 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.16  23:55:03
 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 Co 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Co 02Aug2007                  
   VRHFIN =Co: d8 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =   813.3670 eV,   59.7808 Ry                                         
                                                                                
   TITEL  = PAW_PBE Co 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.933; ZVAL   =    9.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.460; RWIGS  =    1.302    wigner-seitz radius (au A)           
   ENMAX  =  267.968; ENMIN  =  200.976 eV                                      
   RCLOC  =    1.203    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  477.818                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.360    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.393    radius for radial grids                                 
   RDEPT  =    1.864    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -7587.6674   2.0000                                         
     2  0  0.50      -893.6084   2.0000                                         
     2  1  1.50      -764.5805   6.0000                                         
     3  0  0.50       -97.5973   2.0000                                         
     3  1  1.50       -60.9648   6.0000                                         
     3  2  2.50        -4.2382   8.0000                                         
     4  0  0.50        -4.3746   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.2382362     23  2.300                                             
     2     -5.5988188     23  2.300                                             
     0     -4.3745797     23  2.300                                             
     0      5.7660125     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.9860234     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=           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
  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  =           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 Co 02Aug2007                  :
 energy of atom  1       EATOM= -813.3670
 kinetic energy error for atom=    0.0028 (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: Co  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Co  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.940  0.500  0.500- 109 1.89 135 1.89 111 1.89 133 1.89   2 2.20
   2  0.060  0.500  0.500- 136 1.89 110 1.89 134 1.89 112 1.89   1 2.20
   3  0.500  0.933  0.067- 157 1.70 115 1.92 140 1.92 138 1.92 113 1.92   4 2.28
   4  0.500  0.056  0.944- 116 1.88 139 1.88 137 1.88 114 1.88   3 2.28
   5  0.940  0.500  0.060- 147 1.88 125 1.89 117 1.89 143 1.89   6 2.20
   6  0.060  0.500  0.940- 148 1.88 118 1.88 144 1.89 126 1.89   5 2.20
   7  0.940  0.060  0.500- 123 1.88 141 1.88 119 1.89 149 1.89   8 2.20
   8  0.060  0.940  0.500- 124 1.88 142 1.89 150 1.89 120 1.89   7 2.20
   9  0.500  0.940  0.500- 155 1.88 130 1.89 151 1.89 122 1.89  10 2.20
  10  0.500  0.060  0.500- 156 1.88 121 1.88 152 1.89 129 1.89   9 2.20
  11  0.500  0.500  0.940- 131 1.88 146 1.88 127 1.89 154 1.89  12 2.20
  12  0.500  0.500  0.059- 132 1.88 145 1.88 153 1.89 128 1.89  11 2.20
  13  0.001  0.530  0.234-  85 1.09
  14  0.999  0.470  0.766-  86 1.09
  15  0.235  0.234  0.530-  87 1.09
  16  0.766  0.766  0.470-  88 1.09
  17  0.234  0.235  0.001-  89 1.09
  18  0.766  0.766  0.998-  90 1.09
  19  0.530  0.002  0.234-  91 1.09
  20  0.470  0.999  0.765-  92 1.09
  21  0.001  0.235  0.235-  93 1.09
  22  0.999  0.765  0.765-  94 1.09
  23  0.001  0.234  0.530-  95 1.09
  24  0.999  0.766  0.470-  96 1.09
  25  0.530  0.235  0.235-  97 1.09
  26  0.470  0.766  0.765-  98 1.09
  27  0.234  0.002  0.234-  99 1.09
  28  0.766  0.999  0.765- 100 1.09
  29  0.234  0.530  0.001- 101 1.09
  30  0.766  0.470  0.999- 102 1.09
  31  0.234  0.530  0.235- 103 1.09
  32  0.766  0.470  0.766- 104 1.09
  33  0.235  0.001  0.530- 105 1.09
  34  0.766  0.999  0.470- 106 1.09
  35  0.530  0.235  0.001- 107 1.09
  36  0.470  0.766  0.998- 108 1.09
  37  0.069  0.524  0.338- 109 1.28 136 1.28  61 1.48
  38  0.931  0.475  0.662- 110 1.28 135 1.28  62 1.48
  39  0.069  0.338  0.525- 112 1.28 133 1.28  63 1.48
  40  0.931  0.662  0.475- 111 1.28 134 1.28  64 1.48
  41  0.338  0.069  0.069- 114 1.28 138 1.28  65 1.49
  42  0.662  0.931  0.931- 137 1.28 113 1.28  66 1.49
  43  0.525  0.069  0.069- 139 1.28 115 1.28  67 1.49
  44  0.475  0.931  0.931- 116 1.28 140 1.28  68 1.49
  45  0.068  0.339  0.069- 117 1.28 148 1.28  69 1.48
  46  0.932  0.662  0.931- 147 1.28 118 1.28  70 1.48
  47  0.069  0.069  0.524- 150 1.28 119 1.28  71 1.48
  48  0.931  0.931  0.475- 120 1.28 149 1.28  72 1.48
  49  0.525  0.069  0.338- 155 1.28 121 1.28  73 1.48
  50  0.475  0.931  0.661- 122 1.28 156 1.28  74 1.48
  51  0.068  0.069  0.338- 124 1.28 141 1.28  75 1.48
  52  0.932  0.931  0.661- 142 1.28 123 1.28  76 1.48
  53  0.069  0.525  0.069- 143 1.28 126 1.28  77 1.48
  54  0.931  0.476  0.931- 125 1.28 144 1.28  78 1.48
  55  0.338  0.525  0.069- 128 1.28 154 1.28  79 1.48
  56  0.662  0.476  0.931- 153 1.28 127 1.28  80 1.48
  57  0.338  0.069  0.524- 130 1.28 152 1.28  81 1.48
  58  0.662  0.931  0.475- 151 1.28 129 1.28  82 1.48
  59  0.525  0.338  0.069- 145 1.28 131 1.28  83 1.48
  60  0.475  0.662  0.931- 132 1.28 146 1.28  84 1.48
  61  0.113  0.531  0.244- 103 1.40  85 1.40  37 1.48
  62  0.887  0.469  0.756- 104 1.40  86 1.40  38 1.48
  63  0.113  0.244  0.531-  95 1.40  87 1.40  39 1.48
  64  0.887  0.756  0.469-  96 1.40  88 1.40  40 1.48
  65  0.243  0.113  0.113-  89 1.40  99 1.40  41 1.49
  66  0.757  0.887  0.887- 100 1.40  90 1.40  42 1.49
  67  0.531  0.113  0.113- 107 1.40  91 1.40  43 1.49
  68  0.469  0.887  0.887-  92 1.40 108 1.40  44 1.49
  69  0.112  0.244  0.113-  93 1.40  89 1.40  45 1.48
  70  0.888  0.756  0.887-  90 1.40  94 1.40  46 1.48
  71  0.113  0.113  0.531-  95 1.40 105 1.40  47 1.48
  72  0.887  0.887  0.469- 106 1.40  96 1.40  48 1.48
  73  0.531  0.113  0.244-  91 1.40  97 1.40  49 1.48
  74  0.469  0.887  0.756-  98 1.40  92 1.40  50 1.48
  75  0.112  0.113  0.244-  99 1.40  93 1.40  51 1.48
  76  0.888  0.887  0.756-  94 1.40 100 1.40  52 1.48
  77  0.113  0.531  0.113- 101 1.40  85 1.40  53 1.48
  78  0.887  0.469  0.887- 102 1.40  86 1.40  54 1.48
  79  0.244  0.531  0.113- 101 1.40 103 1.40  55 1.48
  80  0.756  0.469  0.887- 102 1.40 104 1.40  56 1.48
  81  0.244  0.113  0.531- 105 1.40  87 1.40  57 1.48
  82  0.756  0.887  0.469- 106 1.40  88 1.40  58 1.48
  83  0.531  0.244  0.113-  97 1.40 107 1.40  59 1.48
  84  0.469  0.756  0.887- 108 1.40  98 1.40  60 1.48
  85  0.069  0.531  0.200-  13 1.09  77 1.40  61 1.40
  86  0.931  0.469  0.800-  14 1.09  78 1.40  62 1.40
  87  0.200  0.200  0.531-  15 1.09  63 1.40  81 1.40
  88  0.800  0.800  0.469-  16 1.09  64 1.40  82 1.40
  89  0.200  0.200  0.069-  17 1.09  65 1.40  69 1.40
  90  0.800  0.800  0.931-  18 1.09  70 1.40  66 1.40
  91  0.531  0.069  0.200-  19 1.09  73 1.40  67 1.40
  92  0.469  0.931  0.800-  20 1.09  68 1.40  74 1.40
  93  0.068  0.200  0.200-  21 1.09  75 1.40  69 1.40
  94  0.932  0.800  0.800-  22 1.09  70 1.40  76 1.40
  95  0.069  0.200  0.531-  23 1.09  71 1.40  63 1.40
  96  0.931  0.800  0.469-  24 1.09  72 1.40  64 1.40
  97  0.531  0.200  0.200-  25 1.09  73 1.40  83 1.40
  98  0.469  0.800  0.800-  26 1.09  84 1.40  74 1.40
  99  0.200  0.069  0.200-  27 1.09  75 1.40  65 1.40
 100  0.800  0.931  0.800-  28 1.09  66 1.40  76 1.40
 101  0.200  0.531  0.069-  29 1.09  77 1.40  79 1.40
 102  0.800  0.469  0.931-  30 1.09  78 1.40  80 1.40
 103  0.200  0.531  0.200-  31 1.09  61 1.40  79 1.40
 104  0.800  0.469  0.800-  32 1.09  62 1.40  80 1.40
 105  0.200  0.069  0.531-  33 1.09  71 1.40  81 1.40
 106  0.800  0.931  0.469-  34 1.09  72 1.40  82 1.40
 107  0.531  0.200  0.069-  35 1.09  67 1.40  83 1.40
 108  0.469  0.800  0.931-  36 1.09  84 1.40  68 1.40
 109  0.990  0.520  0.377-  37 1.28   1 1.89
 110  0.010  0.480  0.623-  38 1.28   2 1.89
 111  0.887  0.623  0.480-  40 1.28   1 1.89
 112  0.113  0.377  0.520-  39 1.28   2 1.89
 113  0.625  0.886  0.010-  42 1.28   3 1.92
 114  0.378  0.111  0.991-  41 1.28   4 1.88
 115  0.521  0.990  0.114-  43 1.28   3 1.92
 116  0.480  0.009  0.889-  44 1.28   4 1.88
 117  0.990  0.377  0.113-  45 1.28   5 1.89
 118  0.010  0.623  0.887-  46 1.28   6 1.88
 119  0.990  0.113  0.520-  47 1.28   7 1.89
 120  0.010  0.887  0.480-  48 1.28   8 1.89
 121  0.520  0.113  0.377-  49 1.28  10 1.88
 122  0.480  0.887  0.623-  50 1.28   9 1.89
 123  0.888  0.010  0.623-  52 1.28   7 1.88
 124  0.112  0.990  0.377-  51 1.28   8 1.88
 125  0.887  0.480  0.010-  54 1.28   5 1.89
 126  0.113  0.520  0.990-  53 1.28   6 1.89
 127  0.623  0.480  0.887-  56 1.28  11 1.89
 128  0.377  0.520  0.113-  55 1.28  12 1.89
 129  0.623  0.010  0.480-  58 1.28  10 1.89
 130  0.377  0.990  0.520-  57 1.28   9 1.89
 131  0.520  0.377  0.990-  59 1.28  11 1.88
 132  0.480  0.623  0.010-  60 1.28  12 1.88
 133  0.990  0.377  0.520-  39 1.28   1 1.89
 134  0.010  0.623  0.480-  40 1.28   2 1.89
 135  0.887  0.480  0.623-  38 1.28   1 1.89
 136  0.113  0.520  0.377-  37 1.28   2 1.89
 137  0.622  0.009  0.889-  42 1.28   4 1.88
 138  0.375  0.990  0.114-  41 1.28   3 1.92
 139  0.520  0.111  0.991-  43 1.28   4 1.88
 140  0.479  0.886  0.010-  44 1.28   3 1.92
 141  0.990  0.113  0.377-  51 1.28   7 1.88
 142  0.010  0.887  0.623-  52 1.28   8 1.89
 143  0.990  0.520  0.113-  53 1.28   5 1.89
 144  0.010  0.480  0.887-  54 1.28   6 1.89
 145  0.520  0.377  0.113-  59 1.28  12 1.88
 146  0.480  0.623  0.887-  60 1.28  11 1.88
 147  0.888  0.623  0.010-  46 1.28   5 1.88
 148  0.112  0.377  0.990-  45 1.28   6 1.88
 149  0.887  0.010  0.480-  48 1.28   7 1.89
 150  0.113  0.990  0.520-  47 1.28   8 1.89
 151  0.623  0.888  0.479-  58 1.28   9 1.89
 152  0.377  0.113  0.520-  57 1.28  10 1.89
 153  0.623  0.480  0.010-  56 1.28  12 1.89
 154  0.377  0.520  0.990-  55 1.28  11 1.89
 155  0.521  0.990  0.377-  49 1.28   9 1.88
 156  0.480  0.010  0.623-  50 1.28  10 1.88
 157  0.500  0.841  0.159-   3 1.70
 

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      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    440
   number of dos      NEDOS =    301   number of ions     NIONS =    157
   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=  24400
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  24  72  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.59, 12.59, 12.59 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.17, 25.17, 25.17 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   138 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Co  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.  34.38 34.38 34.38*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   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=  -0.781E-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 =  58.93  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =   9.00  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 =     714.0000    total number of electrons
   NUPDOWN=       2.0000    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 =  0.57E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.48       192.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.888168  1.678395 10.732859  0.788843
  Thomas-Fermi vector in A             =   2.009563
 
 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           83
 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 :     4471.33
      direct lattice vectors                 reciprocal lattice vectors
    18.491600000  0.000000000  0.000000000     0.054078609 -0.031219279 -0.022076916
     9.245179187 16.014669234  0.000000000     0.000000000  0.062442751 -0.022076596
     9.245636639  5.338196718 15.098871578     0.000000000  0.000000000  0.066230115

  length of vectors
    18.491600000 18.491700000 18.492000000     0.066230880  0.066230455  0.066230115


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4471.33
      direct lattice vectors                 reciprocal lattice vectors
    18.491600000  0.000000000  0.000000000     0.054078609 -0.031219279 -0.022076916
     9.245179187 16.014669234  0.000000000     0.000000000  0.062442751 -0.022076596
     9.245636639  5.338196718 15.098871578     0.000000000  0.000000000  0.066230115

