684
 35        0.640   0.043   0.000   0.684
 36        0.640   0.043   0.000   0.684
 37        0.872   1.769   0.000   2.641
 38        0.872   1.769   0.000   2.641
 39        0.872   1.770   0.000   2.642
 40        0.872   1.770   0.000   2.641
 41        0.872   1.770   0.000   2.642
 42        0.872   1.769   0.000   2.641
 43        0.872   1.769   0.000   2.641
 44        0.872   1.770   0.000   2.642
 45        0.872   1.769   0.000   2.641
 46        0.872   1.770   0.000   2.642
 47        0.872   1.769   0.000   2.641
 48        0.872   1.770   0.000   2.642
 49        0.872   1.770   0.000   2.642
 50        0.872   1.770   0.000   2.641
 51        0.872   1.769   0.000   2.641
 52        0.872   1.769   0.000   2.641
 53        0.872   1.769   0.000   2.641
 54        0.872   1.770   0.000   2.641
 55        0.872   1.770   0.000   2.643
 56        0.872   1.769   0.000   2.641
 57        0.872   1.770   0.000   2.642
 58        0.872   1.769   0.000   2.641
 59        0.872   1.770   0.000   2.642
 60        0.872   1.769   0.000   2.641
 61        0.865   1.698   0.000   2.563
 62        0.868   1.774   0.000   2.643
 63        0.863   1.693   0.000   2.556
 64        0.868   1.773   0.000   2.641
 65        0.863   1.691   0.000   2.554
 66        0.868   1.774   0.000   2.642
 67        0.862   1.688   0.000   2.551
 68        0.868   1.774   0.000   2.642
 69        0.863   1.692   0.000   2.555
 70        0.868   1.773   0.000   2.641
 71        0.863   1.692   0.000   2.554
 72        0.868   1.772   0.000   2.640
 73        0.862   1.689   0.000   2.551
 74        0.868   1.775   0.000   2.642
 75        0.863   1.692   0.000   2.554
 76        0.868   1.773   0.000   2.641
 77        0.863   1.692   0.000   2.554
 78        0.868   1.773   0.000   2.641
 79        0.865   1.698   0.000   2.563
 80        0.868   1.775   0.000   2.643
 81        0.863   1.691   0.000   2.554
 82        0.868   1.774   0.000   2.642
 83        0.863   1.693   0.000   2.556
 84        0.868   1.774   0.000   2.642
 85        0.842   1.801   0.000   2.643
 86        1.572   3.582   0.000   5.154
 87        1.571   3.592   0.000   5.163
 88        1.570   3.588   0.000   5.159
 89        1.569   3.592   0.000   5.161
 90        1.569   3.591   0.000   5.160
 91        1.571   3.594   0.000   5.165
 92        1.569   3.592   0.000   5.162
 93        1.569   3.591   0.000   5.160
 94        1.571   3.593   0.000   5.164
 95        1.573   3.581   0.000   5.154
 96        1.570   3.590   0.000   5.161
 97        1.570   3.590   0.000   5.160
 98        1.569   3.591   0.000   5.160
 99        1.569   3.591   0.000   5.160
100        1.571   3.596   0.000   5.167
101        1.573   3.582   0.000   5.154
102        1.571   3.595   0.000   5.165
103        1.570   3.588   0.000   5.159
104        1.573   3.583   0.000   5.156
105        1.571   3.590   0.000   5.161
106        1.570   3.588   0.000   5.158
107        1.569   3.591   0.000   5.161
108        1.569   3.591   0.000   5.160
109        1.571   3.594   0.000   5.164
110        1.569   3.493   0.000   5.062
111        1.573   3.497   0.000   5.070
112        1.566   3.509   0.000   5.075
113        1.560   3.556   0.000   5.117
114        1.609   3.075   0.000   4.684
------------------------------------------------
tot      120.503 228.111   6.096 354.710
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.002  -0.002  -0.020  -0.024
  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       -0.003   0.002   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.005   0.002   0.000   0.007
 34        0.000   0.000   0.000   0.000
 35        0.000   0.000   0.000   0.001
 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   0.000   0.000   0.000
 58        0.000   0.000   0.000   0.000
 59        0.000   0.000   0.000   0.000
 60        0.000   0.000   0.000   0.000
 61       -0.001  -0.001   0.000  -0.002
 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       -0.000  -0.000   0.000  -0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.001  -0.001   0.000  -0.002
 80       -0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.000   0.000   0.000   0.000
 85        0.002   0.019   0.000   0.021
 86        0.001   0.039   0.000   0.040
 87        0.000   0.012   0.000   0.012
 88        0.000   0.005   0.000   0.005
 89        0.000   0.000   0.000   0.000
 90        0.000   0.000   0.000   0.000
 91        0.000   0.002   0.000   0.002
 92        0.000   0.000   0.000   0.000
 93        0.000   0.000   0.000   0.000
 94        0.000   0.002   0.000   0.002
 95        0.001   0.044   0.000   0.045
 96        0.000   0.012   0.000   0.012
 97        0.000   0.001   0.000   0.001
 98        0.000   0.000   0.000   0.000
 99        0.000   0.001   0.000   0.001
100        0.000   0.000   0.000   0.000
101        0.001   0.042   0.000   0.044
102        0.000   0.005   0.000   0.005
103        0.000   0.005   0.000   0.005
104        0.001   0.039   0.000   0.040
105        0.000   0.013   0.000   0.013
106        0.000   0.003   0.000   0.003
107        0.000   0.000   0.000   0.000
108        0.000   0.001   0.000   0.001
109        0.000   0.001   0.000   0.001
110       -0.000   0.002   0.000   0.002
111       -0.000  -0.000   0.000  -0.000
112        0.002   0.161   0.000   0.164
113        0.000   0.024   0.000   0.024
114        0.014   1.147   0.000   1.161
------------------------------------------------
tot        0.023   1.584  -0.032   1.575
 

 total amount of memory used by VASP on root node   314916. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      29275. kBytes
   fftplans  :      14054. kBytes
   grid      :      40120. kBytes
   one-center:        311. kBytes
   wavefun   :     201156. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      811.959
                            User time (sec):      808.672
                          System time (sec):        3.287
                         Elapsed time (sec):      813.884
  
                   Maximum memory used (kb):      499288.
                   Average memory used (kb):           0.
  
                          Minor page faults:       332478
                          Major page faults:            8
                 Voluntary context switches:        11423
