 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:01:38) complex                        
  
 executed on        LinuxIFC_ompi date 2018.08.26  02:04:32
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Cr_pv 02Aug2007               
   VRHFIN =Cr : p6d5s1                                                          
   LEXCH  = PE                                                                  
   EATOM  =  1647.9177 eV,  121.1185 Ry                                         
                                                                                
   TITEL  = PAW_PBE Cr_pv 02Aug2007                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.080    partial core radius                                     
   POMASS =   51.996; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  265.681; ENMIN  =  199.261 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  519.424                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.356    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.447    radius for radial grids                                 
   RDEPT  =    1.882    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -5880.4963   2.0000                                         
     2  0  0.50      -667.0865   2.0000                                         
     2  1  1.50      -560.6250   6.0000                                         
     3  0  0.50       -73.9860   2.0000                                         
     3  1  1.50       -45.4378   6.0000                                         
     3  2  2.50        -2.9137   5.0000                                         
     4  0  0.50        -4.0071   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -45.4377911     23  2.000                                             
     1      1.3605826     23  2.000                                             
     2     -2.9136672     23  2.300                                             
     2     -4.2742498     23  2.300                                             
     0     -4.0071320     23  2.300                                             
     0      9.4498803     23  2.300                                             
     3      2.7211652     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           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
  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
    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 Cr_pv 02Aug2007               :
 energy of atom  1       EATOM=-1647.9177
 kinetic energy error for atom=    0.0057 (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: Cr  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: Cr  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.480  0.263  0.750- 109 1.86 100 1.95  85 1.96  95 1.97 104 1.98   3 3.17
   2  0.251  0.500  0.752- 111 1.86 101 1.97  94 1.98 109 1.99  86 2.00 103 2.01
   3  0.259  0.263  0.750- 109 1.85  96 1.95 105 1.95 102 1.98  87 1.98   1 3.17
   4  0.524  0.737  0.250- 110 1.84  88 1.94  97 1.94 107 1.97  92 1.97   6 3.12
   5  0.758  0.490  0.250- 112 1.57 106 1.96  91 1.96  98 1.97  89 1.97 110 2.09
   6  0.741  0.739  0.250- 110 1.84 108 1.94  93 1.94  99 1.97  90 1.97   4 3.12
   7  0.624  0.321  0.560-  36 1.09
   8  0.055  0.624  0.563-  37 1.09
   9  0.323  0.055  0.561-  38 1.09
  10  0.381  0.676  0.063-  39 1.09
  11  0.945  0.380  0.063-  40 1.09
  12  0.678  0.946  0.061-  41 1.09
  13  0.679  0.375  0.438-  42 1.09
  14  0.377  0.946  0.438-  43 1.09
  15  0.944  0.682  0.441-  44 1.09
  16  0.326  0.620  0.941-  45 1.09
  17  0.623  0.055  0.939-  46 1.09
  18  0.056  0.323  0.941-  47 1.09
  19  0.379  0.677  0.437-  48 1.09
  20  0.946  0.380  0.437-  49 1.09
  21  0.677  0.946  0.439-  50 1.09
  22  0.626  0.319  0.941-  51 1.09
  23  0.054  0.624  0.938-  52 1.09
  24  0.323  0.055  0.939-  53 1.09
  25  0.324  0.623  0.559-  54 1.09
  26  0.622  0.055  0.561-  55 1.09
  27  0.057  0.322  0.559-  56 1.09
  28  0.681  0.374  0.063-  57 1.09
  29  0.378  0.946  0.061-  58 1.09
  30  0.944  0.682  0.059-  59 1.09
  31  0.191  0.677  0.703- 111 0.97
  32  0.721  0.282  0.241-  84 1.10
  33  0.619  0.279  0.182-  84 1.10
  34  0.603  0.291  0.285-  84 1.10
  35  0.703  0.166  0.243-  84 1.10
  36  0.571  0.399  0.533-   7 1.09  42 1.39  61 1.40
  37  0.030  0.571  0.535-   8 1.09  44 1.39  63 1.40
  38  0.400  0.031  0.534-   9 1.09  43 1.39  65 1.40
  39  0.434  0.598  0.036-  10 1.09  45 1.39  67 1.40
  40  0.969  0.433  0.035-  11 1.09  47 1.39  69 1.41
  41  0.600  0.971  0.034-  12 1.09  46 1.39  71 1.40
  42  0.601  0.429  0.465-  13 1.09  36 1.39  73 1.41
  43  0.430  0.971  0.466-  14 1.09  38 1.39  75 1.40
  44  0.969  0.603  0.467-  15 1.09  37 1.39  77 1.40
  45  0.403  0.567  0.968-  16 1.09  39 1.39  79 1.40
  46  0.570  0.031  0.966-  17 1.09  41 1.39  81 1.40
  47  0.031  0.401  0.967-  18 1.09  40 1.39  83 1.40
  48  0.432  0.599  0.464-  19 1.09  54 1.39  73 1.40
  49  0.970  0.433  0.465-  20 1.09  56 1.39  77 1.41
  50  0.599  0.971  0.466-  21 1.09  55 1.39  75 1.40
  51  0.573  0.397  0.968-  22 1.09  57 1.39  79 1.40
  52  0.030  0.572  0.966-  23 1.09  59 1.39  83 1.40
  53  0.401  0.031  0.966-  24 1.09  58 1.39  81 1.40
  54  0.402  0.569  0.532-  25 1.09  48 1.39  61 1.40
  55  0.569  0.031  0.534-  26 1.09  50 1.39  65 1.40
  56  0.032  0.401  0.533-  27 1.09  49 1.39  63 1.40
  57  0.603  0.427  0.036-  28 1.09  51 1.39  67 1.41
  58  0.431  0.970  0.034-  29 1.09  53 1.39  71 1.40
  59  0.969  0.603  0.033-  30 1.09  52 1.39  69 1.40
  60  0.437  0.438  0.640- 103 1.27  85 1.29  61 1.49
  61  0.471  0.469  0.567-  54 1.40  36 1.40  60 1.49
  62  0.128  0.437  0.640-  86 1.27 105 1.29  63 1.49
  63  0.062  0.470  0.568-  56 1.40  37 1.40  62 1.49
  64  0.436  0.128  0.640- 104 1.28  87 1.28  65 1.49
  65  0.469  0.061  0.568-  55 1.40  38 1.40  64 1.49
  66  0.568  0.562  0.141- 106 1.27  88 1.29  67 1.49
  67  0.534  0.528  0.070-  39 1.40  57 1.41  66 1.49
  68  0.871  0.567  0.140-  89 1.27 108 1.29  69 1.49
  69  0.938  0.534  0.068-  59 1.40  40 1.41  68 1.49
  70  0.565  0.872  0.140-  90 1.28 107 1.28  71 1.49
  71  0.531  0.940  0.069-  58 1.40  41 1.40  70 1.49
  72  0.567  0.562  0.359-  91 1.27  97 1.29  73 1.49
  73  0.532  0.529  0.430-  48 1.40  42 1.41  72 1.49
  74  0.564  0.873  0.360-  99 1.28  92 1.28  75 1.49
  75  0.530  0.940  0.431-  43 1.40  50 1.40  74 1.49
  76  0.871  0.568  0.361-  98 1.27  93 1.29  77 1.49
  77  0.939  0.534  0.432-  44 1.40  49 1.41  76 1.49
  78  0.438  0.435  0.862-  94 1.27 100 1.29  79 1.49
  79  0.473  0.467  0.934-  51 1.40  45 1.40  78 1.49
  80  0.436  0.129  0.860-  95 1.28 102 1.28  81 1.49
  81  0.470  0.061  0.932-  53 1.40  46 1.40  80 1.49
  82  0.128  0.437  0.861- 101 1.27  96 1.29  83 1.49
  83  0.061  0.470  0.932-  47 1.40  52 1.40  82 1.49
  84  0.662  0.255  0.238-  32 1.10  33 1.10  35 1.10  34 1.10
  85  0.503  0.344  0.668-  60 1.29   1 1.96
  86  0.156  0.503  0.666-  62 1.27   2 2.00
  87  0.343  0.156  0.668-  64 1.28   3 1.98
  88  0.502  0.656  0.169-  66 1.29   4 1.94
  89  0.844  0.501  0.166-  68 1.27   5 1.97
  90  0.657  0.845  0.168-  70 1.28   6 1.97
  91  0.659  0.497  0.332-  72 1.27   5 1.96
  92  0.500  0.844  0.331-  74 1.28   4 1.97
  93  0.845  0.660  0.331-  76 1.29   6 1.94
  94  0.344  0.500  0.837-  78 1.27   2 1.98
  95  0.501  0.158  0.832-  80 1.28   1 1.97
  96  0.156  0.343  0.832-  82 1.29   3 1.95
  97  0.501  0.656  0.331-  72 1.29   4 1.94
  98  0.844  0.502  0.334-  76 1.27   5 1.97
  99  0.657  0.845  0.331-  74 1.28   6 1.97
 100  0.504  0.343  0.831-  78 1.29   1 1.95
 101  0.154  0.503  0.834-  82 1.27   2 1.97
 102  0.343  0.157  0.832-  80 1.28   3 1.98
 103  0.346  0.505  0.668-  60 1.27   2 2.01
 104  0.501  0.156  0.669-  64 1.28   1 1.98
 105  0.153  0.345  0.670-  62 1.29   3 1.95
 106  0.660  0.496  0.168-  66 1.27   5 1.96
 107  0.500  0.844  0.168-  70 1.28   4 1.97
 108  0.845  0.660  0.169-  68 1.29   6 1.94
 109  0.331  0.340  0.742-   3 1.85   1 1.86   2 1.99
 110  0.672  0.659  0.250-   4 1.84   6 1.84   5 2.09
 111  0.176  0.650  0.751-  31 0.97   2 1.86
 112  0.827  0.363  0.251-   5 1.57
 

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
  0.034860 -0.020197  0.000008      1.000000
  0.000000  0.040449 -0.000009      1.000000
  0.034860  0.020251 -0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    300
   number of dos      NEDOS =    301   number of ions     NIONS =    112
   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=  17172
   dimension x,y,z NGX =   108 NGY =  108 NGZ =  128
   dimension x,y,z NGXF=   216 NGYF=  216 NGZF=  256
   support grid    NGXF=   216 NGYF=  216 NGZF=  256
   ions per type =               6  29  49  28
 NGX,Y,Z   is equivalent  to a cutoff of  12.52, 12.57, 12.33 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.04, 25.14, 24.66 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   107 NGY =  106 NGZ =  128
 SYSTEM =  unknown system                          
 POSCAR =  Cr  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.  26.67 26.56 32.09*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=  -0.470E-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 =  52.00  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  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 =     465.0000    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 =  0.83E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.33       184.40
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.873567  1.650802 10.382860  0.763119
  Thomas-Fermi vector in A             =   1.992975
 
 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           67
 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 :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  length of vectors
    14.343200000 14.286300000 17.261400000     0.080576144  0.080897066  0.057932730


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  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
   0.03485972 -0.02019723  0.00000834       0.250
   0.00000000  0.04044853 -0.00000853       0.250
   0.03485972  0.02025130 -0.00000020       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) 
   0.47980294  0.26251332  0.74995078
   0.25146958  0.50005328  0.75170151
   0.25865326  0.26267589  0.75004984
   0.52437255  0.73698034  0.24988472
   0.75765473  0.48980244  0.25043450
   0.74072474  0.73908279  0.25010429
   0.62408188  0.32139836  0.56025295
   0.05478574  0.62396314  0.56280257
   0.32254636  0.05513603  0.56079230
   0.38107284  0.67596795  0.06256040
   0.94472039  0.38013788  0.06266410
   0.67756406  0.94602383  0.06106515
   0.67902685  0.37501258  0.43770785
   0.37714756  0.94613351  0.43841347
   0.94446926  0.68171020  0.44091500
   0.32587461  0.62046707  0.94073716
   0.62282513  0.05536845  0.93889085
   0.05571407  0.32256592  0.94121801
   0.37948962  0.67688587  0.43692865
   0.94584598  0.38005989  0.43722585
   0.67698812  0.94610668  0.43885781
   0.62572938  0.31889885  0.94123481
   0.05423524  0.62411566  0.93752769
   0.32308836  0.05520016  0.93898122
   0.32449893  0.62310343  0.55927736
   0.62239362  0.05490451  0.56131544
   0.05675309  0.32234043  0.55876929
   0.68093643  0.37434153  0.06289351
   0.37785224  0.94571478  0.06111787
   0.94374554  0.68162926  0.05936251
   0.19082253  0.67747477  0.70341226
   0.72069188  0.28178237  0.24133327
   0.61927731  0.27947719  0.18235138
   0.60336093  0.29132577  0.28533260
   0.70293869  0.16625357  0.24306546
   0.57104465  0.39900614  0.53281080
   0.03045344  0.57139080  0.53455689
   0.40001667  0.03071875  0.53371397
   0.43377660  0.59783982  0.03570684
   0.96937587  0.43272997  0.03485754
   0.60000702  0.97058000  0.03406097
   0.60148416  0.42855686  0.46473752
   0.43012905  0.97062114  0.46559261
   0.96945798  0.60317008  0.46699400
   0.40321077  0.56728615  0.96820655
   0.56981090  0.03090447  0.96603465
   0.03052861  0.40106799  0.96741924
   0.43229936  0.59912765  0.46425552
   0.97039347  0.43265498  0.46515695
   0.59944538  0.97062430  0.46584867
   0.57267235  0.39680042  0.96828649
   0.02963337  0.57161733  0.96560653
   0.40056267  0.03075803  0.96607404
   0.40198359  0.56942405  0.53228013
   0.56933381  0.03063373  0.53399900
   0.03154246  0.40089352  0.53263236
   0.60324995  0.42734032  0.03584008
   0.43076163  0.97039716  0.03408762
   0.96863302  0.60319757  0.03316591
   0.43734339  0.43777039  0.63992378
   0.47119753  0.46932950  0.56731785
   0.12822028  0.43725022  0.63991972
   0.06174525  0.47019897  0.56791571
   0.43578408  0.12832203  0.64028122
   0.46940353  0.06113067  0.56845970
   0.56792065  0.56192364  0.14108995
   0.53392209  0.52809724  0.07005342
   0.87139502  0.56716854  0.13992376
   0.93811086  0.53394419  0.06827430
   0.56450518  0.87246430  0.14009872
   0.53064884  0.93997939  0.06864739
   0.56684438  0.56234486  0.35890601
   0.53240319  0.52902748  0.43004045
   0.56399461  0.87273049  0.35967304
   0.53004392  0.94020672  0.43110525
   0.87143276  0.56759217  0.36055535
   0.93882986  0.53402395  0.43188039
   0.43768031  0.43460735  0.86222673
   0.47250422  0.46653812  0.93401581
   0.43597968  0.12916090  0.86005888
   0.46985617  0.06145327  0.93153513
   0.12809555  0.43700797  0.86085662
   0.06090577  0.47037718  0.93232012
   0.66168767  0.25462135  0.23801083
   0.50284580  0.34409050  0.66834094
   0.15594925  0.50263973  0.66599583
   0.34281327  0.15616828  0.66819032
   0.50230655  0.65597439  0.16917632
   0.84425226  0.50143671  0.16649345
   0.65728420  0.84466055  0.16838843
   0.65949869  0.49657376  0.33202175
   0.49983955  0.84374449  0.33143952
   0.84477383  0.66048849  0.33104674
   0.34400614  0.50002004  0.83707523
   0.50061044  0.15771040  0.83221989
   0.15591238  0.34343792  0.83221004
   0.50147579  0.65629574  0.33054272
   0.84362271  0.50215980  0.33444565
   0.65681578  0.84496602  0.33148645
   0.50413275  0.34296091  0.83125473
   0.15438885  0.50312421  0.83382463
   0.34325591  0.15688053  0.83175121
   0.34601144  0.50526666  0.66804491
   0.50119294  0.15553151  0.66858716
   0.15278102  0.34498157  0.66973654
   0.66037879  0.49635823  0.16842493
   0.50026732  0.84355391  0.16827025
   0.84471206  0.66012680  0.16929624
   0.33054766  0.33963310  0.74237897
   0.67247541  0.65908770  0.25021841
   0.17633985  0.65015478  0.75090493
   0.82724823  0.36267582  0.25083076
 