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.94040783  0.49999680  0.50000288
   0.05959187  0.50000095  0.49999446
   0.50000215  0.93329651  0.06670014
   0.50000057  0.05636258  0.94364332
   0.94029831  0.50019465  0.05953520
   0.05957603  0.50005646  0.94038121
   0.94043122  0.05961757  0.49994336
   0.05969452  0.94046069  0.49980456
   0.50003469  0.94045637  0.49980374
   0.50000310  0.05961897  0.49994605
   0.49999093  0.50005372  0.94043558
   0.49996840  0.50020142  0.05949479
   0.00132984  0.52964507  0.23449888
   0.99864011  0.47038082  0.76551436
   0.23450998  0.23444558  0.52964269
   0.76550113  0.76553040  0.47033262
   0.23416263  0.23489548  0.00127706
   0.76565520  0.76570985  0.99832683
   0.52970078  0.00164175  0.23430832
   0.47031859  0.99875965  0.76507723
   0.00109885  0.23473919  0.23453749
   0.99890357  0.76548965  0.76523355
   0.00138857  0.23443782  0.52963611
   0.99863761  0.76554349  0.47034136
   0.52963931  0.23470395  0.23456805
   0.47035252  0.76552103  0.76521731
   0.23434314  0.00165107  0.23431341
   0.76584539  0.99874596  0.76508191
   0.23446054  0.52960679  0.00140567
   0.76550652  0.47044514  0.99861700
   0.23445771  0.52965540  0.23451744
   0.76552918  0.47036599  0.76550551
   0.23452648  0.00133789  0.52956773
   0.76550410  0.99863777  0.47037793
   0.52968593  0.23486240  0.00127392
   0.47029541  0.76575379  0.99832941
   0.06858441  0.52449046  0.33831098
   0.93140983  0.47549752  0.66170700
   0.06859878  0.33825876  0.52452901
   0.93140497  0.66171929  0.47547943
   0.33785446  0.06853185  0.06900293
   0.66214785  0.93101237  0.93145526
   0.52464234  0.06851965  0.06898612
   0.47536035  0.93102961  0.93146710
   0.06831507  0.33850887  0.06865203
   0.93161462  0.66172354  0.93119568
   0.06863587  0.06859690  0.52444965
   0.93139439  0.93141193  0.47548683
   0.52455952  0.06877870  0.33828717
   0.47544389  0.93136714  0.66148253
   0.06838617  0.06878901  0.33829020
   0.93168722  0.93135970  0.66147697
   0.06858452  0.52450324  0.06861261
   0.93138397  0.47556050  0.93137376
   0.33825883  0.52452396  0.06862050
   0.66172491  0.47553903  0.93138038
   0.33829849  0.06858562  0.52447425
   0.66171592  0.93141910  0.47546227
   0.52456088  0.33847348  0.06866061
   0.47543092  0.66176282  0.93120024
   0.11257394  0.53118924  0.24361208
   0.88742727  0.46878224  0.75641122
   0.11260111  0.24354447  0.53123760
   0.88739433  0.75642833  0.46879102
   0.24310186  0.11295937  0.11261664
   0.75690056  0.88740470  0.88702101
   0.53133999  0.11295307  0.11260860
   0.46865984  0.88741845  0.88702428
   0.11230083  0.24382383  0.11260599
   0.88771626  0.75642504  0.88713049
   0.11261459  0.11255636  0.53123359
   0.88738825  0.88740843  0.46879683
   0.53127710  0.11284721  0.24359082
   0.46871624  0.88741640  0.75616356
   0.11228590  0.11284918  0.24359249
   0.88770164  0.88741399  0.75615942
   0.11257724  0.53118743  0.11263121
   0.88741824  0.46878248  0.88739987
   0.24354553  0.53119575  0.11263780
   0.75646116  0.46877197  0.88740024
   0.24358185  0.11255409  0.53123352
   0.75641003  0.88740778  0.46879628
   0.53128170  0.24380776  0.11261322
   0.46871688  0.75644484  0.88713072
   0.06870004  0.53136100  0.19997067
   0.93128975  0.46861362  0.80006025
   0.19994390  0.19989575  0.53140381
   0.80005033  0.80006584  0.46862245
   0.19965123  0.20026989  0.06863200
   0.80042713  0.80006196  0.93098127
   0.53147819  0.06899178  0.19995418
   0.46853807  0.93140002  0.79971146
   0.06844369  0.20017957  0.19995612
   0.93155887  0.80006408  0.79980038
   0.06873871  0.19989511  0.53140542
   0.93126812  0.80006908  0.46862204
   0.53142487  0.20017383  0.19996391
   0.46856913  0.80006984  0.79980123
   0.19957473  0.06899661  0.19995855
   0.80035216  0.93139087  0.79971078
   0.19991741  0.53134987  0.06876492
   0.80007577  0.46862472  0.93128229
   0.19991269  0.53136534  0.19997835
   0.80009000  0.46860671  0.80005896
   0.19995995  0.06867307  0.53138704
   0.80004621  0.93127799  0.46863619
   0.53146098  0.20026188  0.06862867
   0.46851994  0.80007772  0.93098529
   0.98996723  0.52042846  0.37707274
   0.01003016  0.47955444  0.62294575
   0.88748255  0.62296581  0.47953432
   0.11252331  0.37701165  0.52047326
   0.62526092  0.88568547  0.01005982
   0.37765797  0.11140611  0.99068143
   0.52104486  0.98990947  0.11430231
   0.47972596  0.00934829  0.88859602
   0.98974089  0.37725403  0.11259425
   0.01021070  0.62294113  0.88727500
   0.99002816  0.11255608  0.52034832
   0.01000418  0.88749359  0.47954350
   0.52048732  0.11270251  0.37704620
   0.47952417  0.88741970  0.62276158
   0.88765523  0.00994752  0.62281790
   0.11240927  0.99021847  0.37692360
   0.88742021  0.47970925  0.00994597
   0.11254734  0.52040171  0.99000395
   0.62296140  0.47962815  0.88744981
   0.37701423  0.52049768  0.11250561
   0.62294957  0.01004188  0.47953159
   0.37707566  0.99000040  0.52035498
   0.52047814  0.37720536  0.99006983
   0.47951730  0.62305364  0.00976567
   0.98997757  0.37700743  0.52047850
   0.01002386  0.62296958  0.47953329
   0.88748114  0.47955028  0.62296012
   0.11251302  0.52043543  0.37705823
   0.62234030  0.00933283  0.88858533
   0.37474550  0.98992860  0.11432594
   0.52027996  0.11140066  0.99066778
   0.47895600  0.88570335  0.01007629
   0.98979557  0.11271884  0.37707078
   0.01025882  0.88741094  0.62273559
   0.98997074  0.52045269  0.11252211
   0.00999174  0.47966594  0.88741907
   0.52045503  0.37729871  0.11251408
   0.47952261  0.62290059  0.88737263
   0.88758670  0.62308749  0.00976361
   0.11234648  0.37716781  0.99006156
   0.88744644  0.01001947  0.47959012
   0.11258900  0.99003002  0.52028834
   0.62296633  0.88753065  0.47946578
   0.37705138  0.11251783  0.52041914
   0.62295096  0.47967823  0.00994667
   0.37702587  0.52042869  0.99001924
   0.52051105  0.99019249  0.37690138
   0.47950035  0.00997422  0.62284226
   0.50000175  0.84140921  0.15858749
 
 position of ions in cartesian coordinates  (Angst):
  26.63505028 10.67639704  7.54947921
  10.34731457 10.67641869  7.54935220
  18.49101840 15.30249329  1.00709678
  18.49147604  5.93998178 14.24794929
  22.56245019  8.32826252  0.89891428
  14.41919073 13.02817874 14.19869515
  22.56354760  3.62355164  7.54858054
  14.41958605 17.72922193  7.54648481
  22.56213297 17.72914837  7.54647251
  14.41936497  3.62358849  7.54862126
  22.56364409 13.02842500 14.19951598
  14.41973468  8.32815521  0.89830416
   7.08934579  9.73389177  3.54066846
  29.89287610 11.61945953 11.55840309
  11.40084002  6.58190536  7.99700698
  25.58133089 14.77044412  7.10149177
   6.51349976  3.76859065  0.01928222
  30.46748169 17.59185505 15.07360857
  11.97652278  1.27707599  3.53779117
  25.00428130 20.07893827 11.55180291
   4.35897369  5.01127766  3.54125141
  32.62348571 16.34403087 11.55416315
   7.08991962  6.58174596  7.99690767
  29.89259936 14.77070051  7.10162386
  14.13248928  5.01087656  3.54171285
  22.84987102 16.34444666 11.55391795
   6.51502077  1.27725245  3.53786813
  30.46896134 20.07874386 11.55187347
   9.24485649  8.48898126  0.02122405
  27.73763989 12.86483732 15.07798988
  11.40052043  9.73415635  3.54094875
  25.58206292 11.61917468 11.55826934
   9.24532971  2.84836254  7.99587520
  27.73692420 18.50382349  7.10217601
  11.97786354  3.76804403  0.01923472
  25.00623663 17.59257252 15.07364757
   9.24514425 10.20551183  5.10811410
  27.73722014 11.14725759  9.99102897
   9.24536859  8.21714115  7.91979620
  27.73699159 13.13541834  7.17920286
   7.51903472  1.46586614  1.04186642
  29.46344612 19.88214652 14.06392329
  10.97277328  1.46558103  1.04161256
  26.00971532 19.88248587 14.06410218
   5.02756171  5.78758558  1.03656816
  31.95429449 15.56818929 14.06000399
   6.75224864  3.89817211  7.91859796
  30.23022109 17.45449624  7.17931451
  13.46349655  2.90731160  5.10775458
  23.51820150 18.44666052  9.98763975
   5.02824482  2.90749294  5.10780029
  31.95475033 18.44651171  9.98755579
   6.75173120  8.76601354  1.03597297
  30.23056528 12.58780049 14.06269275
  11.73870528  8.76638748  1.03609210
  25.24400052 12.58749197 14.06279282
  11.73886509  3.89812270  7.91896929
  25.24327402 17.45448001  7.17894381
  13.46402896  5.78706460  1.03669769
  23.51913336 15.56884274 14.06007283
   9.24496075  9.80726920  3.67826746
  27.73742924 11.54526442 11.42095589
   9.24541673  6.73613493  8.02108830
  27.73692798 14.61644825  7.07821538
   6.58088454  2.41017669  1.70038412
  30.40159182 18.94658539 13.39301627
  11.91073621  2.41003292  1.70026286
  25.07171697 18.94682298 13.39306569
   5.37193118  4.50587094  1.70022343
  31.61066508 16.84957381 13.39466933
   8.03462030  4.63838221  8.02102769
  28.94780375 16.71408220  7.07830320
  13.11960863  3.10754652  3.67794653
  23.86285041 18.24822998 11.41721651
   5.37182442  3.10758694  3.67797173
  31.61050026 18.24816934 11.41715401
   8.03400346  9.10803851  1.70060415
  28.94833798 12.24451150 13.39873671
  10.45595451  9.10820699  1.70070362
  26.52663831 12.24434515 13.39874221
  10.45639298  4.63834556  8.02102674
  26.52579578 16.71406889  7.07829490
  13.11947612  4.50565221  1.70033254
  23.86288141 16.84989216 13.39467279
   8.03175748  9.57705334  3.01933140
  28.95052083 11.77557112 12.08000697
  10.45852110  6.03800236  8.02359782
  26.52367577 15.31438868  7.07567023
   6.17794824  3.57362712  1.03626577
  30.80540908 17.78248891 14.05676670
  12.31442711  2.17227522  3.01908249
  24.66882012 19.18508028 12.07474065
   4.96505096  4.27321481  3.01911184
  32.01741344 17.08225327 12.07608316
   8.03233625  6.03800079  8.02362222
  28.95012863 15.31443824  7.07566401
  13.52633273  4.27316439  3.01922933
  23.45605342 17.08235012 12.07609599
   6.17708620  2.17237601  3.01914850
  30.80450273 19.18493010 12.07473038
   9.24499302  8.87647301  1.03827268
  27.73749833 12.47623804 14.06131173
  10.45820042  9.57716391  3.01944750
  26.52435169 11.77545364 12.07998750
   9.24548582  3.93642510  8.02334463
  27.73680642 17.41578121  7.07587768
  12.31353660  3.57348110  1.03621554
  24.66809699 17.78276268 14.05682736
  26.60380983 10.34737803  5.69337283
  10.37857040 11.00531268  9.40577782
  26.60400295 12.53643991  7.24042708
  10.37838284  8.81610549  7.85855885
  19.84340507 14.23766115  0.15189187
  17.17295002  7.07258436 14.95817162
  19.84364106 16.46324088  1.72583590
  17.17296307  4.89321016 13.41679717
  22.83067925  6.64264881  1.70004612
  14.15143682 14.71264459 13.39685135
  24.15875745  4.58027013  7.85667247
  12.82371546 16.77281383  7.24056571
  14.15263036  3.81764026  5.69297219
  22.82935059 17.53615670  9.40299709
  22.26447998  3.48403068  9.40384750
  14.71827306 17.87011360  5.69112101
  20.93677437  7.73547844  0.15017289
  16.04560419 13.61889706 14.94794252
  24.15883961 12.41846784 13.39949065
  12.82387678  8.93617535  1.69870781
  16.04574796  2.72065132  7.24038582
  20.93647641 18.63228620  7.85677305
  22.26563055 11.32600659 14.94893718
  14.71757452 10.03012907  0.14745063
  26.60392552  8.81606586  7.85863796
  10.37841322 12.53649477  7.24041161
  26.60413742 11.00532287  9.40599490
  10.37820787 10.34741224  5.69315386
  19.80988859  4.89290545 13.41663585
  17.13872737 16.46367353  1.72619272
  19.81008237  7.07242430 14.95796565
  17.13831071 14.23803549  0.15214064
  22.83126907  3.81803295  5.69334330
  14.15156222 17.53587782  9.40260467
  24.15815979  8.93554286  1.69895689
  12.82411504 12.41890888 13.39902652
  14.15250476  6.64293634  1.69883570
  22.83029265 14.71251653 13.39832534
  22.26372461 10.03066021  0.14741952
  14.71819958 11.32536102 14.94881234
  20.93705230  2.72060487  7.24126959
  16.04535265 18.63240477  7.85576687
  24.15799043 16.77299248  7.23939217
  12.82413693  4.58003553  7.85774169
  16.04603435  7.73498545  0.15018347
  20.93662621 13.61941073 14.94817331
  22.26428229 17.86957890  5.69078551
  14.71751535  3.48458839  9.40421532
  18.49105353 14.32146136  2.39449210
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   60251

 maximum and minimum number of plane-waves per node :      6029     6018

 maximum number of plane-waves:     60251
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -29   IYMIN=  -29   IZMIN=    0

 NGX is ok and might be reduce to 128
 NGY is ok and might be reduce to 128
 NGZ is ok and might be reduce to 138

 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   133000. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18620. kBytes
   fftplans  :      13619. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      25785. kBytes
 
     INWAV:  cpu time    3.4670: real time    3.5094
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

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


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


 Maximum index for augmentation-charges          414 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.108
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0096: real time    0.0104


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


    POTLOK:  cpu time    0.7685: real time    0.7705
    SETDIJ:  cpu time    0.0341: real time    0.0366
    TRIAL :  cpu time    6.4738: real time    6.4882
    CORREC:  cpu time    3.0777: real time    3.1067
    CHARGE:  cpu time    0.8724: real time    0.8728
    --------------------------------------------
      LOOP:  cpu time   11.2389: real time   11.2878

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155566E+04  (-0.1783263E-01)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4140757 magnetization       1.0907902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69345.46751817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2637.02567998
  PAW double counting   =     66078.32304621   -66865.04165583
  entropy T*S    EENTRO =        -0.00000312
  eigenvalues    EBANDS =     -7673.42288325
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.56638782 eV

  energy without entropy =    -1155.56638469  energy(sigma->0) =    -1155.56638626


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




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


    POTLOK:  cpu time    0.7545: real time    0.7548
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.4428: real time    6.4589
    CORREC:  cpu time    3.0608: real time    3.0738
    CHARGE:  cpu time    0.8744: real time    0.8747
    --------------------------------------------
      LOOP:  cpu time   11.1670: real time   11.1971

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1128085E-01  (-0.8549771E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4138397 magnetization       1.0907178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.18067862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98637350
  PAW double counting   =     66075.15781394   -66862.58285175
  entropy T*S    EENTRO =        -0.00000465
  eigenvalues    EBANDS =     -7673.97861403
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.57766867 eV

  energy without entropy =    -1155.57766402  energy(sigma->0) =    -1155.57766634


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




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


    POTLOK:  cpu time    0.7367: real time    0.7412
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.2832: real time    6.3114
    CORREC:  cpu time    3.0947: real time    3.1100
    CHARGE:  cpu time    0.8761: real time    0.8762
    --------------------------------------------
      LOOP:  cpu time   11.0256: real time   11.0753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1710457E-02  (-0.7078905E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4136559 magnetization       1.0906539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.20145759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98581835
  PAW double counting   =     66075.14883811   -66862.56571778
  entropy T*S    EENTRO =        -0.00000648
  eigenvalues    EBANDS =     -7673.96714699
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.57937913 eV

  energy without entropy =    -1155.57937264  energy(sigma->0) =    -1155.57937588


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




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


    POTLOK:  cpu time    0.8287: real time    0.8319
    SETDIJ:  cpu time    0.0480: real time    0.0480
    TRIAL :  cpu time    6.3370: real time    6.4197
    CORREC:  cpu time    3.1444: real time    3.1454
    CHARGE:  cpu time    0.8778: real time    0.8780
    --------------------------------------------
      LOOP:  cpu time   11.2368: real time   11.3238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428290E-02  (-0.5931308E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4135113 magnetization       1.0905977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.22115710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98539739
  PAW double counting   =     66075.14630341   -66862.55681283
  entropy T*S    EENTRO =        -0.00000859
  eigenvalues    EBANDS =     -7673.95482321
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58080742 eV

  energy without entropy =    -1155.58079882  energy(sigma->0) =    -1155.58080312


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




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


    POTLOK:  cpu time    0.7515: real time    0.7532
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time    6.2695: real time    6.2787
    CORREC:  cpu time    3.1046: real time    3.1083
    CHARGE:  cpu time    0.8748: real time    0.8758
    --------------------------------------------
      LOOP:  cpu time   11.0345: real time   11.0502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208084E-02  (-0.5021353E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4133967 magnetization       1.0905484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.23964253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98507817
  PAW double counting   =     66075.14817976   -66862.55365709
  entropy T*S    EENTRO =        -0.00001093
  eigenvalues    EBANDS =     -7673.94225663
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58201550 eV

  energy without entropy =    -1155.58200457  energy(sigma->0) =    -1155.58201003


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




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


    POTLOK:  cpu time    0.7514: real time    0.7523
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.3081: real time    6.3230
    CORREC:  cpu time    3.1435: real time    3.1513
    CHARGE:  cpu time    0.8973: real time    0.8995
    --------------------------------------------
      LOOP:  cpu time   11.1353: real time   11.1608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1033300E-02  (-0.4278813E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4133042 magnetization       1.0905042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.25689594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98483847
  PAW double counting   =     66075.15309761   -66862.55457148
  entropy T*S    EENTRO =        -0.00001344
  eigenvalues    EBANDS =     -7673.92979794
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58304880 eV

  energy without entropy =    -1155.58303536  energy(sigma->0) =    -1155.58304208


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




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


    POTLOK:  cpu time    0.8879: real time    0.8984
    SETDIJ:  cpu time    0.0348: real time    0.0348
    TRIAL :  cpu time    6.3485: real time    6.3601
    CORREC:  cpu time    3.0480: real time    3.0558
    CHARGE:  cpu time    0.8670: real time    0.8684
    --------------------------------------------
      LOOP:  cpu time   11.1871: real time   11.2185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8902304E-03  (-0.3670620E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4132286 magnetization       1.0904642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.27279332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98465489
  PAW double counting   =     66075.15988858   -66862.55812260
  entropy T*S    EENTRO =        -0.00001607
  eigenvalues    EBANDS =     -7673.91784456
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58393903 eV

  energy without entropy =    -1155.58392296  energy(sigma->0) =    -1155.58393099


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




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


    POTLOK:  cpu time    0.7406: real time    0.7410
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.2324: real time    6.2378
    CORREC:  cpu time    3.0739: real time    3.0755
    CHARGE:  cpu time    0.8748: real time    0.8756
    --------------------------------------------
      LOOP:  cpu time   10.9565: real time   10.9646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7724887E-03  (-0.3167841E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4131664 magnetization       1.0904280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.28735635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98451346
  PAW double counting   =     66075.16779456   -66862.56337818
  entropy T*S    EENTRO =        -0.00001878
  eigenvalues    EBANDS =     -7673.90656036
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58471152 eV

  energy without entropy =    -1155.58469274  energy(sigma->0) =    -1155.58470213


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




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


    POTLOK:  cpu time    0.7857: real time    0.7860
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.3884: real time    6.3926
    CORREC:  cpu time    3.2100: real time    3.2137
    CHARGE:  cpu time    0.8682: real time    0.8687
    --------------------------------------------
      LOOP:  cpu time   11.2870: real time   11.2958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6745209E-03  (-0.2748406E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4131148 magnetization       1.0903951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.30066276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98440503
  PAW double counting   =     66075.17633689   -66862.56973390
  entropy T*S    EENTRO =        -0.00002151
  eigenvalues    EBANDS =     -7673.89600393
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58538604 eV

  energy without entropy =    -1155.58536453  energy(sigma->0) =    -1155.58537529


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




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


    POTLOK:  cpu time    0.7529: real time    0.7535
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.4366: real time    6.4520
    CORREC:  cpu time    3.0794: real time    3.0834
    CHARGE:  cpu time    0.8742: real time    0.8744
    --------------------------------------------
      LOOP:  cpu time   11.1778: real time   11.1979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5921266E-03  (-0.2394880E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4130716 magnetization       1.0903653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.31283229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98432323
  PAW double counting   =     66075.18519097   -66862.57676859
  entropy T*S    EENTRO =        -0.00002422
  eigenvalues    EBANDS =     -7673.88616139
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58597817 eV

  energy without entropy =    -1155.58595394  energy(sigma->0) =    -1155.58596606


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




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


    POTLOK:  cpu time    0.7412: real time    0.7422
    SETDIJ:  cpu time    0.0335: real time    0.0336
    TRIAL :  cpu time    6.2571: real time    6.2617
    CORREC:  cpu time    3.0803: real time    3.0822
    CHARGE:  cpu time    0.9133: real time    0.9150
    --------------------------------------------
      LOOP:  cpu time   11.0265: real time   11.0354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5220046E-03  (-0.2095795E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4130352 magnetization       1.0903380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.32389220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98426079
  PAW double counting   =     66075.19403212   -66862.58408414
  entropy T*S    EENTRO =        -0.00002689
  eigenvalues    EBANDS =     -7673.87708392
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58650017 eV

  energy without entropy =    -1155.58647328  energy(sigma->0) =    -1155.58648672


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




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


    POTLOK:  cpu time    0.7576: real time    0.7612
    SETDIJ:  cpu time    0.0338: real time    0.0340
    TRIAL :  cpu time    6.6413: real time    6.6516
    CORREC:  cpu time    3.0806: real time    3.0848
    CHARGE:  cpu time    0.8806: real time    0.8815
    --------------------------------------------
      LOOP:  cpu time   11.3974: real time   11.4166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4620404E-03  (-0.1840540E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4130044 magnetization       1.0903131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.33396619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98421437
  PAW double counting   =     66075.20270775   -66862.59147373
  entropy T*S    EENTRO =        -0.00002949
  eigenvalues    EBANDS =     -7673.86870893
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58696221 eV

  energy without entropy =    -1155.58693272  energy(sigma->0) =    -1155.58694747


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




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


    POTLOK:  cpu time    0.7618: real time    0.7625
    SETDIJ:  cpu time    0.0350: real time    0.0349
    TRIAL :  cpu time    6.2891: real time    6.2962
    CORREC:  cpu time    3.0859: real time    3.0883
    CHARGE:  cpu time    0.8738: real time    0.8741
    --------------------------------------------
      LOOP:  cpu time   11.0470: real time   11.0576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4102604E-03  (-0.1621076E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4129781 magnetization       1.0902905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.34313491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98418051
  PAW double counting   =     66075.21109695   -66862.59877207
  entropy T*S    EENTRO =        -0.00003200
  eigenvalues    EBANDS =     -7673.86100488
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58737247 eV

  energy without entropy =    -1155.58734047  energy(sigma->0) =    -1155.58735647


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




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


    POTLOK:  cpu time    0.7590: real time    0.7591
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.3416: real time    6.3448
    CORREC:  cpu time    3.0926: real time    3.0936
    CHARGE:  cpu time    0.8749: real time    0.8752
    --------------------------------------------
      LOOP:  cpu time   11.1027: real time   11.1073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3651864E-03  (-0.1431532E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4129556 magnetization       1.0902698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.35145885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98415609
  PAW double counting   =     66075.21910783   -66862.60585073
  entropy T*S    EENTRO =        -0.00003440
  eigenvalues    EBANDS =     -7673.85395142
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58773766 eV

  energy without entropy =    -1155.58770326  energy(sigma->0) =    -1155.58772046


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




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


    POTLOK:  cpu time    0.8236: real time    0.8239
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.3257: real time    6.3300
    CORREC:  cpu time    3.1285: real time    3.1301
    CHARGE:  cpu time    0.8614: real time    0.8651
    --------------------------------------------
      LOOP:  cpu time   11.1740: real time   11.1835

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3257639E-03  (-0.1269343E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4129360 magnetization       1.0902509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.35901269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98413925
  PAW double counting   =     66075.22669537   -66862.61263482
  entropy T*S    EENTRO =        -0.00003669
  eigenvalues    EBANDS =     -7673.84750755
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58806342 eV

  energy without entropy =    -1155.58802673  energy(sigma->0) =    -1155.58804508


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




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


    POTLOK:  cpu time    0.7456: real time    0.7458
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    6.2898: real time    6.2938
    CORREC:  cpu time    3.0892: real time    3.0913
    CHARGE:  cpu time    0.8702: real time    0.8702
    --------------------------------------------
      LOOP:  cpu time   11.0296: real time   11.0360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2916257E-03  (-0.1133508E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4129190 magnetization       1.0902336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.36588607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98412848
  PAW double counting   =     66075.23385241   -66862.61909715
  entropy T*S    EENTRO =        -0.00003887
  eigenvalues    EBANDS =     -7673.84160745
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58835505 eV

  energy without entropy =    -1155.58831618  energy(sigma->0) =    -1155.58833562


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




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


    POTLOK:  cpu time    0.7550: real time    0.7551
    SETDIJ:  cpu time    0.0342: real time    0.0341
    TRIAL :  cpu time    6.4526: real time    6.4564
    CORREC:  cpu time    3.1677: real time    3.1988
    CHARGE:  cpu time    0.8744: real time    0.8745
    --------------------------------------------
      LOOP:  cpu time   11.2846: real time   11.3197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2627700E-03  (-0.1026306E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4129038 magnetization       1.0902175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.37216940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98412251
  PAW double counting   =     66075.24060656   -66862.62524549
  entropy T*S    EENTRO =        -0.00004095
  eigenvalues    EBANDS =     -7673.83618454
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58861782 eV

  energy without entropy =    -1155.58857686  energy(sigma->0) =    -1155.58859734


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




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


    POTLOK:  cpu time    0.7547: real time    0.7548
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.4133: real time    6.4177
    CORREC:  cpu time    3.0820: real time    3.0847
    CHARGE:  cpu time    0.8709: real time    0.8715
    --------------------------------------------
      LOOP:  cpu time   11.1555: real time   11.1632

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2399589E-03  (-0.9541972E-04)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4128899 magnetization       1.0902020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.37796118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98411938
  PAW double counting   =     66075.24700266   -66862.63110066
  entropy T*S    EENTRO =        -0.00004300
  eigenvalues    EBANDS =     -7673.83116844
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58885778 eV

  energy without entropy =    -1155.58881478  energy(sigma->0) =    -1155.58883628


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




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


    POTLOK:  cpu time    0.7425: real time    0.7428
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.2320: real time    6.2365
    CORREC:  cpu time    3.0870: real time    3.0884
    CHARGE:  cpu time    0.8659: real time    0.8661
    --------------------------------------------
      LOOP:  cpu time   10.9617: real time   10.9683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2249233E-03  (-0.9216906E-04)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4128764 magnetization       1.0901866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.38344447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98411872
  PAW double counting   =     66075.25319422   -66862.63679497
  entropy T*S    EENTRO =        -0.00004508
  eigenvalues    EBANDS =     -7673.82640462
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58908270 eV

  energy without entropy =    -1155.58903762  energy(sigma->0) =    -1155.58906016


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




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


    POTLOK:  cpu time    0.7428: real time    0.7436
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.5871: real time    6.6260
    CORREC:  cpu time    3.0850: real time    3.0867
    CHARGE:  cpu time    0.8735: real time    0.8739
    --------------------------------------------
      LOOP:  cpu time   11.3229: real time   11.3646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2190009E-03  (-0.9311159E-04)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4128629 magnetization       1.0901706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.38882964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98412013
  PAW double counting   =     66075.25939791   -66862.64252173
  entropy T*S    EENTRO =        -0.00004729
  eigenvalues    EBANDS =     -7673.82171471
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58930170 eV

  energy without entropy =    -1155.58925441  energy(sigma->0) =    -1155.58927805


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




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


    POTLOK:  cpu time    0.9500: real time    0.9502
    SETDIJ:  cpu time    0.0509: real time    0.0509
    TRIAL :  cpu time    6.2600: real time    6.2674
    CORREC:  cpu time    3.0931: real time    3.0957
    CHARGE:  cpu time    0.8650: real time    0.8682
    --------------------------------------------
      LOOP:  cpu time   11.2198: real time   11.2331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2230427E-03  (-0.9834748E-04)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4128484 magnetization       1.0901531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.39435338
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98412352
  PAW double counting   =     66075.26587222   -66862.64851429
  entropy T*S    EENTRO =        -0.00004975
  eigenvalues    EBANDS =     -7673.81689693
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58952474 eV

  energy without entropy =    -1155.58947499  energy(sigma->0) =    -1155.58949987


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




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.7563: real time    0.7564
    SETDIJ:  cpu time    0.0410: real time    0.0410
    TRIAL :  cpu time    6.3301: real time    6.3391
    CORREC:  cpu time    3.2400: real time    3.2424
    CHARGE:  cpu time    0.8739: real time    0.8749
    --------------------------------------------
      LOOP:  cpu time   11.2420: real time   11.2544

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2376242E-03  (-0.1080431E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4128321 magnetization       1.0901329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.40027323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98412920
  PAW double counting   =     66075.27291449   -66862.65504358
  entropy T*S    EENTRO =        -0.00005261
  eigenvalues    EBANDS =     -7673.81173092
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.58976237 eV

  energy without entropy =    -1155.58970976  energy(sigma->0) =    -1155.58973606


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




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.7642: real time    0.7648
    SETDIJ:  cpu time    0.0351: real time    0.0351
    TRIAL :  cpu time    6.3899: real time    6.4040
    CORREC:  cpu time    3.2598: real time    3.2614
    CHARGE:  cpu time    0.8721: real time    0.8727
    --------------------------------------------
      LOOP:  cpu time   11.3222: real time   11.3387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2635645E-03  (-0.1223515E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4128133 magnetization       1.0901094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.40686601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98413772
  PAW double counting   =     66075.28084476   -66862.66239824
  entropy T*S    EENTRO =        -0.00005605
  eigenvalues    EBANDS =     -7673.80598297
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59002593 eV

  energy without entropy =    -1155.58996988  energy(sigma->0) =    -1155.58999791


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




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.7415: real time    0.7422
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time    6.3981: real time    6.4011
    CORREC:  cpu time    3.0982: real time    3.0988
    CHARGE:  cpu time    0.8660: real time    0.8660
    --------------------------------------------
      LOOP:  cpu time   11.1388: real time   11.1439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3018475E-03  (-0.1417323E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4127908 magnetization       1.0900811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.41445540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98415022
  PAW double counting   =     66075.29014317   -66862.67103172
  entropy T*S    EENTRO =        -0.00006034
  eigenvalues    EBANDS =     -7673.79936941
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59032778 eV

  energy without entropy =    -1155.59026744  energy(sigma->0) =    -1155.59029761


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




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7649
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.5815: real time    6.6371
    CORREC:  cpu time    3.2004: real time    3.2165
    CHARGE:  cpu time    0.8698: real time    0.8701
    --------------------------------------------
      LOOP:  cpu time   11.4509: real time   11.5230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3544501E-03  (-0.1665251E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4127630 magnetization       1.0900462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.42341019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98416855
  PAW double counting   =     66075.30132647   -66862.68142136
  entropy T*S    EENTRO =        -0.00006582
  eigenvalues    EBANDS =     -7673.79157678
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59068223 eV

  energy without entropy =    -1155.59061641  energy(sigma->0) =    -1155.59064932


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




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.7534: real time    0.7535
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time    6.4358: real time    6.4430
    CORREC:  cpu time    3.0740: real time    3.0761
    CHARGE:  cpu time    0.8696: real time    0.8698
    --------------------------------------------
      LOOP:  cpu time   11.1675: real time   11.1773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4235636E-03  (-0.1967347E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4127279 magnetization       1.0900022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.43415089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98419535
  PAW double counting   =     66075.31501971   -66862.69414053
  entropy T*S    EENTRO =        -0.00007298
  eigenvalues    EBANDS =     -7673.78225503
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59110579 eV

  energy without entropy =    -1155.59103282  energy(sigma->0) =    -1155.59106931


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




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.7489: real time    0.7491
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.2465: real time    6.2515
    CORREC:  cpu time    3.0971: real time    3.0982
    CHARGE:  cpu time    0.8682: real time    0.8686
    --------------------------------------------
      LOOP:  cpu time   10.9952: real time   11.0020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5113153E-03  (-0.2316139E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4126824 magnetization       1.0899466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.44712426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98423381
  PAW double counting   =     66075.33195579   -66862.70985237
  entropy T*S    EENTRO =        -0.00008248
  eigenvalues    EBANDS =     -7673.77104850
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59161711 eV

  energy without entropy =    -1155.59153463  energy(sigma->0) =    -1155.59157587


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




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.7578: real time    0.7585
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time    6.6025: real time    6.6119
    CORREC:  cpu time    3.0770: real time    3.0783
    CHARGE:  cpu time    0.8691: real time    0.8694
    --------------------------------------------
      LOOP:  cpu time   11.3410: real time   11.3525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6190521E-03  (-0.2697838E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4126231 magnetization       1.0898749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.46277707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98428824
  PAW double counting   =     66075.35294801   -66862.72927038
  entropy T*S    EENTRO =        -0.00009523
  eigenvalues    EBANDS =     -7673.75763389
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59223616 eV

  energy without entropy =    -1155.59214093  energy(sigma->0) =    -1155.59218855


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




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.9134: real time    0.9136
    SETDIJ:  cpu time    0.0353: real time    0.0356
    TRIAL :  cpu time    6.3038: real time    6.3073
    CORREC:  cpu time    3.0841: real time    3.0855
    CHARGE:  cpu time    0.8716: real time    0.8716
    --------------------------------------------
      LOOP:  cpu time   11.2090: real time   11.2144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7477602E-03  (-0.3080883E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4125454 magnetization       1.0897823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.48160980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98436745
  PAW double counting   =     66075.37904712   -66862.75333654
  entropy T*S    EENTRO =        -0.00011242
  eigenvalues    EBANDS =     -7673.74164833
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59298392 eV

  energy without entropy =    -1155.59287151  energy(sigma->0) =    -1155.59292771


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




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.7567: real time    0.7567
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time    6.2889: real time    6.2896
    CORREC:  cpu time    3.1197: real time    3.1216
    CHARGE:  cpu time    0.8784: real time    0.8788
    --------------------------------------------
      LOOP:  cpu time   11.0787: real time   11.0817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8953369E-03  (-0.3423652E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4124431 magnetization       1.0896629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.50399925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98448258
  PAW double counting   =     66075.41131804   -66862.78296453
  entropy T*S    EENTRO =        -0.00013551
  eigenvalues    EBANDS =     -7673.72289510
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59387926 eV

  energy without entropy =    -1155.59374375  energy(sigma->0) =    -1155.59381150


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




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.7430: real time    0.7434
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.4387: real time    6.4578
    CORREC:  cpu time    3.2799: real time    3.2800
    CHARGE:  cpu time    0.8687: real time    0.8689
    --------------------------------------------
      LOOP:  cpu time   11.3650: real time   11.3847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057577E-02  (-0.3680528E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4123095 magnetization       1.0895101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.53016618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98464877
  PAW double counting   =     66075.45083910   -66862.81904607
  entropy T*S    EENTRO =        -0.00016624
  eigenvalues    EBANDS =     -7673.70136837
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59493684 eV

  energy without entropy =    -1155.59477060  energy(sigma->0) =    -1155.59485372


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




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.7607: real time    0.7614
    SETDIJ:  cpu time    0.0335: real time    0.0335
    TRIAL :  cpu time    6.2634: real time    6.2662
    CORREC:  cpu time    3.0903: real time    3.0909
    CHARGE:  cpu time    0.8687: real time    0.8694
    --------------------------------------------
      LOOP:  cpu time   11.0176: real time   11.0224