 position of ions in cartesian coordinates  (Angst):
   8.76052000  3.24776000 12.94520000
   7.18675000  6.18409000 12.97542000
   5.58969000  3.24977000 12.94691000
  12.79894000  9.11101000  4.31336000
  14.37466000  6.05555000  4.32285000
  15.91718000  9.13700000  4.31715000
  11.25206000  3.97497000  9.67075000
   5.25350000  7.71510000  9.71476000
   5.02010000  0.68360000  9.68006000
  10.30697000  8.35613000  1.07988000
  16.27274000  4.69926000  1.08167000
  16.49375000 11.69439000  1.05407000
  12.42438000  4.63727000  7.55545000
  12.18484000 11.69712000  7.56763000
  18.42824000  8.42849000  7.61081000
   9.11598000  7.67326000 16.23844000
   9.32796000  0.68785000 16.20657000
   3.10744000  3.99079000 16.24674000
  10.29008000  8.36884000  7.54200000
  16.28757000  4.69966000  7.54713000
  16.48532000 11.69679000  7.57530000
  11.25702000  3.94546000 16.24703000
   5.24594000  7.71835000 16.18304000
   5.02757000  0.68577000 16.20813000
   9.11590000  7.70446000  9.65391000
   9.31921000  0.68074000  9.68909000
   3.12150000  3.98661000  9.64514000
  12.44772000  4.62761000  1.08563000
  12.19271000 11.69057000  1.05498000
  18.41805000  8.42610000  1.02468000
   7.58767000  8.37709000 12.14188000
  12.35467000  3.48410000  4.16575000
  10.88367000  3.45539000  3.14764000
  10.74003000  3.60223000  4.92524000
  11.27261000  2.05601000  4.19565000
  11.04722000  4.93421000  9.19706000
   4.52803000  7.06513000  9.22720000
   5.95645000  0.38167000  9.21265000
  10.50341000  7.39026000  0.61635000
  17.00310000  5.34927000  0.60169000
  15.55726000 11.99784000  0.58794000
  11.69560000  5.29925000  8.02202000
  13.12009000 11.99992000  8.03678000
  18.22410000  7.45772000  8.06097000
   9.84429000  7.01597000 16.71260000
   8.39230000  0.38554000 16.67511000
   3.30838000  4.96128000 16.69901000
  10.49058000  7.40774000  8.01370000
  17.01629000  5.34991000  8.02926000
  15.54865000 11.99996000  8.04120000
  11.05389000  4.90853000 16.71398000
   4.51702000  7.06950000 16.66772000
   5.96369000  0.38373000 16.67579000
   9.84288000  7.04081000  9.18790000
   8.38439000  0.38062000  9.21757000
   3.32255000  4.95754000  9.19398000
  11.71308000  5.28265000  0.61865000
  13.12843000 11.99558000  0.58840000
  18.21334000  7.45648000  0.57249000
   9.40693000  5.41378000 11.04598000
  10.11868000  5.80363000  9.79270000
   4.96939000  5.40735000 11.04591000
   4.25205000  5.81438000  9.80302000
   7.16829000  1.58857000 11.05215000
   7.16942000  0.75773000  9.81241000
  12.17002000  6.94667000  2.43541000
  11.44025000  6.52827000  1.20922000
  16.56038000  7.01150000  2.41528000
  17.27949000  6.60054000  1.17851000
  14.34513000 10.78538000  2.41830000
  14.34321000 11.61970000  1.18495000
  12.15716000  6.95267000  6.19522000
  11.42440000  6.54108000  7.42310000
  14.33927000 10.78947000  6.20846000
  14.33543000 11.62383000  7.44148000
  16.56351000  7.01754000  6.22369000
  17.28964000  6.60285000  7.45486000
   9.38866000  5.37549000 14.88324000
  10.11669000  5.77046000 16.12242000
   7.17666000  1.59974000 14.84582000
   7.17749000  0.76304000 16.07960000
   4.96542000  5.40516000 14.85959000
   4.24055000  5.81791000 16.09315000
  11.31384000  3.14834000  4.10840000
   9.67545000  4.25587000 11.53650000
   5.83538000  6.21575000 11.49602000
   6.03417000  1.93289000 11.53390000
  11.90244000  8.10937000  2.92022000
  15.70024000  6.19906000  2.87391000
  15.47669000 10.44179000  2.90662000
  13.01512000  6.13955000  5.73116000
  13.21154000 10.43106000  5.72111000
  16.84652000  8.16576000  5.71433000
   8.51361000  6.18399000 14.44909000
   8.30820000  1.95255000 14.36528000
   4.69431000  4.24840000 14.36511000
  11.89250000  8.11393000  5.70563000
  15.69605000  6.20861000  5.77300000
  15.47183000 10.44616000  5.72192000
   9.68549000  4.24250000 14.34862000
   5.81613000  6.22235000 14.39298000
   6.04529000  1.94229000 14.35719000
   8.58029000  6.24823000 11.53139000
   8.30128000  1.92502000 11.54075000
   4.66078000  4.26689000 11.56059000
  13.02653000  6.13629000  2.90725000
  13.21664000 10.42811000  2.90458000
  16.84337000  8.16070000  2.92229000
   7.17207000  4.20104000 12.81450000
  14.36534000  8.14815000  4.31912000
   7.18418000  8.03955000 12.96167000
  14.46237000  4.48409000  4.32969000
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   82419
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   82400
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   82368
 k-point  4 :   0.5000 0.5000-0.0000  plane waves:   82374

 maximum and minimum number of plane-waves per node :      8284     8203

 maximum number of plane-waves:     82419
 maximum index in each direction: 
   IXMAX=   26   IYMAX=   26   IZMAX=   32
   IXMIN=  -27   IYMIN=  -27   IZMIN=  -32

 NGX is ok and might be reduce to 108
 NGY is ok and might be reduce to 108
 WARNING: aliasing errors must be expected set NGZ to 130 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 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   198376. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33792. kBytes
   fftplans  :       9787. kBytes
   grid      :      28232. kBytes
   one-center:        373. kBytes
   wavefun   :      96192. kBytes
 
     INWAV:  cpu time    9.9617: real time    9.9687
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 53   NGY = 53   NGZ = 65
  (NGX  =216   NGY  =216   NGZ  =256)
  gives a total of 182585 points

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


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


 Maximum index for augmentation-charges          682 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.122
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0054: real time    0.0054


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


    POTLOK:  cpu time    0.3892: real time    0.3893
    SETDIJ:  cpu time    0.0247: real time    0.0247
    TRIAL :  cpu time   12.8195: real time   12.8247
    CORREC:  cpu time    3.6782: real time    3.6791
    CHARGE:  cpu time    0.7263: real time    0.7265
    --------------------------------------------
      LOOP:  cpu time   17.6678: real time   17.6743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8099649E+03  (-0.8418186E-06)
 number of electron     464.9999945 magnetization      14.9999993
 augmentation part       58.9141504 magnetization       9.2493643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       341.56516475
  Ewald energy   TEWEN  =     22711.03554823
  -Hartree energ DENC   =    -48589.13068297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1875.38855538
  PAW double counting   =     44551.96471207   -44945.97821694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6320.72360716
  atomic energy  EATOM  =     29565.91364892
  ---------------------------------------------------
  free energy    TOTEN  =      -809.96487772 eV

  energy without entropy =     -809.96487772  energy(sigma->0) =     -809.96487772


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




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


    POTLOK:  cpu time    0.3899: real time    0.3905
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time   12.9011: real time   12.9041
    CORREC:  cpu time    3.6972: real time    3.6980
    CHARGE:  cpu time    0.7307: real time    0.7309
    --------------------------------------------
      LOOP:  cpu time   17.7544: real time   17.7587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8363895E-06  (-0.3883794E-06)
 number of electron     464.9999945 magnetization      14.9999993
 augmentation part       58.9141103 magnetization       9.2493685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       341.56516475
  Ewald energy   TEWEN  =     22711.03554823
  -Hartree energ DENC   =    -48589.13547989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1875.38856681
  PAW double counting   =     44552.00097927   -44946.01502999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -6320.71827665
  atomic energy  EATOM  =     29565.91364892
  ---------------------------------------------------
  free energy    TOTEN  =      -809.96487856 eV

  energy without entropy =     -809.96487856  energy(sigma->0) =     -809.96487856


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


  average scaling for gradient   0.9930


 average (electrostatic) potential at core
  the test charge radii are     1.0025  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -79.1383       2 -78.9086       3 -79.1731       4 -79.3473       5 -80.3797
       6 -79.3444       7 -40.1269       8 -39.9965       9 -40.2779      10 -40.0936
      11 -40.0247      12 -40.2904      13 -40.0806      14 -40.3005      15 -40.1177
      16 -39.9373      17 -40.2803      18 -40.0969      19 -40.1599      20 -40.0279
      21 -40.2894      22 -40.1029      23 -39.9272      24 -40.2866      25 -40.1332
      26 -40.2683      27 -40.0909      28 -40.0496      29 -40.2983      30 -40.0933
      31 -41.0424      32 -38.9079      33 -39.0701      34 -39.0668      35 -39.0889
      36 -56.9951      37 -56.9117      38 -57.1706      39 -56.9424      40 -56.9208
      41 -57.1850      42 -56.9826      43 -57.1838      44 -56.9566      45 -56.8985
      46 -57.1801      47 -56.9459      48 -57.0059      49 -56.9245      50 -57.1778
      51 -56.9581      52 -56.8920      53 -57.1828      54 -56.9984      55 -57.1653
      56 -56.9426      57 -56.9427      58 -57.1881      59 -56.9412      60 -59.8448
      61 -57.2966      62 -59.7638      63 -57.2266      64 -60.0604      65 -57.4963
      66 -59.8809      67 -57.2921      68 -59.8566      69 -57.2792      70 -60.1287
      71 -57.5317      72 -59.8964      73 -57.3355      74 -60.1261      75 -57.5225
      76 -59.8602      77 -57.2819      78 -59.7967      79 -57.2404      80 -60.1081
      81 -57.5196      82 -59.8161      83 -57.2335      84 -55.4240      85 -78.7358
      86 -78.4890      87 -78.8829      88 -78.8530      89 -78.7921      90 -78.9974
      91 -78.8747      92 -78.9936      93 -78.8417      94 -78.5472      95 -78.9463
      96 -78.7520      97 -78.8629      98 -78.7958      99 -78.9950     100 -78.7334
     101 -78.5802     102 -78.9463     103 -78.5927     104 -78.8772     105 -78.6915
     106 -78.8689     107 -78.9961     108 -78.8373     109 -78.2531     110 -78.4480
     111 -76.5410     112 -78.7219
 
 
 