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1228029E-02  (-0.3815188E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4121372 magnetization       1.0893171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.56013488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98488592
  PAW double counting   =     66075.49863897   -66862.86239573
  entropy T*S    EENTRO =        -0.00020647
  eigenvalues    EBANDS =     -7673.67728433
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59616486 eV

  energy without entropy =    -1155.59595840  energy(sigma->0) =    -1155.59606163


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




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.7630: real time    0.7636
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.3975: real time    6.4024
    CORREC:  cpu time    3.1476: real time    3.1598
    CHARGE:  cpu time    0.8718: real time    0.8718
    --------------------------------------------
      LOOP:  cpu time   11.2145: real time   11.2320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398956E-02  (-0.3812511E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4119157 magnetization       1.0890744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.59381603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98522017
  PAW double counting   =     66075.55570279   -66862.91377311
  entropy T*S    EENTRO =        -0.00025803
  eigenvalues    EBANDS =     -7673.65098259
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59756382 eV

  energy without entropy =    -1155.59730579  energy(sigma->0) =    -1155.59743481


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




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.7416: real time    0.7416
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.3949: real time    6.3965
    CORREC:  cpu time    3.0683: real time    3.0692
    CHARGE:  cpu time    0.8665: real time    0.8667
    --------------------------------------------
      LOOP:  cpu time   11.1060: real time   11.1087

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562296E-02  (-0.3677251E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4116358 magnetization       1.0887737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.63071731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98566931
  PAW double counting   =     66075.62296238   -66862.97379712
  entropy T*S    EENTRO =        -0.00032254
  eigenvalues    EBANDS =     -7673.62327676
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.59912612 eV

  energy without entropy =    -1155.59880357  energy(sigma->0) =    -1155.59896484


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




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.7491: real time    0.7491
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.2705: real time    6.2722
    CORREC:  cpu time    3.0800: real time    3.0808
    CHARGE:  cpu time    0.8736: real time    0.8738
    --------------------------------------------
      LOOP:  cpu time   11.0076: real time   11.0103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708423E-02  (-0.3430044E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4112888 magnetization       1.0884075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.67047263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98625703
  PAW double counting   =     66075.70131083   -66863.04308570
  entropy T*S    EENTRO =        -0.00040128
  eigenvalues    EBANDS =     -7673.59481294
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.60083454 eV

  energy without entropy =    -1155.60043326  energy(sigma->0) =    -1155.60063390


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




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.7413: real time    0.7413
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time    6.5356: real time    6.5545
    CORREC:  cpu time    3.0848: real time    3.0851
    CHARGE:  cpu time    0.8724: real time    0.8731
    --------------------------------------------
      LOOP:  cpu time   11.2694: real time   11.2893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1825473E-02  (-0.3096448E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4108674 magnetization       1.0879687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.71273643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98700449
  PAW double counting   =     66075.79155310   -66863.12218590
  entropy T*S    EENTRO =        -0.00049496
  eigenvalues    EBANDS =     -7673.56618541
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.60266001 eV

  energy without entropy =    -1155.60216505  energy(sigma->0) =    -1155.60241253


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




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.7538: real time    0.7540
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.3889: real time    6.3904
    CORREC:  cpu time    3.1548: real time    3.1561
    CHARGE:  cpu time    0.8759: real time    0.8759
    --------------------------------------------
      LOOP:  cpu time   11.2082: real time   11.2110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1897423E-02  (-0.2698602E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4103664 magnetization       1.0874539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.75721690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98792870
  PAW double counting   =     66075.89427866   -66863.21147443
  entropy T*S    EENTRO =        -0.00060349
  eigenvalues    EBANDS =     -7673.53786991
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.60455744 eV

  energy without entropy =    -1155.60395394  energy(sigma->0) =    -1155.60425569


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




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.7590: real time    0.7593
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.3106: real time    6.3121
    CORREC:  cpu time    3.1724: real time    3.1736
    CHARGE:  cpu time    0.9180: real time    0.9185
    --------------------------------------------
      LOOP:  cpu time   11.1957: real time   11.1979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1902884E-02  (-0.2251867E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4097849 magnetization       1.0868658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.80362100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.98904019
  PAW double counting   =     66076.00966120   -66863.31097973
  entropy T*S    EENTRO =        -0.00072553
  eigenvalues    EBANDS =     -7673.51024889
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.60646032 eV

  energy without entropy =    -1155.60573479  energy(sigma->0) =    -1155.60609755


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




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.8301: real time    0.8303
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.5978: real time    6.6091
    CORREC:  cpu time    3.2337: real time    3.2340
    CHARGE:  cpu time    0.8661: real time    0.8662
    --------------------------------------------
      LOOP:  cpu time   11.5623: real time   11.5741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1816206E-02  (-0.1775925E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4091306 magnetization       1.0862158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.85133716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99033331
  PAW double counting   =     66076.13696931   -66863.41994401
  entropy T*S    EENTRO =        -0.00085790
  eigenvalues    EBANDS =     -7673.48386386
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.60827653 eV

  energy without entropy =    -1155.60741863  energy(sigma->0) =    -1155.60784758


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




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.7413: real time    0.7418
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.2840: real time    6.2846
    CORREC:  cpu time    3.1109: real time    3.1110
    CHARGE:  cpu time    0.8724: real time    0.8728
    --------------------------------------------
      LOOP:  cpu time   11.0432: real time   11.0446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1617145E-02  (-0.1294985E-03)
 number of electron     713.9999967 magnetization       2.0000001
 augmentation part      100.4084240 magnetization       1.0855284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.89936441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99177858
  PAW double counting   =     66076.27357412   -66863.53596973
  entropy T*S    EENTRO =        -0.00099483
  eigenvalues    EBANDS =     -7673.45934575
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.60989367 eV

  energy without entropy =    -1155.60889884  energy(sigma->0) =    -1155.60939626


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




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.7547: real time    0.7547
    SETDIJ:  cpu time    0.0335: real time    0.0336
    TRIAL :  cpu time    6.3278: real time    6.3287
    CORREC:  cpu time    3.1429: real time    3.1509
    CHARGE:  cpu time    0.8680: real time    0.8689
    --------------------------------------------
      LOOP:  cpu time   11.1278: real time   11.1375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302728E-02  (-0.8445900E-04)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4077015 magnetization       1.0848455

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.94588111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99330631
  PAW double counting   =     66076.41376246   -66863.65396804
  entropy T*S    EENTRO =        -0.00112761
  eigenvalues    EBANDS =     -7673.43771259
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61119640 eV

  energy without entropy =    -1155.61006879  energy(sigma->0) =    -1155.61063259


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




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.7566: real time    0.7569
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.4912: real time    6.4918
    CORREC:  cpu time    3.0590: real time    3.0593
    CHARGE:  cpu time    0.8669: real time    0.8670
    --------------------------------------------
      LOOP:  cpu time   11.2087: real time   11.2096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9064239E-03  (-0.4730124E-04)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4070083 magnetization       1.0842210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.98811568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99479726
  PAW double counting   =     66076.54799305   -66863.76548671
  entropy T*S    EENTRO =        -0.00124573
  eigenvalues    EBANDS =     -7673.42045454
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61210282 eV

  energy without entropy =    -1155.61085709  energy(sigma->0) =    -1155.61147996


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




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.7567: real time    0.7567
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.2446: real time    6.2451
    CORREC:  cpu time    3.0940: real time    3.1030
    CHARGE:  cpu time    0.8739: real time    0.8739
    --------------------------------------------
      LOOP:  cpu time   11.0038: real time   11.0133

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5079269E-03  (-0.2279021E-04)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4063589 magnetization       1.0836910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69345.02239821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99608544
  PAW double counting   =     66076.66342697   -66863.85901599
  entropy T*S    EENTRO =        -0.00134214
  eigenvalues    EBANDS =     -7673.40975465
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61261075 eV

  energy without entropy =    -1155.61126861  energy(sigma->0) =    -1155.61193968


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




----------------------------------------- Iteration    1(  44)  ---------------------------------------


    POTLOK:  cpu time    0.7481: real time    0.7481
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time    6.5776: real time    6.5892
    CORREC:  cpu time    3.0792: real time    3.0792
    CHARGE:  cpu time    0.8730: real time    0.8734
    --------------------------------------------
      LOOP:  cpu time   11.3128: real time   11.3247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2037914E-03  (-0.3257726E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4061682 magnetization       1.0835626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69345.04494794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99700435
  PAW double counting   =     66076.74783743   -66863.92261560
  entropy T*S    EENTRO =        -0.00136420
  eigenvalues    EBANDS =     -7673.40904205
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61281454 eV

  energy without entropy =    -1155.61145034  energy(sigma->0) =    -1155.61213244


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




----------------------------------------- Iteration    1(  45)  ---------------------------------------


    POTLOK:  cpu time    0.7541: real time    0.7541
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.4111: real time    6.4130
    CORREC:  cpu time    3.0874: real time    3.0886
    CHARGE:  cpu time    0.8719: real time    0.8719
    --------------------------------------------
      LOOP:  cpu time   11.1591: real time   11.1663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2088151E-04  (-0.2417109E-04)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4047160 magnetization       1.0828823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69345.04722878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99713194
  PAW double counting   =     66076.76131995   -66863.92982518
  entropy T*S    EENTRO =        -0.00146593
  eigenvalues    EBANDS =     -7673.41316057
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61283542 eV

  energy without entropy =    -1155.61136950  energy(sigma->0) =    -1155.61210246


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




----------------------------------------- Iteration    1(  46)  ---------------------------------------


    POTLOK:  cpu time    0.7549: real time    0.7552
    SETDIJ:  cpu time    0.0362: real time    0.0362
    TRIAL :  cpu time    6.2481: real time    6.2499
    CORREC:  cpu time    2.6330: real time    2.6344
    CHARGE:  cpu time    0.8669: real time    0.8673
    --------------------------------------------
      LOOP:  cpu time   10.5399: real time   10.5437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2971411E-04  ( 0.9577609E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4040445 magnetization       1.0832092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69345.01712836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99655706
  PAW double counting   =     66076.74048058   -66863.85943115
  entropy T*S    EENTRO =        -0.00138128
  eigenvalues    EBANDS =     -7673.49210931
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61280571 eV

  energy without entropy =    -1155.61142443  energy(sigma->0) =    -1155.61211507


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




----------------------------------------- Iteration    1(  47)  ---------------------------------------


    POTLOK:  cpu time    0.9259: real time    0.9260
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time    6.4306: real time    6.5044
    CORREC:  cpu time    3.1309: real time    3.1319
    CHARGE:  cpu time    0.8655: real time    0.8655
    --------------------------------------------
      LOOP:  cpu time   11.3889: real time   11.4638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6683910E-04  (-0.5060129E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4035688 magnetization       1.0832743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.90303635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99320544
  PAW double counting   =     66076.47840939   -66863.57084833
  entropy T*S    EENTRO =        -0.00136724
  eigenvalues    EBANDS =     -7673.62951283
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61287255 eV

  energy without entropy =    -1155.61150531  energy(sigma->0) =    -1155.61218893


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




----------------------------------------- Iteration    1(  48)  ---------------------------------------


    POTLOK:  cpu time    0.7456: real time    0.7466
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    6.2112: real time    6.2138
    CORREC:  cpu time    3.0664: real time    3.0669
    CHARGE:  cpu time    0.8612: real time    0.8613
    --------------------------------------------
      LOOP:  cpu time   10.9193: real time   10.9235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4771849E-05  (-0.1282416E-04)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4026065 magnetization       1.0831036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.84527882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99194598
  PAW double counting   =     66076.36720006   -66863.44277909
  entropy T*S    EENTRO =        -0.00140327
  eigenvalues    EBANDS =     -7673.70288963
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61287732 eV

  energy without entropy =    -1155.61147405  energy(sigma->0) =    -1155.61217569


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




----------------------------------------- Iteration    1(  49)  ---------------------------------------


    POTLOK:  cpu time    0.7575: real time    0.7583
    SETDIJ:  cpu time    0.0341: real time    0.0340
    TRIAL :  cpu time    6.2840: real time    6.2862
    CORREC:  cpu time    2.7538: real time    2.7545
    CHARGE:  cpu time    0.8807: real time    0.8809
    --------------------------------------------
      LOOP:  cpu time   10.7112: real time   10.7148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9866693E-05  ( 0.5908075E-06)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4027959 magnetization       1.0832592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.77651410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99089089
  PAW double counting   =     66076.25116633   -66863.29483113
  entropy T*S    EENTRO =        -0.00136786
  eigenvalues    EBANDS =     -7673.80248732
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61288719 eV

  energy without entropy =    -1155.61151933  energy(sigma->0) =    -1155.61220326


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




----------------------------------------- Iteration    1(  50)  ---------------------------------------


    POTLOK:  cpu time    0.9112: real time    0.9200
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time    6.3343: real time    6.3384
    CORREC:  cpu time    3.1015: real time    3.1020
    CHARGE:  cpu time    0.8665: real time    0.8665
    --------------------------------------------
      LOOP:  cpu time   11.2488: real time   11.2621

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7897594E-05  (-0.2788071E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4029384 magnetization       1.0831183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.77642354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99039099
  PAW double counting   =     66076.18582423   -66863.23589356
  entropy T*S    EENTRO =        -0.00138589
  eigenvalues    EBANDS =     -7673.79571676
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61289508 eV

  energy without entropy =    -1155.61150919  energy(sigma->0) =    -1155.61220214


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




----------------------------------------- Iteration    1(  51)  ---------------------------------------


    POTLOK:  cpu time    0.7419: real time    0.7420
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time    6.3072: real time    6.3081
    CORREC:  cpu time    2.6155: real time    2.6162
    CHARGE:  cpu time    0.8635: real time    0.8635
    --------------------------------------------
      LOOP:  cpu time   10.5636: real time   10.5653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2493987E-05  ( 0.3625491E-06)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4032583 magnetization       1.0832201

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.81979259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99105033
  PAW double counting   =     66076.22464721   -66863.28030563
  entropy T*S    EENTRO =        -0.00136036
  eigenvalues    EBANDS =     -7673.74740241
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61289758 eV

  energy without entropy =    -1155.61153722  energy(sigma->0) =    -1155.61221740


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




----------------------------------------- Iteration    1(  52)  ---------------------------------------


    POTLOK:  cpu time    0.7572: real time    0.7572
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time    6.4223: real time    6.5307
    CORREC:  cpu time    3.1913: real time    3.2082
    CHARGE:  cpu time    0.8807: real time    0.8810
    --------------------------------------------
      LOOP:  cpu time   11.2856: real time   11.4112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2450717E-05  (-0.9905846E-06)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4032317 magnetization       1.0831321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.84159629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99110485
  PAW double counting   =     66076.21202974   -66863.27838968
  entropy T*S    EENTRO =        -0.00137519
  eigenvalues    EBANDS =     -7673.71497969
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61290003 eV

  energy without entropy =    -1155.61152484  energy(sigma->0) =    -1155.61221244


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




----------------------------------------- Iteration    1(  53)  ---------------------------------------


    POTLOK:  cpu time    0.8351: real time    0.8355
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.4333: real time    6.4379
    CORREC:  cpu time    2.6148: real time    2.6154
    CHARGE:  cpu time    0.8738: real time    0.8740
    --------------------------------------------
      LOOP:  cpu time   10.7916: real time   10.7974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1481574E-05  ( 0.2351826E-06)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4033580 magnetization       1.0831764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.85596738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99143820
  PAW double counting   =     66076.22905159   -66863.29484992
  entropy T*S    EENTRO =        -0.00136398
  eigenvalues    EBANDS =     -7673.70149023
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61290151 eV

  energy without entropy =    -1155.61153753  energy(sigma->0) =    -1155.61221952


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




----------------------------------------- Iteration    1(  54)  ---------------------------------------


    POTLOK:  cpu time    0.7610: real time    0.7610
    SETDIJ:  cpu time    0.0344: real time    0.0344
    TRIAL :  cpu time    6.2595: real time    6.2615
    CORREC:  cpu time    3.1092: real time    3.1097
    CHARGE:  cpu time    0.8748: real time    0.8755
    --------------------------------------------
      LOOP:  cpu time   11.0398: real time   11.0431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1753171E-05  (-0.2149384E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4034161 magnetization       1.0830903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.86600539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99150106
  PAW double counting   =     66076.21880990   -66863.28876384
  entropy T*S    EENTRO =        -0.00137233
  eigenvalues    EBANDS =     -7673.68737243
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61290326 eV

  energy without entropy =    -1155.61153094  energy(sigma->0) =    -1155.61221710


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




----------------------------------------- Iteration    1(  55)  ---------------------------------------


    POTLOK:  cpu time    0.7562: real time    0.7563
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.4760: real time    6.4938
    CORREC:  cpu time    3.0792: real time    3.0798
    CHARGE:  cpu time    0.8712: real time    0.8712
    --------------------------------------------
      LOOP:  cpu time   11.2171: real time   11.2356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1193126E-05  (-0.1442802E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4038359 magnetization       1.0834401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.89915441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99210298
  PAW double counting   =     66076.22054549   -66863.29254444
  entropy T*S    EENTRO =        -0.00129753
  eigenvalues    EBANDS =     -7673.65277316
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61290446 eV

  energy without entropy =    -1155.61160693  energy(sigma->0) =    -1155.61225569


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




----------------------------------------- Iteration    1(  56)  ---------------------------------------


    POTLOK:  cpu time    0.9394: real time    0.9394
    SETDIJ:  cpu time    0.0388: real time    0.0388
    TRIAL :  cpu time    6.2371: real time    6.2375
    CORREC:  cpu time    3.0713: real time    3.0717
    CHARGE:  cpu time    0.8726: real time    0.8725
    --------------------------------------------
      LOOP:  cpu time   11.1599: real time   11.1606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2348930E-04  (-0.1618543E-06)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4038615 magnetization       1.0834606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.89893900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99157157
  PAW double counting   =     66076.12574316   -66863.21033092
  entropy T*S    EENTRO =        -0.00129292
  eigenvalues    EBANDS =     -7673.63991966
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61288097 eV

  energy without entropy =    -1155.61158804  energy(sigma->0) =    -1155.61223451


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




----------------------------------------- Iteration    1(  57)  ---------------------------------------


    POTLOK:  cpu time    0.7586: real time    0.7590
    SETDIJ:  cpu time    0.0343: real time    0.0343
    TRIAL :  cpu time    6.2734: real time    6.2739
    CORREC:  cpu time    3.1160: real time    3.1165
    CHARGE:  cpu time    0.8741: real time    0.8741
    --------------------------------------------
      LOOP:  cpu time   11.0574: real time   11.0586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4291105E-05  (-0.2194474E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4037187 magnetization       1.0833294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.89935585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99154753
  PAW double counting   =     66076.11946448   -66863.20480831
  entropy T*S    EENTRO =        -0.00131795
  eigenvalues    EBANDS =     -7673.63872303
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61287668 eV

  energy without entropy =    -1155.61155873  energy(sigma->0) =    -1155.61221770


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




----------------------------------------- Iteration    1(  58)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7683
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.3797: real time    6.4016
    CORREC:  cpu time    3.2492: real time    3.2495
    CHARGE:  cpu time    0.8696: real time    0.8699
    --------------------------------------------
      LOOP:  cpu time   11.3014: real time   11.3239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2350216E-04  (-0.8951391E-06)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4036185 magnetization       1.0832404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.90636884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99185405
  PAW double counting   =     66076.14365801   -66863.22455547
  entropy T*S    EENTRO =        -0.00133480
  eigenvalues    EBANDS =     -7673.63646140
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61290018 eV

  energy without entropy =    -1155.61156538  energy(sigma->0) =    -1155.61223278


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




----------------------------------------- Iteration    1(  59)  ---------------------------------------


    POTLOK:  cpu time    0.7439: real time    0.7448
    SETDIJ:  cpu time    0.0340: real time    0.0341
    TRIAL :  cpu time    6.2325: real time    6.2340
    CORREC:  cpu time    3.0641: real time    3.0709
    CHARGE:  cpu time    0.8725: real time    0.8736
    --------------------------------------------
      LOOP:  cpu time   10.9478: real time   10.9581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8196243E-05  (-0.3483240E-06)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4035481 magnetization       1.0831837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.91085173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99206025
  PAW double counting   =     66076.15947668   -66863.23722469
  entropy T*S    EENTRO =        -0.00134537
  eigenvalues    EBANDS =     -7673.63532549
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61290838 eV

  energy without entropy =    -1155.61156300  energy(sigma->0) =    -1155.61223569


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




----------------------------------------- Iteration    1(  60)  ---------------------------------------


    POTLOK:  cpu time    0.7421: real time    0.7422
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.3204: real time    6.3235
    CORREC:  cpu time    3.1245: real time    3.1402
    CHARGE:  cpu time    0.8668: real time    0.8709
    --------------------------------------------
      LOOP:  cpu time   11.0883: real time   11.1113

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012261E-05  (-0.8715809E-07)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4035204 magnetization       1.0831665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.91322548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99218676
  PAW double counting   =     66076.16829635   -66863.24378329
  entropy T*S    EENTRO =        -0.00134839
  eigenvalues    EBANDS =     -7673.63533077
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61291039 eV

  energy without entropy =    -1155.61156199  energy(sigma->0) =    -1155.61223619


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




----------------------------------------- Iteration    1(  61)  ---------------------------------------


    POTLOK:  cpu time    0.7549: real time    0.7554
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.3611: real time    6.3667
    CORREC:  cpu time    2.6157: real time    2.6169
    CHARGE:  cpu time    0.8656: real time    0.8658
    --------------------------------------------
      LOOP:  cpu time   10.6321: real time   10.6393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1771987E-06  ( 0.1799311E-05)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4035037 magnetization       1.0831761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.91346373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99221890
  PAW double counting   =     66076.16952662   -66863.24408022
  entropy T*S    EENTRO =        -0.00134581
  eigenvalues    EBANDS =     -7673.63605515
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61291056 eV

  energy without entropy =    -1155.61156476  energy(sigma->0) =    -1155.61223766


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




----------------------------------------- Iteration    1(  62)  ---------------------------------------


    POTLOK:  cpu time    0.7425: real time    0.7429
    SETDIJ:  cpu time    0.0336: real time    0.0336
    TRIAL :  cpu time    6.2301: real time    6.2349
    CORREC:  cpu time   12.2248: real time   12.2769
    CHARGE:  cpu time    0.8724: real time    0.8727
    --------------------------------------------
      LOOP:  cpu time   20.1045: real time   20.1617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3272944E-06  (-0.7310695E-07)
 number of electron     713.9999968 magnetization       2.0000001
 augmentation part      100.4033116 magnetization       1.0831086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       516.84469257
  Ewald energy   TEWEN  =     31655.85637314
  -Hartree energ DENC   =    -69344.91104917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2636.99217524
  PAW double counting   =     66076.16137988   -66863.23519490
  entropy T*S    EENTRO =        -0.00135346
  eigenvalues    EBANDS =     -7673.63916755
  atomic energy  EATOM  =     41840.31922570
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.61291089 eV

  energy without entropy =    -1155.61155743  energy(sigma->0) =    -1155.61223416


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


  average scaling for gradient   0.9886


 average (electrostatic) potential at core
  the test charge radii are     1.0452  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -90.7677       2 -90.7677       3 -92.4180       4 -90.7832       5 -90.7683
       6 -90.7684       7 -90.7684       8 -90.7683       9 -90.7665      10 -90.7666
      11 -90.7763      12 -90.7762      13 -40.2142      14 -40.2223      15 -40.2233
      16 -40.2152      17 -40.2765      18 -40.2013      19 -40.2031      20 -40.2784
      21 -40.2434      22 -40.2434      23 -40.2229      24 -40.2148      25 -40.2488
      26 -40.2488      27 -40.2014      28 -40.2766      29 -40.2212      30 -40.2111
      31 -40.2136      32 -40.2217      33 -40.2133      34 -40.2234      35 -40.2822
      36 -40.2069      37 -59.8780      38 -59.8817      39 -59.8810      40 -59.8773
      41 -60.0041      42 -60.0041      43 -60.0056      44 -60.0056      45 -59.8952
      46 -59.8856      47 -59.8807      48 -59.8807      49 -59.8848      50 -59.8945
      51 -59.8854      52 -59.8950      53 -59.8798      54 -59.8799      55 -59.8743
      56 -59.8744      57 -59.8822      58 -59.8821      59 -59.9075      60 -59.8978
      61 -57.4970      62 -57.5004      63 -57.5015      64 -57.4982      65 -57.5562
      66 -57.5562      67 -57.5595      68 -57.5594      69 -57.5315      70 -57.5204
      71 -57.5001      72 -57.4990      73 -57.5230      74 -57.5341      75 -57.5202
      76 -57.5313      77 -57.4977      78 -57.4987      79 -57.4975      80 -57.4985
      81 -57.5008      82 -57.4998      83 -57.5385      84 -57.5273      85 -57.3025
      86 -57.3061      87 -57.3074      88 -57.3038      89 -57.3586      90 -57.3226
      91 -57.3257      92 -57.3618      93 -57.3364      94 -57.3364      95 -57.3070
      96 -57.3034      97 -57.3411      98 -57.3411      99 -57.3226     100 -57.3586
     101 -57.3042     102 -57.3025     103 -57.3020     104 -57.3057     105 -57.3044
     106 -57.3061     107 -57.3635     108 -57.3274     109 -78.9343     110 -78.9373
     111 -78.9326     112 -78.9355     113 -79.0949     114 -79.0679     115 -79.0962
     116 -79.0694     117 -78.9485     118 -78.9431     119 -78.9376     120 -78.9357
     121 -78.9419     122 -78.9473     123 -78.9509     124 -78.9386     125 -78.9348
     126 -78.9364     127 -78.9297     128 -78.9276     129 -78.9385     130 -78.9370
     131 -78.9649     132 -78.9527     133 -78.9354     134 -78.9325     135 -78.9371
     136 -78.9341     137 -79.0680     138 -79.0950     139 -79.0694     140 -79.0962
     141 -78.9432     142 -78.9486     143 -78.9350     144 -78.9370     145 -78.9627
     146 -78.9572     147 -78.9385     148 -78.9508     149 -78.9372     150 -78.9357
     151 -78.9369     152 -78.9389     153 -78.9276     154 -78.9293     155 -78.9373
     156 -78.9497     157 -77.8574
 
 
 