 E-fermi :  -1.9395     XC(G=0):  -4.1873     alpha+bet : -2.9980


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.6031      1.00000
      2     -47.2137      1.00000
      3     -47.1724      1.00000
      4     -47.0907      1.00000
      5     -47.0797      1.00000
      6     -47.0353      1.00000
      7     -47.0169      1.00000
      8     -47.0075      1.00000
      9     -46.9872      1.00000
     10     -46.9809      1.00000
     11     -46.9650      1.00000
     12     -46.9218      1.00000
     13     -46.9018      1.00000
     14     -46.6457      1.00000
     15     -46.5762      1.00000
     16     -46.4639      1.00000
     17     -46.4261      1.00000
     18     -46.3936      1.00000
     19     -25.4847      1.00000
     20     -25.4046      1.00000
     21     -25.3557      1.00000
     22     -25.2860      1.00000
     23     -25.2654      1.00000
     24     -25.2129      1.00000
     25     -25.1651      1.00000
     26     -25.1324      1.00000
     27     -25.1283      1.00000
     28     -25.0761      1.00000
     29     -25.0134      1.00000
     30     -24.9701      1.00000
     31     -23.2056      1.00000
     32     -23.1358      1.00000
     33     -23.0929      1.00000
     34     -23.0820      1.00000
     35     -23.0146      1.00000
     36     -22.9626      1.00000
     37     -22.9493      1.00000
     38     -22.9271      1.00000
     39     -22.9213      1.00000
     40     -22.8179      1.00000
     41     -22.7868      1.00000
     42     -22.7602      1.00000
     43     -21.2117      1.00000
     44     -21.0121      1.00000
     45     -20.5346      1.00000
     46     -20.3973      1.00000
     47     -19.7412      1.00000
     48     -19.7276      1.00000
     49     -19.5454      1.00000
     50     -19.4952      1.00000
     51     -19.4921      1.00000
     52     -19.4860      1.00000
     53     -17.4605      1.00000
     54     -17.4246      1.00000
     55     -17.2422      1.00000
     56     -17.1986      1.00000
     57     -17.1887      1.00000
     58     -17.1693      1.00000
     59     -16.8182      1.00000
     60     -16.8085      1.00000
     61     -16.6345      1.00000
     62     -16.5798      1.00000
     63     -16.5786      1.00000
     64     -16.5706      1.00000
     65     -14.8188      1.00000
     66     -14.6928      1.00000
     67     -14.5766      1.00000
     68     -14.5007      1.00000
     69     -14.4717      1.00000
     70     -14.4396      1.00000
     71     -14.3988      1.00000
     72     -13.3154      1.00000
     73     -13.2933      1.00000
     74     -13.1274      1.00000
     75     -13.0786      1.00000
     76     -13.0627      1.00000
     77     -13.0552      1.00000
     78     -12.9738      1.00000
     79     -12.6183      1.00000
     80     -12.5764      1.00000
     81     -12.4905      1.00000
     82     -12.4341      1.00000
     83     -12.3962      1.00000
     84     -12.0609      1.00000
     85     -11.9319      1.00000
     86     -11.8288      1.00000
     87     -11.7565      1.00000
     88     -11.7204      1.00000
     89     -11.6963      1.00000
     90     -11.2238      1.00000
     91     -11.0911      1.00000
     92     -11.0828      1.00000
     93     -11.0796      1.00000
     94     -11.0278      1.00000
     95     -10.9112      1.00000
     96     -10.8311      1.00000
     97     -10.8020      1.00000
     98     -10.7245      1.00000
     99     -10.6248      1.00000
    100     -10.5460      1.00000
    101     -10.5216      1.00000
    102     -10.4927      1.00000
    103     -10.3681      1.00000
    104     -10.3566      1.00000
    105     -10.2770      1.00000
    106     -10.2275      1.00000
    107     -10.1887      1.00000
    108     -10.1322      1.00000
    109     -10.0786      1.00000
    110      -9.9665      1.00000
    111      -9.9149      1.00000
    112      -9.8397      1.00000
    113      -9.8226      1.00000
    114      -9.6520      1.00000
    115      -9.5568      1.00000
    116      -9.3565      1.00000
    117      -9.3196      1.00000
    118      -9.2734      1.00000
    119      -9.2290      1.00000
    120      -9.1575      1.00000
    121      -9.1184      1.00000
    122      -9.1054      1.00000
    123      -9.0800      1.00000
    124      -9.0666      1.00000
    125      -9.0523      1.00000
    126      -9.0096      1.00000
    127      -8.9501      1.00000
    128      -8.9461      1.00000
    129      -8.9152      1.00000
    130      -8.8850      1.00000
    131      -8.8697      1.00000
    132      -8.8517      1.00000
    133      -8.8513      1.00000
    134      -8.8038      1.00000
    135      -8.7858      1.00000
    136      -8.7757      1.00000
    137      -8.7198      1.00000
    138      -8.5192      1.00000
    139      -8.5107      1.00000
    140      -8.4185      1.00000
    141      -8.3483      1.00000
    142      -8.2913      1.00000
    143      -8.2892      1.00000
    144      -8.2715      1.00000
    145      -8.2660      1.00000
    146      -8.2120      1.00000
    147      -7.9661      1.00000
    148      -7.9219      1.00000
    149      -7.7611      1.00000
    150      -7.6936      1.00000
    151      -7.5982      1.00000
    152      -7.4532      1.00000
    153      -7.4162      1.00000
    154      -7.3782      1.00000
    155      -7.3324      1.00000
    156      -7.2767      1.00000
    157      -7.1758      1.00000
    158      -7.1329      1.00000
    159      -7.1266      1.00000
    160      -7.0834      1.00000
    161      -6.9881      1.00000
    162      -6.8537      1.00000
    163      -6.8513      1.00000
    164      -6.7791      1.00000
    165      -6.7485      1.00000
    166      -6.6925      1.00000
    167      -6.6142      1.00000
    168      -6.5786      1.00000
    169      -6.5592      1.00000
    170      -6.5551      1.00000
    171      -6.5306      1.00000
    172      -6.5050      1.00000
    173      -6.4915      1.00000
    174      -6.4586      1.00000
    175      -6.3869      1.00000
    176      -6.3615      1.00000
    177      -6.3220      1.00000
    178      -6.2880      1.00000
    179      -6.2517      1.00000
    180      -6.2447      1.00000
    181      -6.2398      1.00000
    182      -6.1624      1.00000
    183      -6.1544      1.00000
    184      -6.0536      1.00000
    185      -6.0105      1.00000
    186      -5.9447      1.00000
    187      -5.8769      1.00000
    188      -5.8158      1.00000
    189      -5.7754      1.00000
    190      -5.6802      1.00000
    191      -5.6631      1.00000
    192      -5.5646      1.00000
    193      -5.5591      1.00000
    194      -5.5547      1.00000
    195      -5.4399      1.00000
    196      -5.3932      1.00000
    197      -5.3837      1.00000
    198      -5.3128      1.00000
    199      -5.3013      1.00000
    200      -5.2593      1.00000
    201      -5.2311      1.00000
    202      -5.2152      1.00000
    203      -5.1494      1.00000
    204      -5.1131      1.00000
    205      -5.0947      1.00000
    206      -5.0628      1.00000
    207      -5.0421      1.00000
    208      -5.0243      1.00000
    209      -4.9723      1.00000
    210      -4.8819      1.00000
    211      -4.8307      1.00000
    212      -4.7688      1.00000
    213      -4.7547      1.00000
    214      -4.7252      1.00000
    215      -4.6923      1.00000
    216      -4.6362      1.00000
    217      -4.5573      1.00000
    218      -4.5361      1.00000
    219      -4.5197      1.00000
    220      -4.4977      1.00000
    221      -4.4848      1.00000
    222      -4.4617      1.00000
    223      -4.4329      1.00000
    224      -4.0771      1.00000
    225      -3.6452      1.00000
    226      -3.4931      1.00000
    227      -3.4284      1.00000
    228      -3.3952      1.00000
    229      -3.3239      1.00000
    230      -3.3182      1.00000
    231      -3.2965      1.00000
    232      -3.2144      1.00000
    233      -2.9555      1.00000
    234      -2.8657      1.00000
    235      -2.7229      1.00000
    236      -2.7028      1.00000
    237      -2.5136      1.00000
    238      -2.3634      1.00000
    239      -2.2950      1.00000
    240      -1.9941      1.00000
    241      -1.6222      0.00000
    242      -1.5114      0.00000
    243      -1.5052      0.00000
    244      -1.4514      0.00000
    245      -1.0468      0.00000
    246      -0.9329      0.00000
    247      -0.8184      0.00000
    248      -0.7841      0.00000
    249      -0.7220      0.00000
    250      -0.7028      0.00000
    251      -0.6440      0.00000
    252      -0.6003      0.00000
    253      -0.5355      0.00000
    254      -0.4666      0.00000
    255      -0.3006      0.00000
    256      -0.1811      0.00000
    257      -0.1723      0.00000
    258      -0.1199      0.00000
    259       0.4551      0.00000
    260       0.4647      0.00000
    261       0.6288      0.00000
    262       0.6724      0.00000
    263       0.6839      0.00000
    264       0.7210      0.00000
    265       0.7446      0.00000
    266       0.7517      0.00000
    267       0.7652      0.00000
    268       0.8137      0.00000
    269       1.0777      0.00000
    270       1.1094      0.00000
    271       1.1295      0.00000
    272       1.1570      0.00000
    273       1.2488      0.00000
    274       1.5467      0.00000
    275       1.7393      0.00000
    276       1.8761      0.00000
    277       2.0223      0.00000
    278       2.0752      0.00000
    279       2.1552      0.00000
    280       2.2193      0.00000
    281       2.2575      0.00000
    282       2.2771      0.00000
    283       2.3669      0.00000
    284       2.3779      0.00000
    285       2.4360      0.00000
    286       2.4556      0.00000
    287       2.6003      0.00000
    288       2.6789      0.00000
    289       2.7138      0.00000
    290       2.7300      0.00000
    291       2.7406      0.00000
    292       2.7589      0.00000
    293       2.7697      0.00000
    294       2.9037      0.00000
    295       2.9459      0.00000
    296       2.9832      0.00000
    297       3.0281      0.00000
    298       3.0522      0.00000
    299       3.1439      0.00000
    300       3.2824      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.6031      1.00000
      2     -47.2137      1.00000
      3     -47.1724      1.00000
      4     -47.0907      1.00000
      5     -47.0797      1.00000
      6     -47.0353      1.00000
      7     -47.0169      1.00000
      8     -47.0075      1.00000
      9     -46.9872      1.00000
     10     -46.9809      1.00000
     11     -46.9650      1.00000
     12     -46.9218      1.00000
     13     -46.9018      1.00000
     14     -46.6457      1.00000
     15     -46.5762      1.00000
     16     -46.4639      1.00000
     17     -46.4261      1.00000
     18     -46.3936      1.00000
     19     -25.4847      1.00000
     20     -25.4046      1.00000
     21     -25.3557      1.00000
     22     -25.2860      1.00000
     23     -25.2654      1.00000
     24     -25.2128      1.00000
     25     -25.1651      1.00000
     26     -25.1324      1.00000
     27     -25.1283      1.00000
     28     -25.0761      1.00000
     29     -25.0134      1.00000
     30     -24.9701      1.00000
     31     -23.2056      1.00000
     32     -23.1358      1.00000
     33     -23.0929      1.00000
     34     -23.0819      1.00000
     35     -23.0146      1.00000
     36     -22.9626      1.00000
     37     -22.9493      1.00000
     38     -22.9270      1.00000
     39     -22.9213      1.00000
     40     -22.8179      1.00000
     41     -22.7868      1.00000
     42     -22.7602      1.00000
     43     -21.2117      1.00000
     44     -21.0121      1.00000
     45     -20.5346      1.00000
     46     -20.3972      1.00000
     47     -19.7412      1.00000
     48     -19.7276      1.00000
     49     -19.5454      1.00000
     50     -19.4948      1.00000
     51     -19.4925      1.00000
     52     -19.4860      1.00000
     53     -17.4600      1.00000
     54     -17.4245      1.00000
     55     -17.2406      1.00000
     56     -17.1973      1.00000
     57     -17.1923      1.00000
     58     -17.1694      1.00000
     59     -16.8182      1.00000
     60     -16.8085      1.00000
     61     -16.6345      1.00000
     62     -16.5795      1.00000
     63     -16.5789      1.00000
     64     -16.5708      1.00000
     65     -14.8067      1.00000
     66     -14.6924      1.00000
     67     -14.5592      1.00000
     68     -14.5349      1.00000
     69     -14.4720      1.00000
     70     -14.4408      1.00000
     71     -14.3989      1.00000
     72     -13.3173      1.00000
     73     -13.2935      1.00000
     74     -13.1266      1.00000
     75     -13.0825      1.00000
     76     -13.0705      1.00000
     77     -13.0558      1.00000
     78     -12.8990      1.00000
     79     -12.6207      1.00000
     80     -12.6085      1.00000
     81     -12.5394      1.00000
     82     -12.4340      1.00000
     83     -12.3973      1.00000
     84     -12.0168      1.00000
     85     -11.9316      1.00000
     86     -11.8160      1.00000
     87     -11.7862      1.00000
     88     -11.7248      1.00000
     89     -11.6965      1.00000
     90     -11.2307      1.00000
     91     -11.1727      1.00000
     92     -11.1149      1.00000
     93     -11.0611      1.00000
     94     -10.8610      1.00000
     95     -10.8465      1.00000
     96     -10.8273      1.00000
     97     -10.7804      1.00000
     98     -10.7152      1.00000
     99     -10.6630      1.00000
    100     -10.6445      1.00000
    101     -10.6157      1.00000
    102     -10.5469      1.00000
    103     -10.3685      1.00000
    104     -10.2496      1.00000
    105     -10.2227      1.00000
    106     -10.2064      1.00000
    107     -10.1962      1.00000
    108     -10.0998      1.00000
    109     -10.0921      1.00000
    110     -10.0027      1.00000
    111      -9.9169      1.00000
    112      -9.8626      1.00000
    113      -9.8476      1.00000
    114      -9.6499      1.00000
    115      -9.5570      1.00000
    116      -9.3499      1.00000
    117      -9.3043      1.00000
    118      -9.2476      1.00000
    119      -9.2382      1.00000
    120      -9.1803      1.00000
    121      -9.1458      1.00000
    122      -9.1107      1.00000
    123      -9.0742      1.00000
    124      -9.0527      1.00000
    125      -9.0396      1.00000
    126      -9.0018      1.00000
    127      -8.9446      1.00000
    128      -8.9322      1.00000
    129      -8.9028      1.00000
    130      -8.8865      1.00000
    131      -8.8804      1.00000
    132      -8.8608      1.00000
    133      -8.8332      1.00000
    134      -8.8053      1.00000
    135      -8.7946      1.00000
    136      -8.7843      1.00000
    137      -8.7416      1.00000
    138      -8.5194      1.00000
    139      -8.5107      1.00000
    140      -8.4067      1.00000
    141      -8.3473      1.00000
    142      -8.2937      1.00000
    143      -8.2867      1.00000
    144      -8.2832      1.00000
    145      -8.2690      1.00000
    146      -8.1801      1.00000
    147      -8.0658      1.00000
    148      -7.8658      1.00000
    149      -7.7483      1.00000
    150      -7.6268      1.00000
    151      -7.5701      1.00000
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 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -47.2137      1.00000
      3     -47.1724      1.00000
      4     -47.0907      1.00000
      5     -47.0797      1.00000
      6     -47.0353      1.00000
      7     -47.0169      1.00000
      8     -47.0075      1.00000
      9     -46.9872      1.00000
     10     -46.9809      1.00000
     11     -46.9650      1.00000
     12     -46.9218      1.00000
     13     -46.9018      1.00000
     14     -46.6457      1.00000
     15     -46.5762      1.00000
     16     -46.4639      1.00000
     17     -46.4261      1.00000
     18     -46.3936      1.00000
     19     -25.4847      1.00000
     20     -25.4046      1.00000
     21     -25.3557      1.00000
     22     -25.2860      1.00000
     23     -25.2654      1.00000
     24     -25.2128      1.00000
     25     -25.1651      1.00000
     26     -25.1324      1.00000
     27     -25.1283      1.00000
     28     -25.0761      1.00000
     29     -25.0134      1.00000
     30     -24.9701      1.00000
     31     -23.2056      1.00000
     32     -23.1358      1.00000
     33     -23.0929      1.00000
     34     -23.0819      1.00000
     35     -23.0146      1.00000
     36     -22.9626      1.00000
     37     -22.9493      1.00000
     38     -22.9270      1.00000
     39     -22.9213      1.00000
     40     -22.8179      1.00000
     41     -22.7868      1.00000
     42     -22.7602      1.00000
     43     -21.2117      1.00000
     44     -21.0121      1.00000
     45     -20.5346      1.00000
     46     -20.3972      1.00000
     47     -19.7412      1.00000
     48     -19.7276      1.00000
     49     -19.5454      1.00000
     50     -19.4952      1.00000
     51     -19.4921      1.00000
     52     -19.4860      1.00000
     53     -17.4595      1.00000
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     56     -17.1992      1.00000
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     60     -16.8085      1.00000
     61     -16.6345      1.00000
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     63     -16.5786      1.00000
     64     -16.5707      1.00000
     65     -14.7954      1.00000
     66     -14.6921      1.00000
     67     -14.6062      1.00000
     68     -14.5013      1.00000
     69     -14.4718      1.00000
     70     -14.4398      1.00000
     71     -14.3988      1.00000
     72     -13.3180      1.00000
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     78     -12.8190      1.00000
     79     -12.7523      1.00000
     80     -12.6161      1.00000
     81     -12.4792      1.00000
     82     -12.4338      1.00000
     83     -12.3966      1.00000
     84     -12.0065      1.00000
     85     -11.9314      1.00000
     86     -11.8432      1.00000
     87     -11.7675      1.00000
     88     -11.7234      1.00000
     89     -11.6960      1.00000
     90     -11.2555      1.00000
     91     -11.1784      1.00000
     92     -11.0471      1.00000
     93     -11.0373      1.00000
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     95     -10.8662      1.00000
     96     -10.8416      1.00000
     97     -10.8217      1.00000
     98     -10.6944      1.00000
     99     -10.6463      1.00000
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    269       1.0270      0.00000
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    280       2.1408      0.00000
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    297       3.1425      0.00000
    298       3.1630      0.00000
    299       3.1828      0.00000
    300       3.3446      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
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      2     -47.2137      1.00000
      3     -47.1724      1.00000
      4     -47.0907      1.00000
      5     -47.0797      1.00000
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      8     -47.0075      1.00000
      9     -46.9872      1.00000
     10     -46.9809      1.00000
     11     -46.9650      1.00000
     12     -46.9218      1.00000
     13     -46.9018      1.00000
     14     -46.6457      1.00000
     15     -46.5762      1.00000
     16     -46.4639      1.00000
     17     -46.4261      1.00000
     18     -46.3936      1.00000
     19     -25.4847      1.00000
     20     -25.4046      1.00000
     21     -25.3557      1.00000
     22     -25.2860      1.00000
     23     -25.2654      1.00000
     24     -25.2128      1.00000
     25     -25.1651      1.00000
     26     -25.1324      1.00000
     27     -25.1283      1.00000
     28     -25.0761      1.00000
     29     -25.0134      1.00000
     30     -24.9701      1.00000
     31     -23.2056      1.00000
     32     -23.1358      1.00000
     33     -23.0929      1.00000
     34     -23.0819      1.00000
     35     -23.0146      1.00000
     36     -22.9626      1.00000
     37     -22.9493      1.00000
     38     -22.9271      1.00000
     39     -22.9213      1.00000
     40     -22.8179      1.00000
     41     -22.7868      1.00000
     42     -22.7602      1.00000
     43     -21.2117      1.00000
     44     -21.0121      1.00000
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     47     -19.7412      1.00000
     48     -19.7276      1.00000
     49     -19.5454      1.00000
     50     -19.4948      1.00000
     51     -19.4925      1.00000
     52     -19.4860      1.00000
     53     -17.4599      1.00000
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     55     -17.2412      1.00000
     56     -17.1967      1.00000
     57     -17.1924      1.00000
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     60     -16.8085      1.00000
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     63     -16.5790      1.00000
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     65     -14.8051      1.00000
     66     -14.6924      1.00000
     67     -14.5731      1.00000
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     69     -14.4725      1.00000
     70     -14.4406      1.00000
     71     -14.3989      1.00000
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     78     -12.8930      1.00000
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     87     -11.7751      1.00000
     88     -11.7256      1.00000
     89     -11.6967      1.00000
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     91     -11.1799      1.00000
     92     -11.1057      1.00000
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     95     -10.8541      1.00000
     96     -10.8003      1.00000
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    137      -8.7404      1.00000
    138      -8.5193      1.00000
    139      -8.5106      1.00000
    140      -8.3947      1.00000
    141      -8.3458      1.00000
    142      -8.3145      1.00000
    143      -8.2888      1.00000
    144      -8.2848      1.00000
    145      -8.2719      1.00000
    146      -8.1831      1.00000
    147      -8.0356      1.00000
    148      -7.8783      1.00000
    149      -7.7478      1.00000
    150      -7.6242      1.00000
    151      -7.5762      1.00000
    152      -7.5136      1.00000
    153      -7.4838      1.00000
    154      -7.3726      1.00000
    155      -7.2899      1.00000
    156      -7.2682      1.00000
    157      -7.1759      1.00000
    158      -7.1362      1.00000
    159      -7.1051      1.00000
    160      -7.0851      1.00000
    161      -7.0461      1.00000
    162      -6.8538      1.00000
    163      -6.8512      1.00000
    164      -6.7715      1.00000
    165      -6.7294      1.00000
    166      -6.6579      1.00000
    167      -6.6170      1.00000
    168      -6.5947      1.00000
    169      -6.5702      1.00000
    170      -6.5538      1.00000
    171      -6.5290      1.00000
    172      -6.5039      1.00000
    173      -6.4929      1.00000
    174      -6.4668      1.00000
    175      -6.3887      1.00000
    176      -6.3660      1.00000
    177      -6.3325      1.00000
    178      -6.2946      1.00000
    179      -6.2611      1.00000
    180      -6.2493      1.00000
    181      -6.2131      1.00000
    182      -6.1638      1.00000
    183      -6.1295      1.00000
    184      -6.0519      1.00000
    185      -6.0247      1.00000
    186      -5.9451      1.00000
    187      -5.8740      1.00000
    188      -5.8162      1.00000
    189      -5.7796      1.00000
    190      -5.6795      1.00000
    191      -5.6667      1.00000
    192      -5.5665      1.00000
    193      -5.5600      1.00000
    194      -5.5559      1.00000
    195      -5.4329      1.00000
    196      -5.3921      1.00000
    197      -5.3795      1.00000
    198      -5.3223      1.00000
    199      -5.3038      1.00000
    200      -5.2721      1.00000
    201      -5.2247      1.00000
    202      -5.2052      1.00000
    203      -5.1404      1.00000
    204      -5.1133      1.00000
    205      -5.0989      1.00000
    206      -5.0508      1.00000
    207      -5.0319      1.00000
    208      -5.0021      1.00000
    209      -4.9541      1.00000
    210      -4.9009      1.00000
    211      -4.8262      1.00000
    212      -4.7796      1.00000
    213      -4.7636      1.00000
    214      -4.7230      1.00000
    215      -4.6879      1.00000
    216      -4.6698      1.00000
    217      -4.5554      1.00000
    218      -4.5354      1.00000
    219      -4.5239      1.00000
    220      -4.4966      1.00000
    221      -4.4812      1.00000
    222      -4.4679      1.00000
    223      -4.4496      1.00000
    224      -4.0850      1.00000
    225      -3.5520      1.00000
    226      -3.4787      1.00000
    227      -3.4283      1.00000
    228      -3.4035      1.00000
    229      -3.3879      1.00000
    230      -3.3189      1.00000
    231      -3.3158      1.00000
    232      -3.2131      1.00000
    233      -2.9347      1.00000
    234      -2.8817      1.00000
    235      -2.7161      1.00000
    236      -2.7004      1.00000
    237      -2.5137      1.00000
    238      -2.3698      1.00000
    239      -2.2930      1.00000
    240      -1.9938      1.00000
    241      -1.6223      0.00000
    242      -1.5110      0.00000
    243      -1.5038      0.00000
    244      -1.4531      0.00000
    245      -1.0310      0.00000
    246      -0.9296      0.00000
    247      -0.8057      0.00000
    248      -0.7780      0.00000
    249      -0.7411      0.00000
    250      -0.7283      0.00000
    251      -0.6391      0.00000
    252      -0.5985      0.00000
    253      -0.5155      0.00000
    254      -0.4968      0.00000
    255      -0.2820      0.00000
    256      -0.2067      0.00000
    257      -0.1622      0.00000
    258      -0.1299      0.00000
    259       0.4573      0.00000
    260       0.4686      0.00000
    261       0.6377      0.00000
    262       0.6816      0.00000
    263       0.6980      0.00000
    264       0.7032      0.00000
    265       0.7165      0.00000
    266       0.7515      0.00000
    267       0.8125      0.00000
    268       0.8509      0.00000
    269       1.0678      0.00000
    270       1.1235      0.00000
    271       1.1418      0.00000
    272       1.2092      0.00000
    273       1.3442      0.00000
    274       1.3993      0.00000
    275       1.7644      0.00000
    276       1.8122      0.00000
    277       1.8428      0.00000
    278       1.9163      0.00000
    279       1.9825      0.00000
    280       2.0487      0.00000
    281       2.2419      0.00000
    282       2.2896      0.00000
    283       2.3033      0.00000
    284       2.4559      0.00000
    285       2.5745      0.00000
    286       2.6372      0.00000
    287       2.6967      0.00000
    288       2.7184      0.00000
    289       2.7300      0.00000
    290       2.7982      0.00000
    291       2.8606      0.00000
    292       2.9029      0.00000
    293       2.9093      0.00000
    294       2.9226      0.00000
    295       3.0044      0.00000
    296       3.1112      0.00000
    297       3.1818      0.00000
    298       3.2233      0.00000
    299       3.3069      0.00000
    300       3.4308      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.4378      1.00000
      2     -46.1597      1.00000
      3     -46.1028      1.00000
      4     -44.2950      1.00000
      5     -44.2806      1.00000
      6     -44.2697      1.00000
      7     -44.2261      1.00000
      8     -44.1992      1.00000
      9     -44.1858      1.00000
     10     -44.0962      1.00000
     11     -44.0628      1.00000
     12     -43.9920      1.00000
     13     -43.9651      1.00000
     14     -43.9540      1.00000
     15     -43.8949      1.00000
     16     -43.8850      1.00000
     17     -43.8754      1.00000
     18     -43.7069      1.00000
     19     -25.4702      1.00000
     20     -25.3884      1.00000
     21     -25.3433      1.00000
     22     -25.2736      1.00000
     23     -25.2501      1.00000
     24     -25.1991      1.00000
     25     -25.1550      1.00000
     26     -25.1190      1.00000
     27     -25.1113      1.00000
     28     -25.0591      1.00000
     29     -24.9995      1.00000
     30     -24.9558      1.00000
     31     -23.1999      1.00000
     32     -23.1329      1.00000
     33     -23.0811      1.00000
     34     -23.0801      1.00000
     35     -23.0123      1.00000
     36     -22.9532      1.00000
     37     -22.9376      1.00000
     38     -22.9146      1.00000
     39     -22.9136      1.00000
     40     -22.8132      1.00000
     41     -22.7842      1.00000
     42     -22.7561      1.00000
     43     -21.1829      1.00000
     44     -20.9601      1.00000
     45     -20.5512      1.00000
     46     -20.3135      1.00000
     47     -19.7387      1.00000
     48     -19.7252      1.00000
     49     -19.5446      1.00000
     50     -19.4942      1.00000
     51     -19.4913      1.00000
     52     -19.4851      1.00000
     53     -17.4575      1.00000
     54     -17.4228      1.00000
     55     -17.2421      1.00000
     56     -17.1983      1.00000
     57     -17.1886      1.00000
     58     -17.1696      1.00000
     59     -16.8137      1.00000
     60     -16.8042      1.00000
     61     -16.6327      1.00000
     62     -16.5780      1.00000
     63     -16.5767      1.00000
     64     -16.5687      1.00000
     65     -14.7964      1.00000
     66     -14.6791      1.00000
     67     -14.5684      1.00000
     68     -14.4926      1.00000
     69     -14.4649      1.00000
     70     -14.4335      1.00000
     71     -14.3997      1.00000
     72     -13.3100      1.00000
     73     -13.2892      1.00000
     74     -13.1241      1.00000
     75     -13.0750      1.00000
     76     -13.0598      1.00000
     77     -13.0522      1.00000
     78     -12.9044      1.00000
     79     -12.5656      1.00000
     80     -12.5399      1.00000
     81     -12.4440      1.00000
     82     -12.3943      1.00000
     83     -12.3574      1.00000
     84     -12.0234      1.00000
     85     -11.9101      1.00000
     86     -11.8101      1.00000
     87     -11.7345      1.00000
     88     -11.7000      1.00000
     89     -11.6789      1.00000
     90     -11.1729      1.00000
     91     -11.0540      1.00000
     92     -11.0218      1.00000
     93     -11.0110      1.00000
     94     -10.9531      1.00000
     95     -10.8356      1.00000
     96     -10.7891      1.00000
     97     -10.7555      1.00000
     98     -10.6361      1.00000
     99     -10.5590      1.00000
    100     -10.4778      1.00000
    101     -10.4311      1.00000
    102     -10.4247      1.00000
    103     -10.3198      1.00000
    104     -10.2407      1.00000
    105     -10.2201      1.00000
    106     -10.1342      1.00000
    107     -10.1271      1.00000
    108     -10.0568      1.00000
    109     -10.0085      1.00000
    110      -9.9200      1.00000
    111      -9.8767      1.00000
    112      -9.7950      1.00000
    113      -9.7818      1.00000
    114      -9.5709      1.00000
    115      -9.4515      1.00000
    116      -9.2933      1.00000
    117      -9.2743      1.00000
    118      -9.2249      1.00000
    119      -9.1439      1.00000
    120      -9.0885      1.00000
    121      -9.0825      1.00000
    122      -9.0715      1.00000
    123      -9.0691      1.00000
    124      -9.0397      1.00000
    125      -8.9918      1.00000
    126      -8.9749      1.00000
    127      -8.9270      1.00000
    128      -8.9199      1.00000
    129      -8.8908      1.00000
    130      -8.8720      1.00000
    131      -8.8410      1.00000
    132      -8.8323      1.00000
    133      -8.8107      1.00000
    134      -8.7820      1.00000
    135      -8.7745      1.00000
    136      -8.7642      1.00000
    137      -8.6634      1.00000
    138      -8.5174      1.00000
    139      -8.5092      1.00000
    140      -8.3463      1.00000
    141      -8.2897      1.00000
    142      -8.2847      1.00000
    143      -8.2671      1.00000
    144      -8.2397      1.00000
    145      -8.0778      1.00000
    146      -7.9756      1.00000
    147      -7.8399      1.00000
    148      -7.7181      1.00000
    149      -7.6636      1.00000
    150      -7.6201      1.00000
    151      -7.5506      1.00000
    152      -7.4366      1.00000
    153      -7.3324      1.00000
    154      -7.2649      1.00000
    155      -7.2453      1.00000
    156      -7.1599      1.00000
    157      -7.1208      1.00000
    158      -7.0850      1.00000
    159      -7.0744      1.00000
    160      -7.0417      1.00000
    161      -6.9687      1.00000
    162      -6.8473      1.00000
    163      -6.8389      1.00000
    164      -6.7354      1.00000
    165      -6.6252      1.00000
    166      -6.5022      1.00000
    167      -6.4959      1.00000
    168      -6.4838      1.00000
    169      -6.4805      1.00000
    170      -6.4195      1.00000
    171      -6.3361      1.00000
    172      -6.3237      1.00000
    173      -6.2930      1.00000
    174      -6.2644      1.00000
    175      -6.2455      1.00000
    176      -6.2304      1.00000
    177      -6.2236      1.00000
    178      -6.2011      1.00000
    179      -6.1109      1.00000
    180      -6.1029      1.00000
    181      -6.0747      1.00000
    182      -5.9642      1.00000
    183      -5.9458      1.00000
    184      -5.9208      1.00000
    185      -5.8335      1.00000
    186      -5.8003      1.00000
    187      -5.7361      1.00000
    188      -5.7035      1.00000
    189      -5.6650      1.00000
    190      -5.5933      1.00000
    191      -5.5467      1.00000
    192      -5.5218      1.00000
    193      -5.5149      1.00000
    194      -5.4629      1.00000
    195      -5.3837      1.00000
    196      -5.3610      1.00000
    197      -5.3464      1.00000
    198      -5.2778      1.00000
    199      -5.2364      1.00000
    200      -5.2071      1.00000
    201      -5.1800      1.00000
    202      -5.0550      1.00000
    203      -5.0546      1.00000
    204      -5.0408      1.00000
    205      -5.0037      1.00000
    206      -4.9584      1.00000
    207      -4.9467      1.00000
    208      -4.9311      1.00000
    209      -4.8732      1.00000
    210      -4.7970      1.00000
    211      -4.7722      1.00000
    212      -4.7542      1.00000
    213      -4.7110      1.00000
    214      -4.7026      1.00000
    215      -4.6779      1.00000
    216      -4.6009      1.00000
    217      -4.5472      1.00000
    218      -4.5260      1.00000
    219      -4.5103      1.00000
    220      -4.4757      1.00000
    221      -4.4591      1.00000
    222      -4.4237      1.00000
    223      -4.3135      1.00000
    224      -3.5701      1.00000
    225      -2.3203      1.00000
    226      -1.6437      0.00000
    227      -1.4470      0.00000
    228      -1.4126      0.00000
    229      -1.1345      0.00000
    230      -1.0631      0.00000
    231      -1.0145      0.00000
    232      -0.8413      0.00000
    233      -0.8149      0.00000
    234      -0.7642      0.00000
    235      -0.7002      0.00000
    236      -0.5535      0.00000
    237      -0.5178      0.00000
    238      -0.4960      0.00000
    239      -0.4905      0.00000
    240      -0.3117      0.00000
    241      -0.2585      0.00000
    242      -0.1094      0.00000
    243      -0.0176      0.00000
    244       0.0323      0.00000
    245       0.0864      0.00000
    246       0.1383      0.00000
    247       0.1463      0.00000
    248       0.1494      0.00000
    249       0.2759      0.00000
    250       0.2961      0.00000
    251       0.4749      0.00000
    252       0.4983      0.00000
    253       0.5599      0.00000
    254       0.6442      0.00000
    255       0.6906      0.00000
    256       0.7023      0.00000
    257       0.7321      0.00000
    258       0.7543      0.00000
    259       0.8158      0.00000
    260       0.9843      0.00000
    261       1.0099      0.00000
    262       1.0276      0.00000
    263       1.0457      0.00000
    264       1.0748      0.00000
    265       1.1549      0.00000
    266       1.1668      0.00000
    267       1.2273      0.00000
    268       1.2782      0.00000
    269       1.3724      0.00000
    270       1.3930      0.00000
    271       1.4344      0.00000
    272       1.4778      0.00000
    273       1.5535      0.00000
    274       1.8193      0.00000
    275       1.9502      0.00000
    276       2.0062      0.00000
    277       2.0729      0.00000
    278       2.1599      0.00000
    279       2.2319      0.00000
    280       2.2578      0.00000
    281       2.2698      0.00000
    282       2.3253      0.00000
    283       2.3726      0.00000
    284       2.3945      0.00000
    285       2.4672      0.00000
    286       2.5247      0.00000
    287       2.6631      0.00000
    288       2.7444      0.00000
    289       2.7659      0.00000
    290       2.7835      0.00000
    291       2.7925      0.00000
    292       2.8258      0.00000
    293       2.8342      0.00000
    294       2.9842      0.00000
    295       3.0255      0.00000
    296       3.0484      0.00000
    297       3.0997      0.00000
    298       3.1187      0.00000
    299       3.2579      0.00000
    300       3.3410      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -47.4378      1.00000
      2     -46.1597      1.00000
      3     -46.1028      1.00000
      4     -44.2950      1.00000
      5     -44.2806      1.00000
      6     -44.2697      1.00000
      7     -44.2261      1.00000
      8     -44.1992      1.00000
      9     -44.1858      1.00000
     10     -44.0962      1.00000
     11     -44.0628      1.00000
     12     -43.9920      1.00000
     13     -43.9651      1.00000
     14     -43.9540      1.00000
     15     -43.8949      1.00000
     16     -43.8850      1.00000
     17     -43.8754      1.00000
     18     -43.7069      1.00000
     19     -25.4702      1.00000
     20     -25.3884      1.00000
     21     -25.3433      1.00000
     22     -25.2735      1.00000
     23     -25.2501      1.00000
     24     -25.1991      1.00000
     25     -25.1550      1.00000
     26     -25.1190      1.00000
     27     -25.1113      1.00000
     28     -25.0591      1.00000
     29     -24.9995      1.00000
     30     -24.9558      1.00000
     31     -23.1999      1.00000
     32     -23.1329      1.00000
     33     -23.0811      1.00000
     34     -23.0801      1.00000
     35     -23.0123      1.00000
     36     -22.9532      1.00000
     37     -22.9376      1.00000
     38     -22.9145      1.00000
     39     -22.9136      1.00000
     40     -22.8132      1.00000
     41     -22.7842      1.00000
     42     -22.7561      1.00000
     43     -21.1829      1.00000
     44     -20.9601      1.00000
     45     -20.5512      1.00000
     46     -20.3135      1.00000
     47     -19.7387      1.00000
     48     -19.7252      1.00000
     49     -19.5446      1.00000
     50     -19.4938      1.00000
     51     -19.4917      1.00000
     52     -19.4851      1.00000
     53     -17.4570      1.00000
     54     -17.4227      1.00000
     55     -17.2407      1.00000
     56     -17.1966      1.00000
     57     -17.1923      1.00000
     58     -17.1697      1.00000
     59     -16.8137      1.00000
     60     -16.8042      1.00000
     61     -16.6327      1.00000
     62     -16.5778      1.00000
     63     -16.5769      1.00000
     64     -16.5688      1.00000
     65     -14.7857      1.00000
     66     -14.6788      1.00000
     67     -14.5521      1.00000
     68     -14.5232      1.00000
     69     -14.4658      1.00000
     70     -14.4343      1.00000
     71     -14.3998      1.00000
     72     -13.3114      1.00000
     73     -13.2893      1.00000
     74     -13.1234      1.00000
     75     -13.0767      1.00000
     76     -13.0669      1.00000
     77     -13.0528      1.00000
     78     -12.8339      1.00000
     79     -12.5744      1.00000
     80     -12.5596      1.00000
     81     -12.4972      1.00000
     82     -12.3962      1.00000
     83     -12.3576      1.00000
     84     -11.9871      1.00000
     85     -11.9097      1.00000
     86     -11.7935      1.00000
     87     -11.7575      1.00000
     88     -11.7063      1.00000
     89     -11.6786      1.00000
     90     -11.1779      1.00000
     91     -11.1136      1.00000
     92     -11.0596      1.00000
     93     -10.9979      1.00000
     94     -10.7997      1.00000
     95     -10.7906      1.00000
     96     -10.7833      1.00000
     97     -10.7246      1.00000
     98     -10.6290      1.00000
     99     -10.5779      1.00000
    100     -10.5748      1.00000
    101     -10.5538      1.00000
    102     -10.4734      1.00000
    103     -10.2580      1.00000
    104     -10.1890      1.00000
    105     -10.1528      1.00000
    106     -10.1344      1.00000
    107     -10.1149      1.00000
    108     -10.0374      1.00000
    109     -10.0251      1.00000
    110      -9.9532      1.00000
    111      -9.8723      1.00000
    112      -9.8208      1.00000
    113      -9.8019      1.00000
    114      -9.5686      1.00000
    115      -9.4556      1.00000
    116      -9.2862      1.00000
    117      -9.2607      1.00000
    118      -9.1945      1.00000
    119      -9.1634      1.00000
    120      -9.1182      1.00000
    121      -9.0867      1.00000
    122      -9.0770      1.00000
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    286       2.6926      0.00000
    287       2.7646      0.00000
    288       2.7754      0.00000
    289       2.8118      0.00000
    290       2.8467      0.00000
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    297       3.2047      0.00000
    298       3.2511      0.00000
    299       3.3758      0.00000
    300       3.4335      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
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      2     -46.1597      1.00000
      3     -46.1028      1.00000
      4     -44.2950      1.00000
      5     -44.2806      1.00000
      6     -44.2697      1.00000
      7     -44.2261      1.00000
      8     -44.1992      1.00000
      9     -44.1858      1.00000
     10     -44.0962      1.00000
     11     -44.0628      1.00000
     12     -43.9920      1.00000
     13     -43.9651      1.00000
     14     -43.9540      1.00000
     15     -43.8949      1.00000
     16     -43.8850      1.00000
     17     -43.8754      1.00000
     18     -43.7069      1.00000
     19     -25.4702      1.00000
     20     -25.3884      1.00000
     21     -25.3433      1.00000
     22     -25.2735      1.00000
     23     -25.2501      1.00000
     24     -25.1991      1.00000
     25     -25.1550      1.00000
     26     -25.1190      1.00000
     27     -25.1113      1.00000
     28     -25.0591      1.00000
     29     -24.9995      1.00000
     30     -24.9558      1.00000
     31     -23.1999      1.00000
     32     -23.1329      1.00000
     33     -23.0811      1.00000
     34     -23.0801      1.00000
     35     -23.0123      1.00000
     36     -22.9532      1.00000
     37     -22.9376      1.00000
     38     -22.9145      1.00000
     39     -22.9136      1.00000
     40     -22.8132      1.00000
     41     -22.7842      1.00000
     42     -22.7561      1.00000
     43     -21.1829      1.00000
     44     -20.9601      1.00000
     45     -20.5512      1.00000
     46     -20.3135      1.00000
     47     -19.7387      1.00000
     48     -19.7252      1.00000
     49     -19.5446      1.00000
     50     -19.4942      1.00000
     51     -19.4913      1.00000
     52     -19.4851      1.00000
     53     -17.4565      1.00000
     54     -17.4227      1.00000
     55     -17.2428      1.00000
     56     -17.1988      1.00000
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     58     -17.1697      1.00000
     59     -16.8137      1.00000
     60     -16.8042      1.00000
     61     -16.6327      1.00000
     62     -16.5781      1.00000
     63     -16.5767      1.00000
     64     -16.5687      1.00000
     65     -14.7758      1.00000
     66     -14.6786      1.00000
     67     -14.5939      1.00000
     68     -14.4932      1.00000
     69     -14.4650      1.00000
     70     -14.4336      1.00000
     71     -14.3997      1.00000
     72     -13.3120      1.00000
     73     -13.2894      1.00000
     74     -13.1285      1.00000
     75     -13.0795      1.00000
     76     -13.0609      1.00000
     77     -13.0525      1.00000
     78     -12.7614      1.00000
     79     -12.7051      1.00000
     80     -12.5615      1.00000
     81     -12.4355      1.00000
     82     -12.3944      1.00000
     83     -12.3585      1.00000
     84     -11.9795      1.00000
     85     -11.9094      1.00000
     86     -11.8205      1.00000
     87     -11.7412      1.00000
     88     -11.7029      1.00000
     89     -11.6786      1.00000
     90     -11.2041      1.00000
     91     -11.1062      1.00000
     92     -11.0145      1.00000
     93     -10.9735      1.00000
     94     -10.8483      1.00000
     95     -10.7931      1.00000
     96     -10.7715      1.00000
     97     -10.7690      1.00000
     98     -10.6169      1.00000
     99     -10.5879      1.00000
    100     -10.5588      1.00000
    101     -10.5467      1.00000
    102     -10.4598      1.00000
    103     -10.2707      1.00000
    104     -10.1861      1.00000
    105     -10.1608      1.00000
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    111      -9.9264      1.00000
    112      -9.8191      1.00000
    113      -9.7681      1.00000
    114      -9.5711      1.00000
    115      -9.4597      1.00000
    116      -9.2807      1.00000
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    120      -9.1146      1.00000
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    231      -0.9801      0.00000
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    245       0.0592      0.00000
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    256       0.6982      0.00000
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    258       0.7484      0.00000
    259       0.8533      0.00000
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    261       1.0130      0.00000
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    266       1.2220      0.00000
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    268       1.3623      0.00000
    269       1.3688      0.00000
    270       1.3804      0.00000
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    278       2.0256      0.00000
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    280       2.1736      0.00000
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    294       3.0123      0.00000
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    296       3.1813      0.00000
    297       3.1988      0.00000
    298       3.2304      0.00000
    299       3.2737      0.00000
    300       3.4612      0.00000