 E-fermi :  -2.3545     XC(G=0):  -4.1684     alpha+bet : -3.0989


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6922      1.00000
      2     -25.5597      1.00000
      3     -25.5536      1.00000
      4     -25.5514      1.00000
      5     -25.5496      1.00000
      6     -25.5430      1.00000
      7     -25.4666      1.00000
      8     -25.4418      1.00000
      9     -25.3424      1.00000
     10     -25.3321      1.00000
     11     -25.3207      1.00000
     12     -25.3177      1.00000
     13     -25.3157      1.00000
     14     -25.3096      1.00000
     15     -25.2918      1.00000
     16     -25.2911      1.00000
     17     -25.2876      1.00000
     18     -25.2857      1.00000
     19     -25.2813      1.00000
     20     -25.1969      1.00000
     21     -25.1925      1.00000
     22     -25.1903      1.00000
     23     -25.1875      1.00000
     24     -25.1815      1.00000
     25     -23.3840      1.00000
     26     -23.2394      1.00000
     27     -23.2369      1.00000
     28     -23.2358      1.00000
     29     -23.2345      1.00000
     30     -23.2263      1.00000
     31     -23.1551      1.00000
     32     -23.1360      1.00000
     33     -23.0758      1.00000
     34     -23.0114      1.00000
     35     -23.0041      1.00000
     36     -23.0019      1.00000
     37     -23.0009      1.00000
     38     -22.9920      1.00000
     39     -22.9797      1.00000
     40     -22.9778      1.00000
     41     -22.9772      1.00000
     42     -22.9736      1.00000
     43     -22.9700      1.00000
     44     -22.9205      1.00000
     45     -22.9188      1.00000
     46     -22.9181      1.00000
     47     -22.9170      1.00000
     48     -22.9090      1.00000
     49     -20.5483      1.00000
     50     -19.9362      1.00000
     51     -19.9253      1.00000
     52     -19.9249      1.00000
     53     -19.9201      1.00000
     54     -19.8920      1.00000
     55     -19.8851      1.00000
     56     -19.8819      1.00000
     57     -19.8806      1.00000
     58     -17.4964      1.00000
     59     -17.4792      1.00000
     60     -17.4622      1.00000
     61     -17.4581      1.00000
     62     -17.4460      1.00000
     63     -17.4438      1.00000
     64     -17.4413      1.00000
     65     -17.4313      1.00000
     66     -17.4261      1.00000
     67     -17.4094      1.00000
     68     -17.3985      1.00000
     69     -17.3967      1.00000
     70     -17.3964      1.00000
     71     -17.3957      1.00000
     72     -17.3939      1.00000
     73     -17.3903      1.00000
     74     -14.3976      1.00000
     75     -14.3811      1.00000
     76     -14.3593      1.00000
     77     -14.3448      1.00000
     78     -14.3444      1.00000
     79     -14.2682      1.00000
     80     -14.2638      1.00000
     81     -14.2611      1.00000
     82     -14.2503      1.00000
     83     -14.2360      1.00000
     84     -14.2248      1.00000
     85     -14.2200      1.00000
     86     -14.2189      1.00000
     87     -14.2149      1.00000
     88     -14.2122      1.00000
     89     -14.2109      1.00000
     90     -14.0680      1.00000
     91     -13.8046      1.00000
     92     -13.7734      1.00000
     93     -13.7580      1.00000
     94     -13.6799      1.00000
     95     -13.6739      1.00000
     96     -13.6340      1.00000
     97     -13.6299      1.00000
     98     -11.8733      1.00000
     99     -11.8583      1.00000
    100     -11.7267      1.00000
    101     -11.7240      1.00000
    102     -11.7213      1.00000
    103     -11.4978      1.00000
    104     -11.4946      1.00000
    105     -11.4912      1.00000
    106     -11.4460      1.00000
    107     -11.4424      1.00000
    108     -11.4401      1.00000
    109     -11.4160      1.00000
    110     -11.4018      1.00000
    111     -11.3906      1.00000
    112     -11.3682      1.00000
    113     -11.3622      1.00000
    114     -11.2493      1.00000
    115     -11.2251      1.00000
    116     -11.2168      1.00000
    117     -11.1053      1.00000
    118     -10.9653      1.00000
    119     -10.9553      1.00000
    120     -10.9206      1.00000
    121     -10.9145      1.00000
    122     -10.9120      1.00000
    123     -10.8839      1.00000
    124     -10.8687      1.00000
    125     -10.8639      1.00000
    126     -10.8290      1.00000
    127     -10.8229      1.00000
    128     -10.7623      1.00000
    129     -10.6655      1.00000
    130     -10.6569      1.00000
    131     -10.6066      1.00000
    132     -10.6015      1.00000
    133     -10.3814      1.00000
    134     -10.2916      1.00000
    135     -10.2879      1.00000
    136     -10.1811      1.00000
    137     -10.1581      1.00000
    138     -10.0943      1.00000
    139     -10.0774      1.00000
    140     -10.0416      1.00000
    141      -9.9987      1.00000
    142      -9.9974      1.00000
    143      -9.9897      1.00000
    144      -9.9855      1.00000
    145      -9.9729      1.00000
    146      -9.9674      1.00000
    147      -9.9059      1.00000
    148      -9.8650      1.00000
    149      -9.8611      1.00000
    150      -9.8230      1.00000
    151      -9.8153      1.00000
    152      -9.7632      1.00000
    153      -9.7617      1.00000
    154      -9.7523      1.00000
    155      -9.7357      1.00000
    156      -9.7352      1.00000
    157      -9.7212      1.00000
    158      -9.7180      1.00000
    159      -9.7088      1.00000
    160      -9.7074      1.00000
    161      -9.6933      1.00000
    162      -9.6879      1.00000
    163      -9.6870      1.00000
    164      -9.6751      1.00000
    165      -9.6713      1.00000
    166      -9.6631      1.00000
    167      -9.6619      1.00000
    168      -9.6600      1.00000
    169      -9.6578      1.00000
    170      -9.5652      1.00000
    171      -9.5327      1.00000
    172      -9.5287      1.00000
    173      -9.4733      1.00000
    174      -9.4551      1.00000
    175      -9.4485      1.00000
    176      -9.4325      1.00000
    177      -9.3162      1.00000
    178      -9.3116      1.00000
    179      -9.2785      1.00000
    180      -9.1625      1.00000
    181      -9.1296      1.00000
    182      -9.1231      1.00000
    183      -9.1171      1.00000
    184      -9.1130      1.00000
    185      -9.0804      1.00000
    186      -9.0765      1.00000
    187      -9.0760      1.00000
    188      -8.9842      1.00000
    189      -8.9831      1.00000
    190      -8.9803      1.00000
    191      -8.9762      1.00000
    192      -8.9410      1.00000
    193      -8.9357      1.00000
    194      -8.9302      1.00000
    195      -8.9274      1.00000
    196      -8.8173      1.00000
    197      -8.7541      1.00000
    198      -8.7466      1.00000
    199      -8.5005      1.00000
    200      -8.4442      1.00000
    201      -8.4394      1.00000
    202      -7.6428      1.00000
    203      -7.5353      1.00000
    204      -7.4983      1.00000
    205      -7.4883      1.00000
    206      -7.4862      1.00000
    207      -7.4486      1.00000
    208      -7.4465      1.00000
    209      -7.3870      1.00000
    210      -7.3550      1.00000
    211      -7.3427      1.00000
    212      -7.3143      1.00000
    213      -7.3139      1.00000
    214      -7.3050      1.00000
    215      -7.2537      1.00000
    216      -7.2294      1.00000
    217      -7.2261      1.00000
    218      -7.2105      1.00000
    219      -7.2070      1.00000
    220      -7.2041      1.00000
    221      -7.1973      1.00000
    222      -7.1914      1.00000
    223      -7.1747      1.00000
    224      -7.1657      1.00000
    225      -7.1553      1.00000
    226      -7.1432      1.00000
    227      -7.1421      1.00000
    228      -7.1361      1.00000
    229      -7.1019      1.00000
    230      -7.0671      1.00000
    231      -7.0518      1.00000
    232      -6.9590      1.00000
    233      -6.9563      1.00000
    234      -6.9547      1.00000
    235      -6.9519      1.00000
    236      -6.9457      1.00000
    237      -6.6896      1.00000
    238      -6.6746      1.00000
    239      -6.6709      1.00000
    240      -6.6491      1.00000
    241      -6.6266      1.00000
    242      -6.5869      1.00000
    243      -6.5756      1.00000
    244      -6.5393      1.00000
    245      -6.5029      1.00000
    246      -6.4984      1.00000
    247      -6.3211      1.00000
    248      -6.3138      1.00000
    249      -6.3047      1.00000
    250      -6.1294      1.00000
    251      -5.9396      1.00000
    252      -5.9368      1.00000
    253      -5.9065      1.00000
    254      -5.8925      1.00000
    255      -5.8863      1.00000
    256      -5.8780      1.00000
    257      -5.8742      1.00000
    258      -5.8695      1.00000
    259      -5.8679      1.00000
    260      -5.8203      1.00000
    261      -5.8174      1.00000
    262      -5.7930      1.00000
    263      -5.7913      1.00000
    264      -5.7900      1.00000
    265      -5.7897      1.00000
    266      -5.7825      1.00000
    267      -5.7770      1.00000
    268      -5.7755      1.00000
    269      -5.7490      1.00000
    270      -5.7444      1.00000
    271      -5.7375      1.00000
    272      -5.7314      1.00000
    273      -5.7102      1.00000
    274      -5.7063      1.00000
    275      -5.6786      1.00000
    276      -5.6747      1.00000
    277      -5.6711      1.00000
    278      -5.6412      1.00000
    279      -5.6325      1.00000
    280      -5.6293      1.00000
    281      -5.6285      1.00000
    282      -5.6211      1.00000
    283      -5.2913      1.00000
    284      -5.2551      1.00000
    285      -5.2508      1.00000
    286      -5.2434      1.00000
    287      -5.2360      1.00000
    288      -5.2344      1.00000
    289      -5.2290      1.00000
    290      -5.2244      1.00000
    291      -5.2113      1.00000
    292      -5.1980      1.00000
    293      -5.1964      1.00000
    294      -5.1938      1.00000
    295      -5.1813      1.00000
    296      -5.1433      1.00000
    297      -5.0709      1.00000
    298      -5.0332      1.00000
    299      -5.0065      1.00000
    300      -4.9985      1.00000
    301      -4.9931      1.00000
    302      -4.9680      1.00000
    303      -4.9657      1.00000
    304      -4.9567      1.00000
    305      -4.8935      1.00000
    306      -4.8475      1.00000
    307      -4.8459      1.00000
    308      -4.8352      1.00000
    309      -4.7720      1.00000
    310      -4.7532      1.00000
    311      -4.7391      1.00000
    312      -4.7374      1.00000
    313      -4.7281      1.00000
    314      -4.7233      1.00000
    315      -4.7218      1.00000
    316      -4.7188      1.00000
    317      -4.7143      1.00000
    318      -4.7104      1.00000
    319      -4.7098      1.00000
    320      -4.7095      1.00000
    321      -4.7076      1.00000
    322      -4.3160      1.00000
    323      -3.9485      1.00000
    324      -3.9403      1.00000
    325      -3.8316      1.00000
    326      -3.5729      1.00000
    327      -3.5600      1.00000
    328      -3.5587      1.00000
    329      -3.5576      1.00000
    330      -3.5552      1.00000
    331      -3.5458      1.00000
    332      -3.5444      1.00000
    333      -3.5419      1.00000
    334      -3.5399      1.00000
    335      -3.5382      1.00000
    336      -3.3989      1.00000
    337      -3.3222      1.00000
    338      -3.3188      1.00000
    339      -3.2900      1.00000
    340      -3.2784      1.00000
    341      -3.0157      1.00000
    342      -3.0076      1.00000
    343      -2.9448      1.00000
    344      -2.5111      1.00000
    345      -2.5097      1.00000
    346      -2.5085      1.00000
    347      -2.5064      1.00000
    348      -2.5048      1.00000
    349      -2.5036      1.00000
    350      -2.5025      1.00000
    351      -2.5018      1.00000
    352      -2.4991      1.00000
    353      -2.4979      1.00000
    354      -2.4059      0.99779
    355      -2.4039      0.99530
    356      -2.4029      0.99251
    357      -2.4023      0.98992
    358      -2.4016      0.98496
    359      -2.3667      0.03951
    360      -1.7792      0.00000
    361      -1.7720      0.00000
    362      -1.7706      0.00000
    363      -1.7694      0.00000
    364      -1.7680      0.00000
    365      -1.6963      0.00000
    366      -0.9383      0.00000
    367      -0.9312      0.00000
    368      -0.9194      0.00000
    369      -0.9177      0.00000
    370      -0.8872      0.00000
    371      -0.8269      0.00000
    372      -0.7422      0.00000
    373      -0.7313      0.00000
    374      -0.7257      0.00000
    375      -0.7153      0.00000
    376      -0.7036      0.00000
    377      -0.6847      0.00000
    378      -0.6757      0.00000
    379      -0.6722      0.00000
    380      -0.6677      0.00000
    381      -0.6677      0.00000
    382      -0.6356      0.00000
    383      -0.6338      0.00000
    384      -0.6140      0.00000
    385      -0.6109      0.00000
    386      -0.5847      0.00000
    387      -0.5754      0.00000
    388      -0.5694      0.00000
    389      -0.5630      0.00000
    390      -0.4979      0.00000
    391      -0.4705      0.00000
    392      -0.4658      0.00000
    393       0.2642      0.00000
    394       0.3263      0.00000
    395       0.3445      0.00000
    396       0.3561      0.00000
    397       0.3584      0.00000
    398       0.5969      0.00000
    399       0.6092      0.00000
    400       0.6310      0.00000
    401       1.3325      0.00000
    402       1.7746      0.00000
    403       2.0273      0.00000
    404       2.0345      0.00000
    405       2.0493      0.00000
    406       2.1032      0.00000
    407       2.1081      0.00000
    408       2.1208      0.00000
    409       2.1790      0.00000
    410       2.2399      0.00000
    411       2.2566      0.00000
    412       2.2713      0.00000
    413       2.2924      0.00000
    414       2.3195      0.00000
    415       2.3861      0.00000
    416       2.5552      0.00000
    417       2.5767      0.00000
    418       2.5882      0.00000
    419       2.6066      0.00000
    420       2.6145      0.00000
    421       2.6379      0.00000
    422       2.6565      0.00000
    423       2.6606      0.00000
    424       2.6629      0.00000
    425       2.6810      0.00000
    426       2.7006      0.00000
    427       2.7792      0.00000
    428       2.8449      0.00000
    429       2.8555      0.00000
    430       2.8603      0.00000
    431       2.8891      0.00000
    432       2.9138      0.00000
    433       2.9214      0.00000
    434       2.9769      0.00000
    435       3.0221      0.00000
    436       3.0570      0.00000
    437       3.1228      0.00000
    438       3.1417      0.00000
    439       3.1604      0.00000
    440       3.2688      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6982      1.00000
      2     -25.5595      1.00000
      3     -25.5537      1.00000
      4     -25.5515      1.00000
      5     -25.5497      1.00000
      6     -25.5429      1.00000
      7     -25.4736      1.00000
      8     -25.4488      1.00000
      9     -25.3489      1.00000
     10     -25.3320      1.00000
     11     -25.3209      1.00000
     12     -25.3176      1.00000
     13     -25.3158      1.00000
     14     -25.3096      1.00000
     15     -25.2919      1.00000
     16     -25.2910      1.00000
     17     -25.2876      1.00000
     18     -25.2856      1.00000
     19     -25.2812      1.00000
     20     -25.1971      1.00000
     21     -25.1923      1.00000
     22     -25.1901      1.00000
     23     -25.1873      1.00000
     24     -25.1815      1.00000
     25     -23.3889      1.00000
     26     -23.2391      1.00000
     27     -23.2371      1.00000
     28     -23.2359      1.00000
     29     -23.2347      1.00000
     30     -23.2263      1.00000
     31     -23.1631      1.00000
     32     -23.1440      1.00000
     33     -23.0826      1.00000
     34     -23.0111      1.00000
     35     -23.0046      1.00000
     36     -23.0019      1.00000
     37     -23.0013      1.00000
     38     -22.9919      1.00000
     39     -22.9800      1.00000
     40     -22.9776      1.00000
     41     -22.9771      1.00000
     42     -22.9736      1.00000
     43     -22.9700      1.00000
     44     -22.9207      1.00000
     45     -22.9187      1.00000
     46     -22.9175      1.00000
     47     -22.9166      1.00000
     48     -22.9089      1.00000
     49     -19.9380      1.00000
     50     -19.9257      1.00000
     51     -19.9254      1.00000
     52     -19.9205      1.00000
     53     -19.8921      1.00000
     54     -19.8851      1.00000
     55     -19.8819      1.00000
     56     -19.8806      1.00000
     57     -18.9713      1.00000
     58     -17.4953      1.00000
     59     -17.4793      1.00000
     60     -17.4624      1.00000
     61     -17.4584      1.00000
     62     -17.4469      1.00000
     63     -17.4437      1.00000
     64     -17.4422      1.00000
     65     -17.4314      1.00000
     66     -17.4262      1.00000
     67     -17.4095      1.00000
     68     -17.3985      1.00000
     69     -17.3967      1.00000
     70     -17.3963      1.00000
     71     -17.3957      1.00000
     72     -17.3939      1.00000
     73     -17.3903      1.00000
     74     -14.3956      1.00000
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     91     -13.8021      1.00000
     92     -13.7726      1.00000
     93     -13.7581      1.00000
     94     -13.6805      1.00000
     95     -13.6746      1.00000
     96     -13.6340      1.00000
     97     -13.6299      1.00000
     98     -11.8679      1.00000
     99     -11.8584      1.00000
    100     -11.7239      1.00000
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    112     -11.3683      1.00000
    113     -11.3623      1.00000
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    115     -11.2228      1.00000
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    119     -10.9518      1.00000
    120     -10.9206      1.00000
    121     -10.9145      1.00000
    122     -10.9084      1.00000
    123     -10.8838      1.00000
    124     -10.8687      1.00000
    125     -10.8546      1.00000
    126     -10.8284      1.00000
    127     -10.8226      1.00000
    128     -10.7527      1.00000
    129     -10.6626      1.00000
    130     -10.6540      1.00000
    131     -10.6066      1.00000
    132     -10.6016      1.00000
    133     -10.3490      1.00000
    134     -10.2904      1.00000
    135     -10.2870      1.00000
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    140     -10.0413      1.00000
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    174      -9.4549      1.00000
    175      -9.4483      1.00000
    176      -9.4333      1.00000
    177      -9.3170      1.00000
    178      -9.3125      1.00000
    179      -9.2785      1.00000
    180      -9.1630      1.00000
    181      -9.1294      1.00000
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    183      -9.1140      1.00000
    184      -9.1079      1.00000
    185      -9.0802      1.00000
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    188      -8.9823      1.00000
    189      -8.9814      1.00000
    190      -8.9767      1.00000
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    192      -8.9410      1.00000
    193      -8.9357      1.00000
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    196      -8.8193      1.00000
    197      -8.7539      1.00000
    198      -8.7465      1.00000
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    200      -8.4442      1.00000
    201      -8.4394      1.00000
    202      -7.6328      1.00000
    203      -7.5243      1.00000
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    205      -7.4873      1.00000
    206      -7.4827      1.00000
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    209      -7.3466      1.00000
    210      -7.3320      1.00000
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    213      -7.2563      1.00000
    214      -7.2371      1.00000
    215      -7.2276      1.00000
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    219      -7.2026      1.00000
    220      -7.1948      1.00000
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    222      -7.1739      1.00000
    223      -7.1661      1.00000
    224      -7.1428      1.00000
    225      -7.1396      1.00000
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    227      -7.0931      1.00000
    228      -7.0845      1.00000
    229      -7.0644      1.00000
    230      -7.0518      1.00000
    231      -6.9593      1.00000
    232      -6.9566      1.00000
    233      -6.9549      1.00000
    234      -6.9522      1.00000
    235      -6.9461      1.00000
    236      -6.6669      1.00000
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    238      -6.6455      1.00000
    239      -6.6242      1.00000
    240      -6.5902      1.00000
    241      -6.5860      1.00000
    242      -6.5322      1.00000
    243      -6.5060      1.00000
    244      -6.5005      1.00000
    245      -6.4063      1.00000
    246      -6.3641      1.00000
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    250      -5.9405      1.00000
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    256      -5.8715      1.00000
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    264      -5.7889      1.00000
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    288      -5.2343      1.00000
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    290      -5.2162      1.00000
    291      -5.1976      1.00000
    292      -5.1941      1.00000
    293      -5.1662      1.00000
    294      -5.1466      1.00000
    295      -5.0731      1.00000
    296      -5.0160      1.00000
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    298      -4.9988      1.00000
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    300      -4.9680      1.00000
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    302      -4.9565      1.00000
    303      -4.8936      1.00000
    304      -4.8503      1.00000
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    307      -4.7838      1.00000
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    311      -4.7395      1.00000
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    315      -4.7211      1.00000
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    320      -4.7097      1.00000
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    322      -3.9233      1.00000
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    344      -2.5107      1.00000
    345      -2.5084      1.00000
    346      -2.5071      1.00000
    347      -2.5060      1.00000
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    349      -2.5042      1.00000
    350      -2.5016      1.00000
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    375      -0.7154      0.00000
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    397       0.3616      0.00000
    398       0.5957      0.00000
    399       0.6114      0.00000
    400       0.6309      0.00000
    401       1.3330      0.00000
    402       1.7752      0.00000
    403       2.0274      0.00000
    404       2.0352      0.00000
    405       2.0470      0.00000
    406       2.1033      0.00000
    407       2.1095      0.00000
    408       2.1199      0.00000
    409       2.1804      0.00000
    410       2.2401      0.00000
    411       2.2590      0.00000
    412       2.2714      0.00000
    413       2.2925      0.00000
    414       2.3219      0.00000
    415       2.3973      0.00000
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    420       2.6154      0.00000
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    426       2.7040      0.00000
    427       2.8008      0.00000
    428       2.8448      0.00000
    429       2.8588      0.00000
    430       2.8632      0.00000
    431       2.9129      0.00000
    432       2.9178      0.00000
    433       2.9640      0.00000
    434       3.0128      0.00000
    435       3.0710      0.00000
    436       3.1216      0.00000
    437       3.1348      0.00000
    438       3.1597      0.00000
    439       3.2201      0.00000
    440       3.2910      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
 -8.229   0.000  -0.053  -0.022   0.103  -8.594   0.000  -0.052
  0.000  -8.445  -0.094  -0.003  -0.041   0.000  -8.801  -0.091
 -0.053  -0.094  -8.620  -0.050  -0.131  -0.052  -0.091  -8.970
 -0.022  -0.003  -0.050  -8.217   0.073  -0.021  -0.003  -0.048
  0.103  -0.041  -0.131   0.073  -8.475   0.099  -0.039  -0.126
 -8.594   0.000  -0.052  -0.021   0.099  -8.909   0.000  -0.050
  0.000  -8.801  -0.091  -0.003  -0.039   0.000  -9.107  -0.088
 -0.052  -0.091  -8.970  -0.048  -0.126  -0.050  -0.088  -9.270
 -0.021  -0.003  -0.048  -8.582   0.070  -0.021  -0.003  -0.046
  0.099  -0.039  -0.126   0.070  -8.831   0.095  -0.038  -0.120
 -0.008   0.004   0.021  -0.006  -0.038  -0.008   0.004   0.020
 -0.015   0.007   0.038  -0.011  -0.069  -0.015   0.007   0.036
  0.011  -0.001   0.002   0.000  -0.000   0.011  -0.001   0.002
  0.000  -0.001  -0.000   0.011  -0.001   0.000  -0.001  -0.000
 -0.004   0.000  -0.010  -0.003   0.018  -0.004   0.000  -0.010
  0.015  -0.001   0.002   0.000  -0.000   0.015  -0.001   0.002
  0.000  -0.002  -0.000   0.015  -0.002   0.000  -0.002  -0.000
 -0.006   0.000  -0.013  -0.004   0.022  -0.006   0.000  -0.012
 pseudopotential strength for first ion, spin component:           2
 -8.233  -0.000   0.053  -0.020  -0.102  -8.598  -0.000   0.051
 -0.000  -8.447  -0.095   0.003  -0.041  -0.000  -8.803  -0.091
  0.053  -0.095  -8.623   0.050  -0.132   0.051  -0.091  -8.973
 -0.020   0.003   0.050  -8.223  -0.073  -0.019   0.003   0.048
 -0.102  -0.041  -0.132  -0.073  -8.478  -0.099  -0.039  -0.126
 -8.598  -0.000   0.051  -0.019  -0.099  -8.913  -0.000   0.050
 -0.000  -8.803  -0.091   0.003  -0.039  -0.000  -9.109  -0.088
  0.051  -0.091  -8.973   0.048  -0.126   0.050  -0.088  -9.273
 -0.019   0.003   0.048  -8.588  -0.070  -0.018   0.003   0.046
 -0.099  -0.039  -0.126  -0.070  -8.834  -0.095  -0.038  -0.121
  0.008   0.003   0.021   0.006  -0.038   0.008   0.003   0.020
  0.015   0.006   0.038   0.011  -0.069   0.015   0.006   0.036
  0.011   0.001  -0.002   0.000   0.000   0.011   0.001  -0.002
  0.000   0.001   0.000   0.011   0.001   0.000   0.001   0.000
  0.004   0.000  -0.010   0.003   0.018   0.004   0.000  -0.010
  0.015   0.001  -0.002   0.000   0.000   0.015   0.001  -0.002
  0.000   0.002   0.000   0.015   0.002   0.000   0.002   0.001
  0.006   0.000  -0.013   0.004   0.022   0.006   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  4.733   0.001   0.000  -0.074   0.001  -2.232  -0.001  -0.000   0.021  -0.001  -0.000   0.000  -0.061   0.004  -0.000  -0.019
  0.001   5.671  -0.357   0.000  -0.329  -0.001  -3.530  -0.658  -0.000  -0.280  -0.050   0.016   0.000   0.000   0.012   0.000
  0.000  -0.357   3.841   0.001   1.108  -0.000  -0.653  -4.409  -0.001  -1.496  -0.922   0.188   0.000   0.000   0.004  -0.000
 -0.074   0.000   0.001   4.775  -0.001   0.021  -0.000  -0.001  -2.244   0.000  -0.001   0.000   0.004  -0.064   0.000   0.000
  0.001  -0.329   1.108  -0.001   2.638  -0.001  -0.289  -1.491   0.000  -2.741   1.625  -0.335   0.000  -0.000  -0.016  -0.000
 -2.232  -0.001  -0.000   0.021  -0.001   1.725   0.000   0.000  -0.002   0.001   0.000  -0.000   0.084  -0.003   0.000   0.006
 -0.001  -3.530  -0.653  -0.000  -0.289   0.000   3.213   1.337   0.000   0.692   0.044  -0.012  -0.000  -0.000  -0.008   0.000
 -0.000  -0.658  -4.409  -0.001  -1.491   0.000   1.337   5.900   0.001   1.765   0.917  -0.230  -0.000  -0.001  -0.091   0.000
  0.021  -0.000  -0.001  -2.244   0.000  -0.002   0.000   0.001   1.726  -0.000   0.000  -0.000  -0.003   0.085  -0.000  -0.000
 -0.001  -0.280  -1.496   0.000  -2.741   0.001   0.692   1.765  -0.000   3.909  -1.613   0.406  -0.001   0.000   0.164   0.000
 -0.000  -0.050  -0.922  -0.001   1.625   0.000   0.044   0.917   0.000  -1.613   2.582  -0.491   0.000  -0.000   0.168  -0.000
  0.000   0.016   0.188   0.000  -0.335  -0.000  -0.012  -0.230  -0.000   0.406  -0.491   0.118  -0.000   0.000  -0.004   0.000
 -0.061   0.000   0.000   0.004   0.000   0.084  -0.000  -0.000  -0.003  -0.001   0.000  -0.000   0.498   0.003   0.000  -0.084
  0.004   0.000   0.000  -0.064  -0.000  -0.003  -0.000  -0.001   0.085   0.000  -0.000   0.000   0.003   0.497   0.000  -0.001
 -0.000   0.012   0.004   0.000  -0.016   0.000  -0.008  -0.091  -0.000   0.164   0.168  -0.004   0.000   0.000   0.119  -0.000
 -0.019   0.000  -0.000   0.000  -0.000   0.006   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.084  -0.001  -0.000   0.017
  0.000  -0.000  -0.000  -0.019   0.000  -0.000   0.000   0.000   0.006  -0.000   0.000  -0.000  -0.001  -0.084  -0.000   0.000
 -0.000   0.000  -0.003   0.000   0.004   0.000  -0.000   0.011   0.000  -0.019  -0.013   0.000  -0.000  -0.000  -0.015   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.008  -0.009   0.465   0.009  -0.848   0.004   0.004  -0.280  -0.004   0.517  -0.044  -0.027   0.000  -0.000   0.062   0.000
 -0.009  -0.002   0.000   0.010   0.002   0.002   0.001  -0.001  -0.004  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.001
  0.465   0.000   0.001   0.398   0.000  -0.210  -0.001  -0.002  -0.174  -0.000  -0.000   0.000  -0.010  -0.009   0.000  -0.001
  0.009   0.010   0.398  -0.013  -0.619  -0.004  -0.009  -0.245   0.007   0.375  -0.034  -0.020  -0.000   0.000   0.047  -0.000
 -0.848   0.002   0.000  -0.619  -0.000   0.377  -0.001  -0.000   0.279  -0.001   0.000  -0.000   0.019   0.013  -0.000   0.002
  0.004   0.002  -0.210  -0.004   0.377  -0.002  -0.001   0.122   0.002  -0.218   0.022   0.012  -0.000   0.000  -0.026  -0.000
  0.004   0.001  -0.001  -0.009  -0.001  -0.001  -0.000   0.001   0.002   0.001   0.000  -0.000   0.000   0.001   0.000  -0.000
 -0.280  -0.001  -0.002  -0.245  -0.000   0.122   0.001   0.002   0.100   0.000   0.000  -0.000   0.005   0.006  -0.000   0.001
 -0.004  -0.004  -0.174   0.007   0.279   0.002   0.002   0.100  -0.003  -0.161   0.017   0.009   0.000  -0.000  -0.020   0.000
  0.517  -0.001  -0.000   0.375  -0.001  -0.218   0.001   0.000  -0.161   0.001  -0.000   0.000  -0.011  -0.007   0.000  -0.001
 -0.044  -0.000  -0.000  -0.034   0.000   0.022   0.000   0.000   0.017  -0.000   0.000  -0.000   0.003   0.003   0.000   0.000
 -0.027   0.000   0.000  -0.020  -0.000   0.012  -0.000  -0.000   0.009   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.010  -0.000   0.019  -0.000   0.000   0.005   0.000  -0.011   0.003  -0.000   0.000   0.000  -0.002  -0.000
 -0.000  -0.001  -0.009   0.000   0.013   0.000   0.001   0.006  -0.000  -0.007   0.003  -0.000   0.000  -0.000  -0.002  -0.000
  0.062  -0.000   0.000   0.047  -0.000  -0.026   0.000  -0.000  -0.020   0.000   0.000  -0.000  -0.002  -0.002   0.000   0.000
  0.000   0.001  -0.001  -0.000   0.002  -0.000  -0.000   0.001   0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.001   0.000   0.002   0.000  -0.000   0.001  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.004  -0.000   0.000   0.003   0.000  -0.001   0.000  -0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.416   0.524   7.393   8.333
  2        0.416   0.524   7.393   8.333
  3        0.453   0.727   7.224   8.405
  4        0.438   0.527   7.399   8.364
  5        0.416   0.525   7.393   8.334
  6        0.417   0.525   7.394   8.336
  7        0.417   0.525   7.394   8.336
  8        0.416   0.525   7.393   8.335
  9        0.416   0.524   7.393   8.334
 10        0.417   0.525   7.394   8.336
 11        0.417   0.525   7.395   8.337
 12        0.417   0.525   7.394   8.335
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.684
 18        0.635   0.049   0.000   0.684
 19        0.635   0.049   0.000   0.684
 20        0.636   0.049   0.000   0.684
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.635   0.049   0.000   0.684
 28        0.636   0.049   0.000   0.684
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.635   0.049   0.000   0.684
 37        0.863   1.706   0.000   2.569
 38        0.863   1.706   0.000   2.569
 39        0.863   1.706   0.000   2.569
 40        0.863   1.706   0.000   2.569
 41        0.865   1.710   0.000   2.575
 42        0.865   1.710   0.000   2.575
 43        0.865   1.710   0.000   2.575
 44        0.865   1.710   0.000   2.575
 45        0.863   1.707   0.000   2.570
 46        0.863   1.707   0.000   2.570
 47        0.863   1.706   0.000   2.569
 48        0.863   1.706   0.000   2.569
 49        0.863   1.707   0.000   2.570
 50        0.863   1.707   0.000   2.570
 51        0.863   1.707   0.000   2.570
 52        0.863   1.707   0.000   2.570
 53        0.863   1.706   0.000   2.569
 54        0.863   1.706   0.000   2.569
 55        0.863   1.707   0.000   2.570
 56        0.863   1.707   0.000   2.570
 57        0.863   1.706   0.000   2.569
 58        0.863   1.706   0.000   2.569
 59        0.863   1.707   0.000   2.570
 60        0.863   1.707   0.000   2.570
 61        0.865   1.785   0.000   2.651
 62        0.865   1.786   0.000   2.651
 63        0.865   1.785   0.000   2.651
 64        0.865   1.785   0.000   2.651
 65        0.866   1.786   0.000   2.651
 66        0.866   1.786   0.000   2.651
 67        0.866   1.786   0.000   2.651
 68        0.866   1.786   0.000   2.651
 69        0.866   1.786   0.000   2.651
 70        0.866   1.786   0.000   2.652
 71        0.865   1.786   0.000   2.651
 72        0.865   1.786   0.000   2.651
 73        0.866   1.786   0.000   2.652
 74        0.866   1.786   0.000   2.651
 75        0.866   1.786   0.000   2.652
 76        0.866   1.786   0.000   2.651
 77        0.865   1.786   0.000   2.651
 78        0.866   1.786   0.000   2.651
 79        0.865   1.785   0.000   2.651
 80        0.865   1.785   0.000   2.651
 81        0.865   1.785   0.000   2.651
 82        0.865   1.785   0.000   2.651
 83        0.866   1.786   0.000   2.651
 84        0.866   1.786   0.000   2.652
 85        0.875   1.762   0.000   2.636
 86        0.875   1.762   0.000   2.636
 87        0.875   1.762   0.000   2.636
 88        0.875   1.761   0.000   2.636
 89        0.875   1.762   0.000   2.636
 90        0.875   1.762   0.000   2.637
 91        0.875   1.762   0.000   2.637
 92        0.875   1.761   0.000   2.636
 93        0.875   1.761   0.000   2.636
 94        0.875   1.761   0.000   2.636
 95        0.875   1.762   0.000   2.636
 96        0.875   1.761   0.000   2.636
 97        0.875   1.761   0.000   2.636
 98        0.875   1.761   0.000   2.636
 99        0.875   1.762   0.000   2.637
100        0.875   1.762   0.000   2.636
101        0.875   1.762   0.000   2.636
102        0.875   1.762   0.000   2.636
103        0.875   1.762   0.000   2.636
104        0.875   1.762   0.000   2.636
105        0.875   1.762   0.000   2.636
106        0.875   1.762   0.000   2.636
107        0.875   1.762   0.000   2.636
108        0.875   1.762   0.000   2.637
109        1.575   3.549   0.000   5.124
110        1.575   3.549   0.000   5.124
111        1.575   3.549   0.000   5.124
112        1.575   3.549   0.000   5.124
113        1.581   3.530   0.000   5.111
114        1.576   3.553   0.000   5.128
115        1.581   3.530   0.000   5.111
116        1.576   3.553   0.000   5.128
117        1.575   3.549   0.000   5.124
118        1.575   3.549   0.000   5.124
119        1.575   3.549   0.000   5.124
120        1.575   3.549   0.000   5.124
121        1.575   3.549   0.000   5.124
122        1.575   3.549   0.000   5.124
123        1.575   3.550   0.000   5.125
124        1.575   3.549   0.000   5.124
125        1.575   3.549   0.000   5.124
126        1.575   3.549   0.000   5.124
127        1.575   3.549   0.000   5.124
128        1.575   3.549   0.000   5.124
129        1.575   3.549   0.000   5.124
130        1.575   3.549   0.000   5.124
131        1.575   3.550   0.000   5.125
132        1.575   3.549   0.000   5.125
133        1.575   3.549   0.000   5.124
134        1.575   3.549   0.000   5.124
135        1.575   3.549   0.000   5.124
136        1.575   3.549   0.000   5.124
137        1.576   3.553   0.000   5.128
138        1.581   3.530   0.000   5.111
139        1.576   3.553   0.000   5.128
140        1.581   3.530   0.000   5.111
141        1.575   3.549   0.000   5.124
142        1.575   3.549   0.000   5.124
143        1.575   3.549   0.000   5.124
144        1.575   3.549   0.000   5.124
145        1.575   3.550   0.000   5.125
146        1.575   3.550   0.000   5.125
147        1.575   3.549   0.000   5.124
148        1.575   3.550   0.000   5.125
149        1.575   3.549   0.000   5.124
150        1.575   3.549   0.000   5.124
151        1.575   3.549   0.000   5.124
152        1.575   3.549   0.000   5.124
153        1.575   3.549   0.000   5.124
154        1.575   3.549   0.000   5.124
155        1.575   3.549   0.000   5.124
156        1.575   3.549   0.000   5.125
157        1.608   3.189   0.000   4.797
------------------------------------------------
tot      160.046 307.255  88.560 555.861
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.005  -0.005
  2       -0.000  -0.000  -0.005  -0.005
  3       -0.000   0.013   0.875   0.888
  4       -0.005   0.003   0.128   0.127
  5        0.000  -0.000  -0.003  -0.003
  6       -0.000  -0.000  -0.004  -0.004
  7       -0.000  -0.000  -0.004  -0.004
  8        0.000  -0.000  -0.003  -0.003
  9        0.000  -0.000  -0.003  -0.003
 10       -0.000  -0.000  -0.003  -0.003
 11        0.000  -0.000  -0.005  -0.005
 12       -0.000  -0.000  -0.006  -0.006
 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       -0.000  -0.000   0.000  -0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34       -0.000  -0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.001
 38       -0.000  -0.000   0.000  -0.001
 39        0.000   0.000   0.000   0.001
 40       -0.000  -0.000   0.000  -0.000
 41        0.000  -0.001   0.000  -0.000
 42        0.000  -0.001   0.000  -0.000
 43        0.000  -0.001   0.000  -0.000
 44        0.000  -0.001   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.001
 47        0.000   0.000   0.000   0.001
 48       -0.000  -0.000   0.000  -0.001
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000  -0.000   0.000  -0.001
 54        0.000   0.000   0.000   0.001
 55        0.000  -0.000   0.000  -0.000
 56        0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.001
 58        0.000   0.000   0.000   0.001
 59       -0.000  -0.001   0.000  -0.001
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000  -0.000   0.000  -0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74        0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97        0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101        0.000   0.000   0.000   0.000
102       -0.000   0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000  -0.007   0.000  -0.006
110       -0.000   0.007   0.000   0.006
111       -0.000   0.006   0.000   0.006
112        0.000  -0.006   0.000  -0.006
113        0.001  -0.008   0.000  -0.007
114        0.000  -0.002   0.000  -0.002
115        0.001  -0.008   0.000  -0.007
116        0.000  -0.002   0.000  -0.002
117        0.000  -0.006   0.000  -0.006
118       -0.000   0.006   0.000   0.006
119        0.000  -0.006   0.000  -0.006
120       -0.000   0.006   0.000   0.006
121       -0.000   0.006   0.000   0.005
122        0.000  -0.006   0.000  -0.005
123        0.000  -0.006   0.000  -0.006
124       -0.000   0.006   0.000   0.006
125        0.000  -0.006   0.000  -0.006
126       -0.000   0.006   0.000   0.006
127       -0.000  -0.000   0.000  -0.000
128       -0.000   0.000   0.000   0.000
129        0.000  -0.007   0.000  -0.007
130       -0.000   0.007   0.000   0.007
131       -0.000   0.009   0.000   0.009
132        0.000  -0.009   0.000  -0.009
133        0.000  -0.006   0.000  -0.006
134       -0.000   0.006   0.000   0.006
135       -0.000   0.007   0.000   0.006
136        0.000  -0.007   0.000  -0.006
137        0.000  -0.002   0.000  -0.002
138        0.001  -0.008   0.000  -0.007
139        0.000  -0.002   0.000  -0.002
140        0.001  -0.008   0.000  -0.007
141       -0.000   0.006   0.000   0.006
142        0.000  -0.006   0.000  -0.006
143       -0.000   0.006   0.000   0.006
144        0.000  -0.006   0.000  -0.006
145       -0.000   0.009   0.000   0.009
146        0.000  -0.009   0.000  -0.009
147       -0.000   0.006   0.000   0.006
148        0.000  -0.006   0.000  -0.006
149       -0.000   0.006   0.000   0.006
150        0.000  -0.006   0.000  -0.006
151        0.000  -0.007   0.000  -0.007
152       -0.000   0.007   0.000   0.007
153       -0.000  -0.000   0.000  -0.000
154       -0.000   0.000   0.000   0.000
155       -0.000   0.006   0.000   0.006
156        0.000  -0.006   0.000  -0.005
157        0.009   0.833   0.000   0.843
------------------------------------------------
tot        0.008   0.804   0.963   1.775
 