 k-point     4 :       0.5000    0.5000   -0.0000
  band No.  band energies     occupation 
      1     -47.4378      1.00000
      2     -46.1597      1.00000
      3     -46.1028      1.00000
      4     -44.2950      1.00000
      5     -44.2806      1.00000
      6     -44.2697      1.00000
      7     -44.2261      1.00000
      8     -44.1992      1.00000
      9     -44.1858      1.00000
     10     -44.0962      1.00000
     11     -44.0628      1.00000
     12     -43.9920      1.00000
     13     -43.9651      1.00000
     14     -43.9540      1.00000
     15     -43.8949      1.00000
     16     -43.8850      1.00000
     17     -43.8754      1.00000
     18     -43.7069      1.00000
     19     -25.4702      1.00000
     20     -25.3883      1.00000
     21     -25.3433      1.00000
     22     -25.2735      1.00000
     23     -25.2501      1.00000
     24     -25.1991      1.00000
     25     -25.1550      1.00000
     26     -25.1190      1.00000
     27     -25.1113      1.00000
     28     -25.0591      1.00000
     29     -24.9995      1.00000
     30     -24.9558      1.00000
     31     -23.1999      1.00000
     32     -23.1329      1.00000
     33     -23.0811      1.00000
     34     -23.0801      1.00000
     35     -23.0123      1.00000
     36     -22.9532      1.00000
     37     -22.9376      1.00000
     38     -22.9145      1.00000
     39     -22.9136      1.00000
     40     -22.8132      1.00000
     41     -22.7842      1.00000
     42     -22.7561      1.00000
     43     -21.1829      1.00000
     44     -20.9601      1.00000
     45     -20.5512      1.00000
     46     -20.3135      1.00000
     47     -19.7387      1.00000
     48     -19.7252      1.00000
     49     -19.5446      1.00000
     50     -19.4938      1.00000
     51     -19.4916      1.00000
     52     -19.4851      1.00000
     53     -17.4570      1.00000
     54     -17.4227      1.00000
     55     -17.2412      1.00000
     56     -17.1961      1.00000
     57     -17.1924      1.00000
     58     -17.1697      1.00000
     59     -16.8137      1.00000
     60     -16.8042      1.00000
     61     -16.6327      1.00000
     62     -16.5778      1.00000
     63     -16.5769      1.00000
     64     -16.5688      1.00000
     65     -14.7843      1.00000
     66     -14.6788      1.00000
     67     -14.5636      1.00000
     68     -14.5128      1.00000
     69     -14.4661      1.00000
     70     -14.4342      1.00000
     71     -14.3998      1.00000
     72     -13.3114      1.00000
     73     -13.2893      1.00000
     74     -13.1261      1.00000
     75     -13.0726      1.00000
     76     -13.0682      1.00000
     77     -13.0526      1.00000
     78     -12.8274      1.00000
     79     -12.6023      1.00000
     80     -12.5618      1.00000
     81     -12.4721      1.00000
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     83     -12.3565      1.00000
     84     -11.9873      1.00000
     85     -11.9096      1.00000
     86     -11.8012      1.00000
     87     -11.7499      1.00000
     88     -11.7069      1.00000
     89     -11.6788      1.00000
     90     -11.1797      1.00000
     91     -11.1187      1.00000
     92     -11.0514      1.00000
     93     -10.9934      1.00000
     94     -10.8312      1.00000
     95     -10.7878      1.00000
     96     -10.7542      1.00000
     97     -10.7324      1.00000
     98     -10.6287      1.00000
     99     -10.5778      1.00000
    100     -10.5748      1.00000
    101     -10.5516      1.00000
    102     -10.4738      1.00000
    103     -10.2585      1.00000
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    105     -10.1603      1.00000
    106     -10.1439      1.00000
    107     -10.0986      1.00000
    108     -10.0380      1.00000
    109     -10.0203      1.00000
    110      -9.9550      1.00000
    111      -9.8795      1.00000
    112      -9.8232      1.00000
    113      -9.7953      1.00000
    114      -9.5683      1.00000
    115      -9.4574      1.00000
    116      -9.2859      1.00000
    117      -9.2552      1.00000
    118      -9.2006      1.00000
    119      -9.1669      1.00000
    120      -9.1218      1.00000
    121      -9.0816      1.00000
    122      -9.0730      1.00000
    123      -9.0601      1.00000
    124      -9.0304      1.00000
    125      -8.9872      1.00000
    126      -8.9607      1.00000
    127      -8.9170      1.00000
    128      -8.9098      1.00000
    129      -8.8788      1.00000
    130      -8.8731      1.00000
    131      -8.8548      1.00000
    132      -8.8376      1.00000
    133      -8.8176      1.00000
    134      -8.7954      1.00000
    135      -8.7771      1.00000
    136      -8.7496      1.00000
    137      -8.6814      1.00000
    138      -8.5176      1.00000
    139      -8.5091      1.00000
    140      -8.3465      1.00000
    141      -8.2872      1.00000
    142      -8.2845      1.00000
    143      -8.2729      1.00000
    144      -8.2275      1.00000
    145      -8.0875      1.00000
    146      -7.9759      1.00000
    147      -7.8260      1.00000
    148      -7.7596      1.00000
    149      -7.7123      1.00000
    150      -7.5325      1.00000
    151      -7.4676      1.00000
    152      -7.4600      1.00000
    153      -7.3484      1.00000
    154      -7.3261      1.00000
    155      -7.2432      1.00000
    156      -7.1528      1.00000
    157      -7.1186      1.00000
    158      -7.0718      1.00000
    159      -7.0635      1.00000
    160      -7.0421      1.00000
    161      -7.0082      1.00000
    162      -6.8476      1.00000
    163      -6.8403      1.00000
    164      -6.7301      1.00000
    165      -6.6206      1.00000
    166      -6.4953      1.00000
    167      -6.4916      1.00000
    168      -6.4813      1.00000
    169      -6.4737      1.00000
    170      -6.4198      1.00000
    171      -6.3359      1.00000
    172      -6.3208      1.00000
    173      -6.3086      1.00000
    174      -6.2672      1.00000
    175      -6.2464      1.00000
    176      -6.2381      1.00000
    177      -6.2232      1.00000
    178      -6.1967      1.00000
    179      -6.1099      1.00000
    180      -6.1030      1.00000
    181      -6.0716      1.00000
    182      -5.9627      1.00000
    183      -5.9447      1.00000
    184      -5.9198      1.00000
    185      -5.8355      1.00000
    186      -5.7973      1.00000
    187      -5.7365      1.00000
    188      -5.7076      1.00000
    189      -5.6646      1.00000
    190      -5.5939      1.00000
    191      -5.5434      1.00000
    192      -5.5267      1.00000
    193      -5.5165      1.00000
    194      -5.4645      1.00000
    195      -5.3759      1.00000
    196      -5.3598      1.00000
    197      -5.3442      1.00000
    198      -5.2788      1.00000
    199      -5.2507      1.00000
    200      -5.2152      1.00000
    201      -5.1740      1.00000
    202      -5.0669      1.00000
    203      -5.0371      1.00000
    204      -5.0213      1.00000
    205      -5.0065      1.00000
    206      -4.9802      1.00000
    207      -4.9235      1.00000
    208      -4.9151      1.00000
    209      -4.8677      1.00000
    210      -4.8117      1.00000
    211      -4.7724      1.00000
    212      -4.7514      1.00000
    213      -4.7044      1.00000
    214      -4.6971      1.00000
    215      -4.6730      1.00000
    216      -4.6279      1.00000
    217      -4.5445      1.00000
    218      -4.5233      1.00000
    219      -4.5149      1.00000
    220      -4.4708      1.00000
    221      -4.4606      1.00000
    222      -4.4414      1.00000
    223      -4.3135      1.00000
    224      -3.5716      1.00000
    225      -2.2873      1.00000
    226      -1.6479      0.00000
    227      -1.4884      0.00000
    228      -1.4117      0.00000
    229      -1.2579      0.00000
    230      -0.9945      0.00000
    231      -0.9607      0.00000
    232      -0.8573      0.00000
    233      -0.7793      0.00000
    234      -0.7120      0.00000
    235      -0.6765      0.00000
    236      -0.5966      0.00000
    237      -0.5051      0.00000
    238      -0.4974      0.00000
    239      -0.4667      0.00000
    240      -0.3386      0.00000
    241      -0.3093      0.00000
    242      -0.1093      0.00000
    243      -0.0181      0.00000
    244       0.0059      0.00000
    245       0.0608      0.00000
    246       0.1414      0.00000
    247       0.1504      0.00000
    248       0.2080      0.00000
    249       0.2721      0.00000
    250       0.3047      0.00000
    251       0.4773      0.00000
    252       0.4889      0.00000
    253       0.5695      0.00000
    254       0.6478      0.00000
    255       0.6993      0.00000
    256       0.7046      0.00000
    257       0.7161      0.00000
    258       0.7283      0.00000
    259       0.8385      0.00000
    260       0.9729      0.00000
    261       1.0139      0.00000
    262       1.0284      0.00000
    263       1.0430      0.00000
    264       1.0975      0.00000
    265       1.1841      0.00000
    266       1.2016      0.00000
    267       1.2796      0.00000
    268       1.3546      0.00000
    269       1.3748      0.00000
    270       1.4007      0.00000
    271       1.4311      0.00000
    272       1.4468      0.00000
    273       1.4670      0.00000
    274       1.7729      0.00000
    275       1.8222      0.00000
    276       1.8816      0.00000
    277       1.9927      0.00000
    278       2.0298      0.00000
    279       2.0719      0.00000
    280       2.1677      0.00000
    281       2.2557      0.00000
    282       2.3131      0.00000
    283       2.3423      0.00000
    284       2.5038      0.00000
    285       2.6426      0.00000
    286       2.7035      0.00000
    287       2.7642      0.00000
    288       2.7842      0.00000
    289       2.8095      0.00000
    290       2.8379      0.00000
    291       2.9167      0.00000
    292       2.9458      0.00000
    293       2.9538      0.00000
    294       2.9619      0.00000
    295       3.0623      0.00000
    296       3.1363      0.00000
    297       3.2325      0.00000
    298       3.2727      0.00000
    299       3.3390      0.00000
    300       3.4176      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
-42.316   0.006  -0.014  11.788  -0.003   0.007  -0.002  -0.003
  0.006 -42.277   0.008  -0.003  11.772  -0.003  -0.001   0.009
 -0.014   0.008 -42.311   0.007  -0.003  11.786  -0.004  -0.001
 11.788  -0.003   0.007   3.747   0.001  -0.005  -0.005   0.001
 -0.003  11.772  -0.003   0.001   3.752   0.001   0.001   0.001
  0.007  -0.003  11.786  -0.005   0.001   3.751   0.007   0.001
 -0.002  -0.001  -0.004  -0.005   0.001   0.007  -8.096   0.008
 -0.003   0.009  -0.001   0.001   0.001   0.001   0.008  -8.000
 -0.001  -0.004  -0.005  -0.002   0.001   0.005   0.093   0.003
 -0.001  -0.012  -0.001   0.001  -0.001  -0.000   0.001   0.104
 -0.014   0.001  -0.001   0.002  -0.000  -0.005  -0.073  -0.005
 -0.002  -0.001  -0.004  -0.005   0.001   0.006  -8.550   0.008
 -0.003   0.009  -0.001   0.001   0.000   0.001   0.008  -8.454
 -0.001  -0.004  -0.005  -0.002   0.001   0.005   0.093   0.003
 -0.001  -0.012  -0.001   0.001  -0.001  -0.000   0.000   0.105
 -0.014   0.001  -0.001   0.002  -0.000  -0.004  -0.073  -0.005
 -0.004   0.001   0.004  -0.005   0.000   0.008   0.003  -0.001
 -0.007   0.002   0.008  -0.013   0.000   0.019   0.007  -0.003
 pseudopotential strength for first ion, spin component:           2
-40.580   0.014  -0.062  10.848  -0.007   0.033  -0.001  -0.004
  0.014 -40.552   0.008  -0.007  10.836  -0.004   0.000   0.007
 -0.062   0.008 -40.540   0.033  -0.004  10.827   0.006   0.000
 10.848  -0.007   0.033   4.118   0.002  -0.013  -0.004   0.002
 -0.007  10.836  -0.004   0.002   4.122   0.002  -0.000   0.001
  0.033  -0.004  10.827  -0.013   0.002   4.128  -0.001  -0.000
 -0.001   0.000   0.006  -0.004  -0.000  -0.001  -6.518  -0.002
 -0.004   0.007   0.000   0.002   0.001  -0.000  -0.002  -6.641
 -0.004  -0.004  -0.005   0.000   0.001   0.004  -0.128   0.001
  0.000  -0.005  -0.005  -0.000  -0.004   0.002   0.013  -0.229
 -0.008  -0.000   0.005  -0.002   0.000  -0.006   0.131  -0.007
 -0.001   0.000   0.006  -0.004  -0.000  -0.001  -6.974  -0.002
 -0.004   0.007   0.000   0.002   0.001  -0.000  -0.002  -7.096
 -0.004  -0.004  -0.005   0.000   0.001   0.003  -0.129   0.001
  0.000  -0.005  -0.005  -0.000  -0.004   0.002   0.013  -0.229
 -0.008  -0.000   0.005  -0.002   0.000  -0.006   0.131  -0.007
 -0.005   0.002   0.003  -0.005  -0.000   0.008   0.017  -0.004
 -0.010   0.004   0.005  -0.012  -0.000   0.019   0.035  -0.008
 total augmentation occupancy for first ion, spin component:           1
  1.989   0.000  -0.001  -0.047   0.000  -0.005  -0.003   0.001   0.001  -0.001  -0.009   0.008  -0.000   0.002   0.001   0.007
  0.000   1.988  -0.000   0.000  -0.050  -0.000  -0.001   0.003  -0.001  -0.013   0.001   0.001  -0.005   0.001   0.013  -0.001
 -0.001  -0.000   1.990  -0.005  -0.000  -0.042  -0.007  -0.001  -0.004   0.002  -0.002  -0.002   0.001  -0.001  -0.001   0.006
 -0.047   0.000  -0.005   0.158  -0.003   0.028   0.159   0.016   0.137  -0.036  -0.211  -0.198  -0.016  -0.158   0.037   0.227
  0.000  -0.050  -0.000  -0.003   0.175   0.004  -0.028   0.038  -0.026  -0.116   0.013   0.030  -0.023   0.028   0.114  -0.014
 -0.005  -0.000  -0.042   0.028   0.004   0.130  -0.416  -0.039  -0.254   0.051   0.112   0.479   0.040   0.296  -0.051  -0.163
 -0.003  -0.001  -0.007   0.159  -0.028  -0.416   5.400   0.148   0.100  -0.218   0.168  -4.867  -0.191  -0.977   0.269   0.584
  0.001   0.003  -0.001   0.016   0.038  -0.039   0.148   5.605   0.012  -0.325  -0.155  -0.192  -5.856  -0.022  -1.014   0.133
  0.001  -0.001  -0.004   0.137  -0.026  -0.254   0.100   0.012   5.428  -0.073   0.040  -0.967  -0.021  -4.196   0.113   0.465
 -0.001  -0.013   0.002  -0.036  -0.116   0.051  -0.218  -0.325  -0.073   6.133   0.333   0.267  -1.021   0.112  -4.956  -0.311
 -0.009   0.001  -0.002  -0.211   0.013   0.112   0.168  -0.155   0.040   0.333   4.912   0.586   0.133   0.473  -0.311  -3.651
  0.008   0.001  -0.002  -0.198   0.030   0.479  -4.867  -0.192  -0.967   0.267   0.586   5.188   0.225   1.633  -0.311  -1.152
 -0.000  -0.005   0.001  -0.016  -0.023   0.040  -0.191  -5.856  -0.021  -1.021   0.133   0.225   6.735   0.031   2.009  -0.120
  0.002   0.001  -0.001  -0.158   0.028   0.296  -0.977  -0.022  -4.196   0.112   0.473   1.633   0.031   3.975  -0.143  -0.850
  0.001   0.013  -0.001   0.037   0.114  -0.051   0.269  -1.014   0.113  -4.956  -0.311  -0.311   2.009  -0.143   4.786   0.301
  0.007  -0.001   0.006   0.227  -0.014  -0.163   0.584   0.133   0.465  -0.311  -3.651  -1.152  -0.120  -0.850   0.301   3.392
  0.057  -0.007  -0.068   0.079  -0.001  -0.107  -0.384   0.004   0.071  -0.051   0.105   0.342  -0.014   0.064   0.101  -0.115
 -0.030   0.004   0.037  -0.003   0.000   0.004   0.047   0.033  -0.105  -0.027  -0.016  -0.043  -0.027   0.031   0.002   0.022
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.000  -0.000  -0.005   0.000  -0.000   0.000  -0.001  -0.001   0.001   0.001  -0.001   0.001   0.000  -0.000  -0.001
  0.000  -0.002  -0.000   0.000  -0.005  -0.000   0.001   0.001  -0.000   0.001  -0.001  -0.001  -0.000   0.000  -0.001   0.001
 -0.000  -0.000  -0.001  -0.000  -0.000  -0.005   0.003   0.001  -0.001  -0.002   0.003  -0.001  -0.001   0.002   0.002  -0.003
 -0.005   0.000  -0.000   0.011  -0.000   0.003  -0.014   0.005  -0.001  -0.007  -0.015   0.013  -0.003   0.004   0.004   0.004
  0.000  -0.005  -0.000  -0.000   0.012   0.000  -0.002   0.012  -0.003  -0.006   0.003   0.001  -0.008   0.001   0.002  -0.001
 -0.000  -0.000  -0.005   0.003   0.000   0.007  -0.008  -0.009   0.003   0.016  -0.040  -0.007   0.006  -0.010  -0.009   0.028
  0.000   0.001   0.003  -0.014  -0.002  -0.008   1.920  -0.021  -1.561   0.002   1.270  -0.683   0.004   0.949   0.013  -0.744
 -0.001   0.001   0.001   0.005   0.012  -0.009  -0.021   0.702  -0.019  -2.485  -0.112   0.005  -0.027   0.013   1.505   0.080
 -0.001  -0.000  -0.001  -0.001  -0.003   0.003  -1.561  -0.019   3.146   0.061   0.908   0.959   0.013  -1.441  -0.037  -0.552
  0.001   0.001  -0.002  -0.007  -0.006   0.016   0.002  -2.485   0.061   3.399   0.174   0.009   1.499  -0.039  -1.660  -0.126
  0.001  -0.001   0.003  -0.015   0.003  -0.040   1.270  -0.112   0.908   0.174   2.972  -0.740   0.081  -0.543  -0.127  -1.300
 -0.001  -0.001  -0.001   0.013   0.001  -0.007  -0.683   0.005   0.959   0.009  -0.740   0.094  -0.002  -0.629  -0.008   0.480
  0.001  -0.000  -0.001  -0.003  -0.008   0.006   0.004  -0.027   0.013   1.499   0.081  -0.002  -0.281  -0.009  -0.964  -0.055
  0.000   0.000   0.002   0.004   0.001  -0.010   0.949   0.013  -1.441  -0.039  -0.543  -0.629  -0.009   0.611   0.025   0.359
 -0.000  -0.001   0.002   0.004   0.002  -0.009   0.013   1.505  -0.037  -1.660  -0.127  -0.008  -0.964   0.025   0.764   0.085
 -0.001   0.001  -0.003   0.004  -0.001   0.028  -0.744   0.080  -0.552  -0.126  -1.300   0.480  -0.055   0.359   0.085   0.511
  0.001   0.001  -0.006  -0.005   0.001   0.014  -0.279  -0.033   0.197   0.080   0.073   0.224   0.019  -0.054  -0.051  -0.083
 -0.000  -0.000   0.002   0.003   0.000  -0.006   0.066   0.022  -0.112  -0.046  -0.022  -0.070  -0.011   0.036   0.025   0.031


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.285   6.309   4.091  10.685
  2        0.299   6.351   4.028  10.677
  3        0.287   6.311   4.093  10.691
  4        0.295   6.324   4.108  10.727
  5        0.351   6.479   4.268  11.099
  6        0.295   6.324   4.106  10.725
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.639   0.048   0.000   0.686
 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        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.639   0.048   0.000   0.686
 24        0.641   0.047   0.000   0.688
 25        0.642   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.627   0.119   0.000   0.746
 32        0.636   0.046   0.000   0.682
 33        0.641   0.043   0.000   0.684
 34        0.640   0.043   0.000   0.684
 35        0.641   0.043   0.000   0.685
 36        0.871   1.768   0.000   2.639
 37        0.872   1.769   0.000   2.641
 38        0.871   1.768   0.000   2.639
 39        0.871   1.770   0.000   2.641
 40        0.871   1.770   0.000   2.641
 41        0.871   1.768   0.000   2.639
 42        0.871   1.769   0.000   2.639
 43        0.871   1.768   0.000   2.639
 44        0.870   1.770   0.000   2.640
 45        0.872   1.768   0.000   2.640
 46        0.871   1.768   0.000   2.639
 47        0.871   1.770   0.000   2.641
 48        0.871   1.770   0.000   2.641
 49        0.871   1.769   0.000   2.641
 50        0.871   1.768   0.000   2.639
 51        0.871   1.769   0.000   2.640
 52        0.872   1.768   0.000   2.640
 53        0.871   1.768   0.000   2.639
 54        0.871   1.769   0.000   2.640
 55        0.871   1.768   0.000   2.640
 56        0.871   1.770   0.000   2.641
 57        0.871   1.769   0.000   2.640
 58        0.871   1.768   0.000   2.639
 59        0.871   1.770   0.000   2.640
 60        0.861   1.696   0.000   2.557
 61        0.866   1.770   0.000   2.636
 62        0.862   1.698   0.000   2.560
 63        0.867   1.772   0.000   2.639
 64        0.861   1.695   0.000   2.556
 65        0.866   1.770   0.000   2.636
 66        0.860   1.703   0.000   2.563
 67        0.866   1.772   0.000   2.639
 68        0.860   1.703   0.000   2.564
 69        0.866   1.771   0.000   2.638
 70        0.862   1.697   0.000   2.559
 71        0.866   1.772   0.000   2.638
 72        0.860   1.704   0.000   2.563
 73        0.866   1.772   0.000   2.638
 74        0.862   1.697   0.000   2.559
 75        0.866   1.772   0.000   2.638
 76        0.860   1.704   0.000   2.564
 77        0.866   1.772   0.000   2.638
 78        0.862   1.700   0.000   2.562
 79        0.866   1.772   0.000   2.638
 80        0.862   1.696   0.000   2.558
 81        0.866   1.771   0.000   2.637
 82        0.862   1.700   0.000   2.562
 83        0.867   1.773   0.000   2.640
 84        0.841   1.807   0.000   2.648
 85        1.569   3.579   0.000   5.148
 86        1.574   3.579   0.000   5.153
 87        1.570   3.579   0.000   5.149
 88        1.569   3.580   0.000   5.149
 89        1.571   3.583   0.000   5.154
 90        1.571   3.580   0.000   5.151
 91        1.571   3.582   0.000   5.153
 92        1.571   3.579   0.000   5.150
 93        1.570   3.579   0.000   5.148
 94        1.574   3.581   0.000   5.155
 95        1.571   3.580   0.000   5.151
 96        1.569   3.579   0.000   5.148
 97        1.569   3.580   0.000   5.149
 98        1.571   3.584   0.000   5.155
 99        1.571   3.580   0.000   5.151
100        1.569   3.578   0.000   5.147
101        1.574   3.583   0.000   5.157
102        1.570   3.580   0.000   5.151
103        1.572   3.580   0.000   5.152
104        1.570   3.579   0.000   5.150
105        1.569   3.577   0.000   5.146
106        1.571   3.583   0.000   5.154
107        1.571   3.579   0.000   5.150
108        1.570   3.579   0.000   5.149
109        1.568   3.470   0.000   5.038
110        1.569   3.464   0.000   5.033
111        1.571   3.507   0.000   5.078
112        1.617   3.314   0.000   4.931
------------------------------------------------
tot      106.884 225.116  24.693 356.693
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.827   2.870
  2        0.019   0.021   2.565   2.605
  3        0.022   0.019   2.809   2.851
  4        0.020   0.019   2.703   2.742
  5        0.001   0.002   0.240   0.242
  6        0.021   0.019   2.706   2.745
  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        0.008   0.001   0.000   0.008
 32       -0.000  -0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36        0.000   0.003   0.000   0.003
 37        0.000   0.003   0.000   0.004
 38        0.000   0.002   0.000   0.002
 39       -0.000  -0.001   0.000  -0.001
 40       -0.000  -0.002   0.000  -0.002
 41       -0.000   0.001   0.000   0.001
 42       -0.000  -0.001   0.000  -0.002
 43       -0.000   0.001   0.000   0.001
 44       -0.000  -0.001   0.000  -0.002
 45        0.000   0.004   0.000   0.004
 46        0.000   0.003   0.000   0.003
 47        0.000   0.003   0.000   0.004
 48       -0.000  -0.001   0.000  -0.001
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000   0.001   0.000   0.001
 51        0.000   0.003   0.000   0.003
 52        0.000   0.004   0.000   0.004
 53        0.000   0.003   0.000   0.003
 54        0.000   0.003   0.000   0.004
 55        0.000   0.002   0.000   0.002
 56        0.000   0.003   0.000   0.003
 57       -0.000  -0.002   0.000  -0.002
 58       -0.000   0.001   0.000   0.001
 59       -0.000  -0.002   0.000  -0.002
 60        0.003   0.018   0.000   0.022
 61       -0.001  -0.005   0.000  -0.006
 62        0.003   0.018   0.000   0.021
 63       -0.001  -0.006   0.000  -0.007
 64        0.004   0.023   0.000   0.027
 65       -0.001  -0.003   0.000  -0.003
 66        0.001   0.004   0.000   0.005
 67       -0.000   0.002   0.000   0.002
 68        0.001   0.002   0.000   0.004
 69       -0.000   0.003   0.000   0.003
 70        0.004   0.020   0.000   0.024
 71       -0.001  -0.001   0.000  -0.002
 72        0.001   0.004   0.000   0.005
 73       -0.000   0.002   0.000   0.001
 74        0.004   0.020   0.000   0.024
 75       -0.001  -0.001   0.000  -0.002
 76        0.001   0.002   0.000   0.004
 77       -0.000   0.002   0.000   0.002
 78        0.003   0.020   0.000   0.024
 79       -0.001  -0.006   0.000  -0.007
 80        0.005   0.025   0.000   0.029
 81       -0.001  -0.003   0.000  -0.004
 82        0.004   0.022   0.000   0.025
 83       -0.001  -0.006   0.000  -0.007
 84       -0.000  -0.000   0.000  -0.001
 85        0.000  -0.009   0.000  -0.009
 86       -0.001  -0.005   0.000  -0.007
 87        0.001  -0.010   0.000  -0.009
 88        0.001  -0.011   0.000  -0.010
 89        0.000   0.018   0.000   0.018
 90        0.001  -0.011   0.000  -0.010
 91        0.000   0.009   0.000   0.009
 92        0.001  -0.010   0.000  -0.010
 93        0.001  -0.012   0.000  -0.012
 94       -0.001  -0.006   0.000  -0.008
 95        0.000  -0.013   0.000  -0.013
 96        0.001  -0.012   0.000  -0.012
 97        0.001  -0.011   0.000  -0.011
 98        0.000   0.018   0.000   0.018
 99        0.001  -0.011   0.000  -0.010
100        0.000  -0.012   0.000  -0.012
101       -0.001  -0.005   0.000  -0.007
102        0.000  -0.013   0.000  -0.012
103       -0.001  -0.006   0.000  -0.007
104        0.001  -0.009   0.000  -0.009
105        0.001  -0.009   0.000  -0.008
106        0.000   0.010   0.000   0.010
107        0.001  -0.011   0.000  -0.010
108        0.001  -0.012   0.000  -0.012
109       -0.000  -0.022   0.000  -0.022
110       -0.001  -0.023   0.000  -0.024
111        0.002   0.036   0.000   0.038
112       -0.000  -0.016   0.000  -0.016
------------------------------------------------
tot        0.145   0.114  13.851  14.110
 
    FORLOC:  cpu time    0.0646: real time    0.0646
    FORNL :  cpu time   15.2326: real time   15.2353
    STRESS:  cpu time   19.6158: real time   19.6198
    FORCOR:  cpu time    0.4025: real time    0.4027
    OFIELD:  cpu time    0.0010: real time    0.0010

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

         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)   -6.50295

 E6    (eV) :    -4.4629
 E8    (eV) :    -2.0400
 % E8        : 31.37
    FORVDW:  cpu time    0.5848: real time    0.5852

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   341.56516   341.56516   341.56516
  Ewald    1730.73789  4695.12356 16285.06192  1171.44346   -42.67263    17.02839
  Hartree 10813.49319 13269.25688 24506.37303  1093.29021    -7.98179    45.86798
  E(xc)   -2059.90914 -2058.41322 -2059.68014     0.06712    -0.11852    -0.15364
  Local  -18253.89702-23660.43276-46659.77314 -2261.44853    41.72818   -72.49192
  n-local -1128.43424 -1113.76434 -1116.43076    -0.69135    -0.67635     0.20492
  augment   718.46851   709.13211   729.82485     0.48771     1.21106     0.69638
  Kinetic  7840.91386  7819.12879  7972.87706    -3.00062     8.52806     9.03108
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -3.81836    -3.97148    -4.92546    -0.11838     0.00498    -0.00496
  -------------------------------------------------------------------------------------
  Total      -0.88014    -2.37531    -5.10746     0.02962     0.02299     0.17824
  in kB      -0.46076    -1.24349    -2.67378     0.01551     0.01203     0.09331
  external pressure =       -1.46 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     3060.48
      direct lattice vectors                 reciprocal lattice vectors
    14.343200000  0.000000000  0.000000000     0.069719449 -0.040394469  0.000016675
     7.162014606 12.361388048  0.000000000     0.000000000  0.080897064 -0.000017067
    -0.002018497  0.003641579 17.261399498     0.000000000  0.000000000  0.057932730

  length of vectors
    14.343200000 14.286300000 17.261400000     0.080576144  0.080897066  0.057932730


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.804E+03 0.498E+03 -.724E+01   0.798E+03 -.494E+03 0.698E+01   0.627E+01 -.454E+01 0.261E+00
   -.303E+01 -.690E+03 -.209E+02   0.282E+01 0.694E+03 0.208E+02   0.223E+00 -.416E+01 0.103E+00
   0.814E+03 0.501E+03 -.123E+02   -.808E+03 -.496E+03 0.119E+02   -.640E+01 -.474E+01 0.411E+00
   0.802E+03 -.517E+03 0.445E+00   -.796E+03 0.513E+03 -.440E+00   -.642E+01 0.495E+01 -.732E-02
   -.498E+02 0.601E+03 -.619E+01   0.500E+02 -.602E+03 0.618E+01   -.159E+00 0.116E+01 0.114E-01
   -.800E+03 -.501E+03 -.163E+01   0.794E+03 0.496E+03 0.164E+01   0.628E+01 0.506E+01 -.306E-02
   -.537E+02 0.778E+02 -.105E+02   0.547E+02 -.830E+02 0.132E+02   -.106E+01 0.517E+01 -.261E+01
   -.354E+02 -.855E+02 -.217E+01   0.393E+02 0.890E+02 0.488E+01   -.395E+01 -.347E+01 -.272E+01
   0.935E+02 0.867E+01 -.723E+01   -.985E+02 -.701E+01 0.981E+01   0.504E+01 -.167E+01 -.258E+01
   0.543E+02 -.796E+02 -.488E+01   -.553E+02 0.848E+02 0.742E+01   0.102E+01 -.521E+01 -.254E+01
   0.339E+02 0.852E+02 0.131E+01   -.379E+02 -.887E+02 0.134E+01   0.398E+01 0.347E+01 -.266E+01
   -.919E+02 -.651E+01 -.377E+01   0.970E+02 0.484E+01 0.633E+01   -.505E+01 0.168E+01 -.256E+01
   -.381E+02 0.836E+02 -.546E+01   0.421E+02 -.872E+02 0.289E+01   -.396E+01 0.354E+01 0.258E+01
   0.937E+02 -.843E+01 0.574E+01   -.987E+02 0.676E+01 -.831E+01   0.503E+01 0.167E+01 0.258E+01
   -.533E+02 -.785E+02 0.528E+01   0.543E+02 0.837E+02 -.775E+01   -.107E+01 -.522E+01 0.247E+01
   0.365E+02 -.859E+02 0.191E+01   -.404E+02 0.895E+02 -.455E+01   0.398E+01 -.352E+01 0.265E+01
   -.923E+02 0.972E+01 0.884E+01   0.973E+02 -.805E+01 -.114E+02   -.504E+01 -.167E+01 0.258E+01
   0.525E+02 0.786E+02 0.756E+01   -.536E+02 -.839E+02 -.100E+02   0.104E+01 0.523E+01 0.248E+01
   0.545E+02 -.791E+02 0.582E+01   -.556E+02 0.843E+02 -.840E+01   0.104E+01 -.518E+01 0.259E+01
   0.339E+02 0.854E+02 -.103E+01   -.379E+02 -.889E+02 -.163E+01   0.397E+01 0.347E+01 0.267E+01
   -.921E+02 -.703E+01 0.374E+01   0.971E+02 0.536E+01 -.630E+01   -.504E+01 0.167E+01 0.256E+01
   -.531E+02 0.780E+02 0.112E+02   0.542E+02 -.832E+02 -.138E+02   -.106E+01 0.518E+01 0.257E+01
   -.359E+02 -.855E+02 0.234E+01   0.399E+02 0.890E+02 -.505E+01   -.398E+01 -.347E+01 0.271E+01
   0.935E+02 0.887E+01 0.735E+01   -.986E+02 -.721E+01 -.993E+01   0.504E+01 -.167E+01 0.258E+01
   0.367E+02 -.854E+02 -.130E+01   -.407E+02 0.890E+02 0.387E+01   0.394E+01 -.353E+01 -.257E+01
   -.924E+02 0.950E+01 -.859E+01   0.975E+02 -.785E+01 0.112E+02   -.503E+01 -.166E+01 -.260E+01
   0.525E+02 0.787E+02 -.701E+01   -.536E+02 -.839E+02 0.950E+01   0.104E+01 0.523E+01 -.248E+01
   -.394E+02 0.825E+02 0.679E+01   0.434E+02 -.860E+02 -.422E+01   -.399E+01 0.350E+01 -.258E+01
   0.938E+02 -.814E+01 -.542E+01   -.988E+02 0.646E+01 0.798E+01   0.504E+01 0.168E+01 -.257E+01
   -.535E+02 -.783E+02 -.513E+01   0.546E+02 0.835E+02 0.761E+01   -.107E+01 -.522E+01 -.248E+01
   -.389E+02 -.128E+03 0.788E+02   0.423E+02 0.131E+03 -.856E+02   -.335E+01 -.294E+01 0.677E+01
   -.242E+02 0.531E+02 -.201E+01   0.295E+02 -.514E+02 0.231E+01   -.535E+01 -.174E+01 -.297E+00
   0.354E+02 0.221E+02 0.389E+02   -.375E+02 -.205E+02 -.437E+02   0.215E+01 -.155E+01 0.482E+01
   0.465E+02 0.134E+02 -.355E+02   -.494E+02 -.111E+02 0.396E+02   0.286E+01 -.229E+01 -.410E+01
   -.405E+01 0.703E+02 -.470E+01   0.384E+01 -.757E+02 0.514E+01   0.193E+00 0.546E+01 -.438E+00
   -.125E+03 0.163E+03 -.117E+02   0.125E+03 -.165E+03 0.122E+02   -.519E+00 0.171E+01 -.551E+00
   -.688E+02 -.190E+03 0.106E+02   0.701E+02 0.192E+03 -.991E+01   -.135E+01 -.141E+01 -.740E+00
   0.206E+03 0.307E+02 -.119E+00   -.207E+03 -.302E+02 0.720E+00   0.183E+01 -.419E+00 -.599E+00
   0.129E+03 -.173E+03 0.118E+02   -.130E+03 0.175E+03 -.114E+02   0.601E+00 -.171E+01 -.446E+00
   0.643E+02 0.189E+03 0.214E+02   -.656E+02 -.190E+03 -.207E+02   0.133E+01 0.143E+01 -.638E+00
   -.197E+03 -.247E+02 0.128E+02   0.199E+03 0.243E+02 -.122E+02   -.187E+01 0.393E+00 -.561E+00
   -.701E+02 0.184E+03 -.334E+02   0.714E+02 -.185E+03 0.328E+02   -.131E+01 0.146E+01 0.581E+00
   0.206E+03 -.291E+02 -.802E+01   -.208E+03 0.287E+02 0.748E+01   0.183E+01 0.385E+00 0.539E+00
   -.127E+03 -.168E+03 -.707E+01   0.127E+03 0.170E+03 0.663E+01   -.596E+00 -.165E+01 0.441E+00
   0.725E+02 -.193E+03 -.777E+01   -.740E+02 0.195E+03 0.701E+01   0.146E+01 -.153E+01 0.755E+00
   -.198E+03 0.338E+02 0.458E+01   0.200E+03 -.334E+02 -.517E+01   -.188E+01 -.411E+00 0.592E+00
   0.123E+03 0.168E+03 0.249E+01   -.124E+03 -.169E+03 -.300E+01   0.538E+00 0.167E+01 0.502E+00
   0.130E+03 -.171E+03 -.932E+01   -.131E+03 0.173E+03 0.880E+01   0.553E+00 -.168E+01 0.522E+00
   0.642E+02 0.189E+03 -.202E+02   -.655E+02 -.191E+03 0.196E+02   0.132E+01 0.144E+01 0.627E+00
   -.198E+03 -.262E+02 -.126E+02   0.200E+03 0.258E+02 0.120E+02   -.186E+01 0.380E+00 0.544E+00
   -.124E+03 0.164E+03 0.147E+02   0.125E+03 -.165E+03 -.153E+02   -.534E+00 0.165E+01 0.554E+00
   -.691E+02 -.191E+03 -.942E+01   0.706E+02 0.192E+03 0.864E+01   -.146E+01 -.155E+01 0.785E+00
   0.206E+03 0.315E+02 0.797E+00   -.208E+03 -.311E+02 -.139E+01   0.186E+01 -.403E+00 0.591E+00
   0.726E+02 -.192E+03 0.890E+01   -.738E+02 0.193E+03 -.828E+01   0.121E+01 -.130E+01 -.612E+00
   -.199E+03 0.329E+02 -.378E+01   0.201E+03 -.324E+02 0.439E+01   -.185E+01 -.413E+00 -.617E+00
   0.123E+03 0.168E+03 -.616E+00   -.124E+03 -.169E+03 0.115E+01   0.535E+00 0.167E+01 -.527E+00
   -.719E+02 0.180E+03 0.375E+02   0.732E+02 -.182E+03 -.369E+02   -.132E+01 0.144E+01 -.576E+00
   0.207E+03 -.281E+02 0.876E+01   -.209E+03 0.277E+02 -.821E+01   0.186E+01 0.401E+00 -.551E+00
   -.127E+03 -.168E+03 0.814E+01   0.128E+03 0.170E+03 -.770E+01   -.615E+00 -.169E+01 -.429E+00
   -.211E+03 -.945E+02 0.186E+03   0.213E+03 0.960E+02 -.191E+03   -.262E+01 -.156E+01 0.483E+01
   -.800E+02 -.379E+02 0.511E+02   0.804E+02 0.381E+02 -.517E+02   -.412E+00 -.204E+00 0.626E+00
   0.212E+03 -.911E+02 0.189E+03   -.215E+03 0.927E+02 -.194E+03   0.261E+01 -.157E+01 0.478E+01
   0.822E+02 -.344E+02 0.570E+02   -.826E+02 0.347E+02 -.576E+02   0.391E+00 -.242E+00 0.618E+00
   0.286E+01 0.237E+03 0.180E+03   -.286E+01 -.241E+03 -.185E+03   -.222E-02 0.331E+01 0.482E+01
   0.340E+01 0.916E+02 0.468E+02   -.339E+01 -.922E+02 -.475E+02   -.635E-02 0.544E+00 0.729E+00
   0.209E+03 0.758E+02 0.203E+03   -.213E+03 -.774E+02 -.208E+03   0.341E+01 0.167E+01 0.489E+01
   0.839E+02 0.250E+02 0.752E+02   -.845E+02 -.254E+02 -.761E+02   0.572E+00 0.352E+00 0.864E+00
   -.218E+03 0.859E+02 0.198E+03   0.221E+03 -.875E+02 -.202E+03   -.330E+01 0.162E+01 0.486E+01
   -.867E+02 0.324E+02 0.668E+02   0.872E+02 -.327E+02 -.677E+02   -.522E+00 0.300E+00 0.861E+00
   0.585E+01 -.235E+03 0.189E+03   -.588E+01 0.239E+03 -.193E+03   0.261E-01 -.357E+01 0.490E+01
   0.567E+01 -.879E+02 0.580E+02   -.567E+01 0.885E+02 -.589E+02   -.254E-02 -.650E+00 0.885E+00
   0.211E+03 0.779E+02 -.202E+03   -.215E+03 -.795E+02 0.207E+03   0.339E+01 0.163E+01 -.481E+01
   0.852E+02 0.280E+02 -.727E+02   -.857E+02 -.283E+02 0.735E+02   0.516E+00 0.359E+00 -.803E+00
   0.605E+01 -.236E+03 -.188E+03   -.609E+01 0.240E+03 0.193E+03   0.376E-01 -.357E+01 -.490E+01
   0.534E+01 -.891E+02 -.576E+02   -.534E+01 0.898E+02 0.585E+02   -.340E-02 -.660E+00 -.886E+00
   -.218E+03 0.851E+02 -.198E+03   0.221E+03 -.867E+02 0.203E+03   -.335E+01 0.163E+01 -.482E+01
   -.869E+02 0.323E+02 -.660E+02   0.874E+02 -.326E+02 0.668E+02   -.516E+00 0.318E+00 -.843E+00
   -.208E+03 -.888E+02 -.188E+03   0.211E+03 0.903E+02 0.192E+03   -.281E+01 -.157E+01 -.483E+01
   -.795E+02 -.360E+02 -.508E+02   0.799E+02 0.363E+02 0.515E+02   -.413E+00 -.296E+00 -.720E+00
   0.277E+01 0.236E+03 -.179E+03   -.277E+01 -.239E+03 0.184E+03   0.180E-02 0.347E+01 -.484E+01
   0.371E+01 0.924E+02 -.460E+02   -.370E+01 -.930E+02 0.468E+02   -.644E-02 0.615E+00 -.821E+00
   0.212E+03 -.903E+02 -.188E+03   -.215E+03 0.919E+02 0.193E+03   0.288E+01 -.165E+01 -.484E+01
   0.828E+02 -.349E+02 -.554E+02   -.833E+02 0.352E+02 0.561E+02   0.452E+00 -.329E+00 -.747E+00
   0.532E+02 0.157E+03 -.341E+01   -.526E+02 -.157E+03 0.344E+01   -.656E+00 -.319E+00 -.217E-01
   -.507E+03 0.150E+03 0.210E+03   0.525E+03 -.186E+03 -.204E+03   -.172E+02 0.357E+02 -.597E+01
   0.158E+03 -.423E+03 0.252E+03   -.133E+03 0.458E+03 -.246E+03   -.249E+02 -.346E+02 -.601E+01
   0.371E+03 0.372E+03 0.207E+03   -.411E+03 -.368E+03 -.201E+03   0.404E+02 -.358E+01 -.655E+01
   0.508E+03 -.164E+03 0.234E+03   -.525E+03 0.200E+03 -.228E+03   0.175E+02 -.353E+02 -.530E+01
   -.185E+03 0.396E+03 0.273E+03   0.161E+03 -.430E+03 -.269E+03   0.235E+02 0.337E+02 -.463E+01
   -.358E+03 -.367E+03 0.219E+03   0.399E+03 0.364E+03 -.212E+03   -.403E+02 0.339E+01 -.655E+01
   0.158E+03 0.388E+03 -.281E+03   -.135E+03 -.422E+03 0.276E+03   -.229E+02 0.338E+02 0.502E+01
   0.374E+03 -.372E+03 -.217E+03   -.414E+03 0.368E+03 0.211E+03   0.403E+02 0.389E+01 0.656E+01
   -.521E+03 -.152E+03 -.223E+03   0.539E+03 0.187E+03 0.217E+03   -.182E+02 -.351E+02 0.630E+01
   -.149E+03 -.414E+03 -.263E+03   0.124E+03 0.449E+03 0.259E+03   0.251E+02 -.347E+02 0.465E+01
   -.359E+03 0.367E+03 -.209E+03   0.399E+03 -.363E+03 0.202E+03   -.404E+02 -.379E+01 0.627E+01
   0.505E+03 0.151E+03 -.218E+03   -.522E+03 -.186E+03 0.212E+03   0.174E+02 0.355E+02 0.587E+01
   0.509E+03 -.164E+03 -.231E+03   -.527E+03 0.199E+03 0.226E+03   0.174E+02 -.354E+02 0.556E+01
   -.180E+03 0.393E+03 -.279E+03   0.157E+03 -.426E+03 0.275E+03   0.238E+02 0.335E+02 0.430E+01
   -.358E+03 -.369E+03 -.219E+03   0.398E+03 0.366E+03 0.213E+03   -.403E+02 0.333E+01 0.651E+01
   -.513E+03 0.146E+03 -.200E+03   0.531E+03 -.180E+03 0.193E+03   -.185E+02 0.346E+02 0.744E+01
   0.169E+03 -.424E+03 -.248E+03   -.146E+03 0.460E+03 0.242E+03   -.235E+02 -.352E+02 0.611E+01
   0.365E+03 0.370E+03 -.208E+03   -.406E+03 -.367E+03 0.201E+03   0.404E+02 -.338E+01 0.668E+01
   -.176E+03 -.432E+03 0.233E+03   0.153E+03 0.467E+03 -.225E+03   0.229E+02 -.346E+02 -.759E+01
   -.362E+03 0.375E+03 0.203E+03   0.403E+03 -.372E+03 -.196E+03   -.404E+02 -.328E+01 -.692E+01
   0.523E+03 0.144E+03 0.205E+03   -.542E+03 -.179E+03 -.199E+03   0.188E+02 0.344E+02 -.676E+01
   0.154E+03 0.384E+03 0.278E+03   -.131E+03 -.418E+03 -.273E+03   -.228E+02 0.337E+02 -.519E+01
   0.373E+03 -.371E+03 0.218E+03   -.414E+03 0.368E+03 -.212E+03   0.403E+02 0.387E+01 -.651E+01
   -.521E+03 -.150E+03 0.223E+03   0.540E+03 0.185E+03 -.216E+03   -.182E+02 -.351E+02 -.619E+01
   0.123E+01 -.129E+02 0.595E+02   -.114E+01 0.198E+02 -.661E+02   -.810E-01 -.686E+01 0.661E+01
   -.719E+01 0.330E+02 -.213E+01   0.741E+01 -.432E+02 0.218E+01   -.212E+00 0.102E+02 -.547E-01
   0.200E+02 -.736E+03 -.428E+02   -.361E+02 0.741E+03 0.757E+02   0.161E+02 -.519E+01 -.329E+02
   -.826E+02 0.866E+03 -.679E+01   0.846E+02 -.895E+03 0.695E+01   -.206E+01 0.283E+02 -.160E+00
 -----------------------------------------------------------------------------------------------
   -.938E+01 -.160E+02 0.219E+02   0.156E-12 0.568E-12 0.817E-13   0.937E+01 0.160E+02 -.218E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.76052      3.24776     12.94520         0.008852      0.003398      0.002155
      7.18675      6.18409     12.97542         0.008357      0.014736      0.004064
      5.58969      3.24977     12.94691         0.006573      0.013206     -0.000932
     12.79894      9.11101      4.31336         0.004473     -0.008238     -0.001860
     14.37466      6.05555      4.32285         0.018969     -0.024438     -0.002101
     15.91718      9.13700      4.31715         0.007169      0.004923      0.001450
     11.25206      3.97497      9.67075        -0.005610     -0.002038     -0.000767
      5.25350      7.71510      9.71476        -0.008877      0.005649      0.002625
      5.02010      0.68360      9.68006         0.002278      0.001364      0.000732
     10.30697      8.35613      1.07988        -0.005738     -0.000308     -0.004641
     16.27274      4.69926      1.08167         0.003004     -0.003375      0.005450
     16.49375     11.69439      1.05407        -0.002988      0.002622      0.002538
     12.42438      4.63727      7.55545        -0.004128      0.000122     -0.002197
     12.18484     11.69712      7.56763         0.003176      0.000909     -0.001701
     18.42824      8.42849      7.61081        -0.008332     -0.002093     -0.009607
      9.11598      7.67326     16.23844        -0.000787     -0.006138     -0.006146
      9.32796      0.68785     16.20657        -0.003774      0.001643     -0.000357
      3.10744      3.99079     16.24674        -0.002783      0.003851     -0.004414
     10.29008      8.36884      7.54200        -0.004026      0.000414      0.004433
     16.28757      4.69966      7.54713         0.000392     -0.004500     -0.002122
     16.48532     11.69679      7.57530        -0.001340      0.001940     -0.001416
     11.25702      3.94546     16.24703        -0.004282     -0.001633     -0.001014
      5.24594      7.71835     16.18304        -0.008461      0.004975     -0.004476
      5.02757      0.68577     16.20813         0.000916      0.000306     -0.001675
      9.11590      7.70446      9.65391         0.000494     -0.005202      0.005206
      9.31921      0.68074      9.68909        -0.002274      0.001819      0.000760
      3.12150      3.98661      9.64514        -0.002261      0.003150      0.006743
     12.44772      4.62761      1.08563        -0.006753     -0.001472      0.002821
     12.19271     11.69057      1.05498         0.001549      0.000915      0.002163
     18.41805      8.42610      1.02468        -0.004615     -0.001348      0.008781
      7.58767      8.37709     12.14188        -0.002163      0.002842     -0.008912
     12.35467      3.48410      4.16575        -0.012337     -0.011030     -0.002128
     10.88367      3.45539      3.14764        -0.013332      0.000350      0.001204
     10.74003      3.60223      4.92524        -0.008146      0.000691      0.001364
     11.27261      2.05601      4.19565        -0.019588     -0.003794     -0.000071
     11.04722      4.93421      9.19706        -0.000524     -0.000859     -0.003983
      4.52803      7.06513      9.22720        -0.002022      0.004500     -0.005644
      5.95645      0.38167      9.21265         0.000340      0.001484     -0.002452
     10.50341      7.39026      0.61635        -0.007005     -0.002324     -0.005312
     17.00310      5.34927      0.60169         0.000852     -0.005232     -0.002331
     15.55726     11.99784      0.58794         0.000494      0.002300     -0.003288
     11.69560      5.29925      8.02202        -0.001221      0.000065      0.000990
     13.12009     11.99992      8.03678        -0.000463      0.003469      0.003687
     18.22410      7.45772      8.06097        -0.003428      0.001474      0.000693
      9.84429      7.01597     16.71260         0.002745     -0.000724     -0.001334
      8.39230      0.38554     16.67511        -0.000198     -0.000089      0.003277
      3.30838      4.96128     16.69901        -0.003109     -0.001513      0.001411
     10.49058      7.40774      8.01370        -0.004881     -0.000694      0.005999
     17.01629      5.34991      8.02926         0.001080     -0.004033      0.002826
     15.54865     11.99996      8.04120         0.000301      0.001591      0.003227
     11.05389      4.90853     16.71398         0.004750     -0.002759      0.007430
      4.51702      7.06950     16.66772        -0.003250      0.002474      0.004317
      5.96369      0.38373     16.67579         0.000668      0.000349      0.002497
      9.84288      7.04081      9.18790         0.003643      0.000977      0.002354
      8.38439      0.38062      9.21757         0.000449      0.001562     -0.004553
      3.32255      4.95754      9.19398        -0.000987     -0.001819     -0.001862
     11.71308      5.28265      0.61865        -0.001140     -0.002291      0.001536
     13.12843     11.99558      0.58840        -0.000963      0.001063     -0.003935
     18.21334      7.45648      0.57249        -0.000976      0.000232      0.000491
      9.40693      5.41378     11.04598         0.004000     -0.001116      0.001034
     10.11868      5.80363      9.79270         0.000265     -0.001928      0.004075
      4.96939      5.40735     11.04591         0.000202      0.002506      0.001395
      4.25205      5.81438      9.80302        -0.000005     -0.000328      0.001117
      7.16829      1.58857     11.05215         0.001021      0.003289      0.001197
      7.16942      0.75773      9.81241        -0.000699     -0.001190      0.003090
     12.17002      6.94667      2.43541        -0.000910     -0.001873     -0.003377
     11.44025      6.52827      1.20922        -0.002005      0.002771     -0.002431
     16.56038      7.01150      2.41528         0.005912     -0.003568      0.000577
     17.27949      6.60054      1.17851         0.003564     -0.005036      0.005862
     14.34513     10.78538      2.41830        -0.001086      0.001390     -0.001539
     14.34321     11.61970      1.18495        -0.000121      0.004615      0.001925
     12.15716      6.95267      6.19522         0.002096     -0.000600      0.007046
     11.42440      6.54108      7.42310        -0.003435      0.003740      0.001993
     14.33927     10.78947      6.20846        -0.000149      0.001624      0.002179
     14.33543     11.62383      7.44148        -0.001506      0.002024     -0.001542
     16.56351      7.01754      6.22369         0.005884     -0.005903     -0.001333
     17.28964      6.60285      7.45486         0.001355     -0.004728     -0.004608
      9.38866      5.37549     14.88324         0.008624     -0.002178     -0.003606
     10.11669      5.77046     16.12242         0.003841     -0.002686     -0.001897
      7.17666      1.59974     14.84582         0.000330     -0.001166     -0.005484
      7.17749      0.76304     16.07960        -0.001424      0.000970     -0.002188
      4.96542      5.40516     14.85959        -0.000126      0.002706     -0.003459
      4.24055      5.81791     16.09315         0.000834     -0.000257     -0.001595
     11.31384      3.14834      4.10840        -0.014156     -0.005450      0.000795
      9.67545      4.25587     11.53650         0.008561      0.000572     -0.000217
      5.83538      6.21575     11.49602         0.001521      0.007369     -0.003966
      6.03417      1.93289     11.53390        -0.000483      0.000543     -0.001300
     11.90244      8.10937      2.92022        -0.004915     -0.002721     -0.004506
     15.70024      6.19906      2.87391         0.015920     -0.015520      0.004192
     15.47669     10.44179      2.90662         0.000420      0.010437     -0.003358
     13.01512      6.13955      5.73116         0.002730      0.000004      0.012399
     13.21154     10.43106      5.72111        -0.004059      0.003471      0.002382
     16.84652      8.16576      5.71433        -0.000942     -0.000069      0.005576
      8.51361      6.18399     14.44909         0.009692      0.003947      0.001098
      8.30820      1.95255     14.36528         0.001932      0.001038      0.004241
      4.69431      4.24840     14.36511        -0.002030      0.001888      0.002792
     11.89250      8.11393      5.70563        -0.002707     -0.003573      0.002054
     15.69605      6.20861      5.77300         0.016629     -0.014056     -0.003369
     15.47183     10.44616      5.72192         0.001800      0.009494      0.003648
      9.68549      4.24250     14.34862         0.005771     -0.001572     -0.002443
      5.81613      6.22235     14.39298         0.000732      0.008083      0.003372
      6.04529      1.94229     14.35719        -0.001750      0.002511     -0.000359
      8.58029      6.24823     11.53139         0.009734      0.004676     -0.001582
      8.30128      1.92502     11.54075         0.001552     -0.002587     -0.001069
      4.66078      4.26689     11.56059        -0.000017      0.003140      0.003480
     13.02653      6.13629      2.90725         0.001358     -0.002791     -0.011755
     13.21664     10.42811      2.90458        -0.003974      0.005157     -0.003903
     16.84337      8.16070      2.92229         0.000366      0.001001     -0.006531
      7.17207      4.20104     12.81450         0.011445      0.008515     -0.000280
     14.36534      8.14815      4.31912         0.009014      0.001728     -0.000470
      7.18418      8.03955     12.96167         0.005315      0.014660     -0.000044
     14.46237      4.48409      4.32969        -0.014684     -0.026393     -0.001301
 -----------------------------------------------------------------------------------
    total drift:                               -0.014489     -0.002910      0.005842


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -816.46782962 eV

  energy  without entropy=     -816.46782962  energy(sigma->0) =     -816.46782962
 


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


    POTLOK:  cpu time    0.4113: real time    0.4112


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


 stress matrix after NEB project (eV)
     -0.88014      0.02962      0.17824
      0.02962     -2.37531      0.02299
      0.17824      0.02299     -5.10746
  FORCES: max atom, RMS     0.031007    0.009047
  FORCE total and by dimension    0.095748    0.026393
  Stress total and by dimension    5.706942    5.107458
 writing wavefunctions
     LOOP+:  cpu time  111.7508: real time  111.8263
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.285   6.309   4.091  10.685
  2        0.299   6.351   4.028  10.677
  3        0.287   6.311   4.093  10.691
  4        0.295   6.324   4.108  10.727
  5        0.351   6.479   4.268  11.099
  6        0.295   6.324   4.106  10.725
  7        0.642   0.047   0.000   0.689
  8        0.640   0.047   0.000   0.688
  9        0.641   0.047   0.000   0.689
 10        0.642   0.047   0.000   0.689
 11        0.641   0.047   0.000   0.688
 12        0.641   0.047   0.000   0.688
 13        0.641   0.047   0.000   0.688
 14        0.642   0.047   0.000   0.689
 15        0.642   0.047   0.000   0.689
 16        0.639   0.048   0.000   0.686
 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        0.641   0.047   0.000   0.688
 21        0.642   0.047   0.000   0.689
 22        0.642   0.047   0.000   0.689
 23        0.639   0.048   0.000   0.686
 24        0.641   0.047   0.000   0.688
 25        0.642   0.047   0.000   0.689
 26        0.641   0.047   0.000   0.688
 27        0.642   0.047   0.000   0.689
 28        0.641   0.047   0.000   0.688
 29        0.642   0.047   0.000   0.689
 30        0.642   0.047   0.000   0.689
 31        0.627   0.119   0.000   0.746
 32        0.636   0.046   0.000   0.682
 33        0.641   0.043   0.000   0.684
 34        0.640   0.043   0.000   0.684
 35        0.641   0.043   0.000   0.685
 36        0.871   1.768   0.000   2.639
 37        0.872   1.769   0.000   2.641
 38        0.871   1.768   0.000   2.639
 39        0.871   1.770   0.000   2.641
 40        0.871   1.770   0.000   2.641
 41        0.871   1.768   0.000   2.639
 42        0.871   1.769   0.000   2.639
 43        0.871   1.768   0.000   2.639
 44        0.870   1.770   0.000   2.640
 45        0.872   1.768   0.000   2.640
 46        0.871   1.768   0.000   2.639
 47        0.871   1.770   0.000   2.641
 48        0.871   1.770   0.000   2.641
 49        0.871   1.769   0.000   2.641
 50        0.871   1.768   0.000   2.639
 51        0.871   1.769   0.000   2.640
 52        0.872   1.768   0.000   2.640
 53        0.871   1.768   0.000   2.639
 54        0.871   1.769   0.000   2.640
 55        0.871   1.768   0.000   2.640
 56        0.871   1.770   0.000   2.641
 57        0.871   1.769   0.000   2.640
 58        0.871   1.768   0.000   2.639
 59        0.871   1.770   0.000   2.640
 60        0.861   1.696   0.000   2.557
 61        0.866   1.770   0.000   2.636
 62        0.862   1.698   0.000   2.560
 63        0.867   1.772   0.000   2.639
 64        0.861   1.695   0.000   2.556
 65        0.866   1.770   0.000   2.636
 66        0.860   1.703   0.000   2.563
 67        0.866   1.772   0.000   2.639
 68        0.860   1.703   0.000   2.564
 69        0.866   1.771   0.000   2.638
 70        0.862   1.697   0.000   2.559
 71        0.866   1.772   0.000   2.638
 72        0.860   1.704   0.000   2.563
 73        0.866   1.772   0.000   2.638
 74        0.862   1.697   0.000   2.559
 75        0.866   1.772   0.000   2.638
 76        0.860   1.704   0.000   2.564
 77        0.866   1.772   0.000   2.638
 78        0.862   1.700   0.000   2.562
 79        0.866   1.772   0.000   2.638
 80        0.862   1.696   0.000   2.558
 81        0.866   1.771   0.000   2.637
 82        0.862   1.700   0.000   2.562
 83        0.867   1.773   0.000   2.640
 84        0.841   1.807   0.000   2.648
 85        1.569   3.579   0.000   5.148
 86        1.574   3.579   0.000   5.153
 87        1.570   3.579   0.000   5.149
 88        1.569   3.580   0.000   5.149
 89        1.571   3.583   0.000   5.154
 90        1.571   3.580   0.000   5.151
 91        1.571   3.582   0.000   5.153
 92        1.571   3.579   0.000   5.150
 93        1.570   3.579   0.000   5.148
 94        1.574   3.581   0.000   5.155
 95        1.571   3.580   0.000   5.151
 96        1.569   3.579   0.000   5.148
 97        1.569   3.580   0.000   5.149
 98        1.571   3.584   0.000   5.155
 99        1.571   3.580   0.000   5.151
100        1.569   3.578   0.000   5.147
101        1.574   3.583   0.000   5.157
102        1.570   3.580   0.000   5.151
103        1.572   3.580   0.000   5.152
104        1.570   3.579   0.000   5.150
105        1.569   3.577   0.000   5.146
106        1.571   3.583   0.000   5.154
107        1.571   3.579   0.000   5.150
108        1.570   3.579   0.000   5.149
109        1.568   3.470   0.000   5.038
110        1.569   3.464   0.000   5.033
111        1.571   3.507   0.000   5.078
112        1.617   3.314   0.000   4.931
------------------------------------------------
tot      106.884 225.116  24.693 356.693
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.023   0.020   2.827   2.870
  2        0.019   0.021   2.565   2.605
  3        0.022   0.019   2.809   2.851
  4        0.020   0.019   2.703   2.742
  5        0.001   0.002   0.240   0.242
  6        0.021   0.019   2.706   2.745
  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        0.008   0.001   0.000   0.008
 32       -0.000  -0.000   0.000  -0.000
 33        0.000  -0.000   0.000   0.000
 34        0.000  -0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36        0.000   0.003   0.000   0.003
 37        0.000   0.003   0.000   0.004
 38        0.000   0.002   0.000   0.002
 39       -0.000  -0.001   0.000  -0.001
 40       -0.000  -0.002   0.000  -0.002
 41       -0.000   0.001   0.000   0.001
 42       -0.000  -0.001   0.000  -0.002
 43       -0.000   0.001   0.000   0.001
 44       -0.000  -0.001   0.000  -0.002
 45        0.000   0.004   0.000   0.004
 46        0.000   0.003   0.000   0.003
 47        0.000   0.003   0.000   0.004
 48       -0.000  -0.001   0.000  -0.001
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000   0.001   0.000   0.001
 51        0.000   0.003   0.000   0.003
 52        0.000   0.004   0.000   0.004
 53        0.000   0.003   0.000   0.003
 54        0.000   0.003   0.000   0.004
 55        0.000   0.002   0.000   0.002
 56        0.000   0.003   0.000   0.003
 57       -0.000  -0.002   0.000  -0.002
 58       -0.000   0.001   0.000   0.001
 59       -0.000  -0.002   0.000  -0.002
 60        0.003   0.018   0.000   0.022
 61       -0.001  -0.005   0.000  -0.006
 62        0.003   0.018   0.000   0.021
 63       -0.001  -0.006   0.000  -0.007
 64        0.004   0.023   0.000   0.027
 65       -0.001  -0.003   0.000  -0.003
 66        0.001   0.004   0.000   0.005
 67       -0.000   0.002   0.000   0.002
 68        0.001   0.002   0.000   0.004
 69       -0.000   0.003   0.000   0.003
 70        0.004   0.020   0.000   0.024
 71       -0.001  -0.001   0.000  -0.002
 72        0.001   0.004   0.000   0.005
 73       -0.000   0.002   0.000   0.001
 74        0.004   0.020   0.000   0.024
 75       -0.001  -0.001   0.000  -0.002
 76        0.001   0.002   0.000   0.004
 77       -0.000   0.002   0.000   0.002
 78        0.003   0.020   0.000   0.024
 79       -0.001  -0.006   0.000  -0.007
 80        0.005   0.025   0.000   0.029
 81       -0.001  -0.003   0.000  -0.004
 82        0.004   0.022   0.000   0.025
 83       -0.001  -0.006   0.000  -0.007
 84       -0.000  -0.000   0.000  -0.001
 85        0.000  -0.009   0.000  -0.009
 86       -0.001  -0.005   0.000  -0.007
 87        0.001  -0.010   0.000  -0.009
 88        0.001  -0.011   0.000  -0.010
 89        0.000   0.018   0.000   0.018
 90        0.001  -0.011   0.000  -0.010
 91        0.000   0.009   0.000   0.009
 92        0.001  -0.010   0.000  -0.010
 93        0.001  -0.012   0.000  -0.012
 94       -0.001  -0.006   0.000  -0.008
 95        0.000  -0.013   0.000  -0.013
 96        0.001  -0.012   0.000  -0.012
 97        0.001  -0.011   0.000  -0.011
 98        0.000   0.018   0.000   0.018
 99        0.001  -0.011   0.000  -0.010
100        0.000  -0.012   0.000  -0.012
101       -0.001  -0.005   0.000  -0.007
102        0.000  -0.013   0.000  -0.012
103       -0.001  -0.006   0.000  -0.007
104        0.001  -0.009   0.000  -0.009
105        0.001  -0.009   0.000  -0.008
106        0.000   0.010   0.000   0.010
107        0.001  -0.011   0.000  -0.010
108        0.001  -0.012   0.000  -0.012
109       -0.000  -0.022   0.000  -0.022
110       -0.001  -0.023   0.000  -0.024
111        0.002   0.036   0.000   0.038
112       -0.000  -0.016   0.000  -0.016
------------------------------------------------
tot        0.145   0.114  13.851  14.110
 

 total amount of memory used by VASP on root node   198376. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      33792. kBytes
   fftplans  :       9787. kBytes
   grid      :      28232. kBytes
   one-center:        373. kBytes
   wavefun   :      96192. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      190.643
                            User time (sec):      188.504
                          System time (sec):        2.139
                         Elapsed time (sec):      194.128
  
                   Maximum memory used (kb):      411464.
                   Average memory used (kb):           0.
  
                          Minor page faults:        92478
                          Major page faults:            8
                 Voluntary context switches:         6942