    FORLOC:  cpu time    0.1605: real time    0.1605
    FORNL :  cpu time    5.9044: real time    5.9092
    STRESS:  cpu time    7.3530: real time    7.3544
    FORCOR:  cpu time    0.8007: real time    0.8016
    OFIELD:  cpu time    0.0019: real time    0.0024

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

         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)   -9.46886

 E6    (eV) :    -6.5102
 E8    (eV) :    -2.9586
 % E8        : 31.25
    FORVDW:  cpu time    1.2598: real time    1.3407

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   516.84469   516.84469   516.84469
  Ewald   10052.70614 10833.62574 10769.29213     0.84333    95.01589     1.22350
  Hartree 22696.20324 23389.32270 23259.38174    -0.00382   189.66955     0.65922
  E(xc)   -3172.44522 -3172.14891 -3171.95825     0.01324    -0.32240     0.02277
  Local  -42775.88849-44244.53413-44050.42030    -0.05654  -287.46582    -0.60103
  n-local -1562.70584 -1560.29699 -1558.27959     0.07340    -3.13011     0.10354
  augment  2172.01938  2168.07687  2167.48733    -0.51796     2.71804    -0.90831
  Kinetic 12078.78387 12074.84673 12073.73510    -0.30487     3.39112    -0.44763
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.26427    -5.28594    -5.30100     0.00015     0.02203    -0.00008
  -------------------------------------------------------------------------------------
  Total       0.25351     0.45076     0.78185     0.04694    -0.10171     0.05198
  in kB       0.09084     0.16152     0.28015     0.01682    -0.03644     0.01863
  external pressure =        0.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4471.33
      direct lattice vectors                 reciprocal lattice vectors
    18.491600000  0.000000000  0.000000000     0.054078609 -0.031219279 -0.022076916
     9.245179187 16.014669234  0.000000000     0.000000000  0.062442751 -0.022076596
     9.245636639  5.338196718 15.098871578     0.000000000  0.000000000  0.066230115

  length of vectors
    18.491600000 18.491700000 18.492000000     0.066230880  0.066230455  0.066230115


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.655E+03 0.149E+01 -.221E+01   -.653E+03 -.149E+01 0.221E+01   -.191E+01 -.435E-02 0.636E-02
   -.655E+03 0.152E+01 -.206E+01   0.653E+03 -.151E+01 0.206E+01   0.191E+01 -.451E-02 0.578E-02
   0.189E-01 0.242E+03 -.342E+03   -.188E-01 -.244E+03 0.345E+03   -.178E-03 0.190E+01 -.269E+01
   -.128E-01 -.380E+03 0.537E+03   0.128E-01 0.379E+03 -.536E+03   0.799E-04 0.715E+00 -.101E+01
   0.323E+03 -.183E+03 -.533E+03   -.323E+03 0.183E+03 0.532E+03   -.950E+00 0.534E+00 0.156E+01
   -.330E+03 0.193E+03 0.538E+03   0.330E+03 -.192E+03 -.536E+03   0.965E+00 -.569E+00 -.157E+01
   0.330E+03 -.571E+03 -.228E+01   -.330E+03 0.570E+03 0.226E+01   -.964E+00 0.167E+01 0.135E-01
   -.323E+03 0.564E+03 -.517E+01   0.323E+03 -.563E+03 0.515E+01   0.949E+00 -.165E+01 0.170E-01
   0.323E+03 0.564E+03 -.521E+01   -.322E+03 -.563E+03 0.519E+01   -.947E+00 -.165E+01 0.169E-01
   -.330E+03 -.571E+03 -.227E+01   0.329E+03 0.570E+03 0.226E+01   0.963E+00 0.167E+01 0.134E-01
   0.330E+03 0.193E+03 0.538E+03   -.330E+03 -.192E+03 -.537E+03   -.964E+00 -.568E+00 -.157E+01
   -.323E+03 -.183E+03 -.534E+03   0.323E+03 0.183E+03 0.533E+03   0.948E+00 0.534E+00 0.156E+01
   0.738E+02 -.316E+02 -.344E+02   -.791E+02 0.325E+02 0.373E+02   0.521E+01 -.863E+00 -.288E+01
   -.743E+02 0.322E+02 0.344E+02   0.795E+02 -.331E+02 -.373E+02   -.521E+01 0.857E+00 0.289E+01
   -.742E+02 -.432E+02 -.189E+02   0.795E+02 0.462E+02 0.187E+02   -.521E+01 -.301E+01 0.153E+00
   0.738E+02 0.430E+02 0.184E+02   -.790E+02 -.460E+02 -.182E+02   0.521E+01 0.301E+01 -.147E+00
   -.944E+01 -.612E+01 0.880E+02   0.113E+02 0.720E+01 -.936E+02   -.185E+01 -.109E+01 0.562E+01
   0.622E+01 0.802E+01 -.841E+02   -.810E+01 -.909E+01 0.898E+02   0.188E+01 0.106E+01 -.564E+01
   0.623E+01 0.766E+02 -.356E+02   -.811E+01 -.816E+02 0.385E+02   0.188E+01 0.497E+01 -.288E+01
   -.945E+01 -.809E+02 0.351E+02   0.113E+02 0.858E+02 -.380E+02   -.185E+01 -.493E+01 0.290E+01
   0.651E+02 -.488E+02 -.344E+02   -.684E+02 0.529E+02 0.373E+02   0.335E+01 -.408E+01 -.289E+01
   -.651E+02 0.487E+02 0.345E+02   0.684E+02 -.528E+02 -.374E+02   -.335E+01 0.409E+01 0.289E+01
   0.742E+02 -.432E+02 -.189E+02   -.795E+02 0.462E+02 0.187E+02   0.521E+01 -.301E+01 0.154E+00
   -.738E+02 0.430E+02 0.184E+02   0.790E+02 -.460E+02 -.182E+02   -.521E+01 0.301E+01 -.148E+00
   -.650E+02 -.488E+02 -.344E+02   0.684E+02 0.529E+02 0.373E+02   -.335E+01 -.408E+01 -.289E+01
   0.650E+02 0.487E+02 0.345E+02   -.684E+02 -.528E+02 -.374E+02   0.335E+01 0.408E+01 0.289E+01
   -.623E+01 0.766E+02 -.356E+02   0.811E+01 -.816E+02 0.385E+02   -.188E+01 0.497E+01 -.288E+01
   0.945E+01 -.809E+02 0.351E+02   -.113E+02 0.859E+02 -.380E+02   0.185E+01 -.493E+01 0.290E+01
   -.301E-01 0.110E+02 0.872E+02   0.307E-01 -.132E+02 -.928E+02   0.819E-03 0.215E+01 0.562E+01
   0.278E-01 -.993E+01 -.866E+02   -.283E-01 0.121E+02 0.923E+02   -.814E-03 -.216E+01 -.562E+01
   -.738E+02 -.316E+02 -.344E+02   0.791E+02 0.325E+02 0.372E+02   -.521E+01 -.864E+00 -.289E+01
   0.743E+02 0.322E+02 0.344E+02   -.795E+02 -.330E+02 -.373E+02   0.521E+01 0.858E+00 0.289E+01
   -.168E-01 0.850E+02 -.195E+02   0.163E-01 -.910E+02 0.194E+02   0.113E-02 0.602E+01 0.160E+00
   0.151E-01 -.859E+02 0.187E+02   -.147E-01 0.919E+02 -.185E+02   -.890E-03 -.601E+01 -.151E+00
   0.943E+01 -.614E+01 0.880E+02   -.113E+02 0.723E+01 -.936E+02   0.186E+01 -.108E+01 0.562E+01
   -.621E+01 0.805E+01 -.841E+02   0.809E+01 -.912E+01 0.898E+02   -.189E+01 0.105E+01 -.564E+01
   0.225E-01 -.249E+02 0.217E+03   -.231E-01 0.236E+02 -.222E+03   0.110E-04 0.131E+01 0.550E+01
   -.160E-01 0.263E+02 -.217E+03   0.166E-01 -.250E+02 0.223E+03   0.583E-05 -.131E+01 -.550E+01
   -.754E-02 0.196E+03 -.973E+02   0.758E-02 -.202E+03 0.979E+02   0.105E-03 0.562E+01 -.593E+00
   0.777E-02 -.196E+03 0.958E+02   -.780E-02 0.202E+03 -.964E+02   -.980E-04 -.562E+01 0.594E+00
   0.199E+03 -.103E+03 -.469E+02   -.203E+03 0.107E+03 0.493E+02   0.378E+01 -.357E+01 -.239E+01
   -.199E+03 0.786E+02 0.817E+02   0.203E+03 -.821E+02 -.843E+02   -.378E+01 0.344E+01 0.257E+01
   -.199E+03 -.103E+03 -.469E+02   0.203E+03 0.107E+03 0.493E+02   -.377E+01 -.357E+01 -.239E+01
   0.199E+03 0.786E+02 0.818E+02   -.203E+03 -.821E+02 -.843E+02   0.377E+01 0.344E+01 0.257E+01
   0.228E+02 0.209E+03 -.598E+02   -.217E+02 -.214E+03 0.623E+02   -.111E+01 0.493E+01 -.244E+01
   -.260E+02 -.206E+03 0.637E+02   0.249E+02 0.211E+03 -.662E+02   0.112E+01 -.494E+01 0.243E+01
   -.170E+03 -.101E+03 -.987E+02   0.175E+03 0.103E+03 0.993E+02   -.487E+01 -.281E+01 -.610E+00
   0.172E+03 0.975E+02 0.959E+02   -.177E+03 -.100E+03 -.965E+02   0.487E+01 0.281E+01 0.604E+00
   -.258E+02 0.845E+01 0.215E+03   0.247E+02 -.780E+01 -.221E+03   0.113E+01 -.650E+00 0.546E+01
   0.226E+02 -.130E+02 -.217E+03   -.215E+02 0.124E+02 0.222E+03   -.112E+01 0.660E+00 -.546E+01
   0.260E+02 0.856E+01 0.215E+03   -.249E+02 -.791E+01 -.221E+03   -.112E+01 -.645E+00 0.547E+01
   -.228E+02 -.132E+02 -.217E+03   0.217E+02 0.125E+02 0.222E+03   0.111E+01 0.655E+00 -.547E+01
   -.172E+03 -.123E+03 -.600E+02   0.177E+03 0.124E+03 0.624E+02   -.487E+01 -.151E+01 -.245E+01
   0.170E+03 0.127E+03 0.620E+02   -.174E+03 -.128E+03 -.644E+02   0.487E+01 0.151E+01 0.244E+01
   0.172E+03 -.123E+03 -.601E+02   -.177E+03 0.124E+03 0.626E+02   0.487E+01 -.150E+01 -.245E+01
   -.170E+03 0.127E+03 0.621E+02   0.175E+03 -.128E+03 -.645E+02   -.487E+01 0.151E+01 0.244E+01
   0.170E+03 -.101E+03 -.985E+02   -.175E+03 0.103E+03 0.991E+02   0.487E+01 -.281E+01 -.599E+00
   -.172E+03 0.976E+02 0.957E+02   0.177E+03 -.100E+03 -.963E+02   -.487E+01 0.282E+01 0.592E+00
   -.227E+02 0.209E+03 -.601E+02   0.216E+02 -.214E+03 0.625E+02   0.112E+01 0.496E+01 -.245E+01
   0.259E+02 -.206E+03 0.639E+02   -.248E+02 0.211E+03 -.664E+02   -.113E+01 -.496E+01 0.245E+01
   0.391E-01 -.840E+02 0.478E+02   -.397E-01 0.839E+02 -.486E+02   0.906E-04 0.488E-01 0.813E+00
   -.318E-01 0.858E+02 -.476E+02   0.323E-01 -.857E+02 0.484E+02   -.256E-05 -.518E-01 -.810E+00
   -.256E-01 0.162E+02 -.968E+02   0.254E-01 -.170E+02 0.970E+02   0.363E-03 0.778E+00 -.221E+00
   0.246E-01 -.170E+02 0.951E+02   -.244E-01 0.178E+02 -.953E+02   -.370E-03 -.780E+00 0.225E+00
   0.942E+02 0.223E+02 0.289E+02   -.949E+02 -.217E+02 -.286E+02   0.756E+00 -.540E+00 -.393E+00
   -.942E+02 -.347E+02 -.113E+02   0.949E+02 0.342E+02 0.110E+02   -.756E+00 0.550E+00 0.379E+00
   -.942E+02 0.223E+02 0.289E+02   0.950E+02 -.217E+02 -.285E+02   -.754E+00 -.537E+00 -.393E+00
   0.942E+02 -.347E+02 -.113E+02   -.950E+02 0.342E+02 0.109E+02   0.754E+00 0.547E+00 0.378E+00
   0.749E+02 0.571E+02 0.246E+02   -.749E+02 -.578E+02 -.243E+02   -.137E-01 0.708E+00 -.302E+00
   -.777E+02 -.567E+02 -.187E+02   0.776E+02 0.575E+02 0.185E+02   0.388E-01 -.726E+00 0.269E+00
   -.149E+02 -.109E+02 -.977E+02   0.156E+02 0.113E+02 0.980E+02   -.681E+00 -.387E+00 -.223E+00
   0.160E+02 0.843E+01 0.954E+02   -.166E+02 -.882E+01 -.956E+02   0.677E+00 0.396E+00 0.224E+00
   -.776E+02 0.365E+02 0.473E+02   0.775E+02 -.365E+02 -.480E+02   0.371E-01 -.961E-02 0.768E+00
   0.748E+02 -.422E+02 -.457E+02   -.748E+02 0.421E+02 0.464E+02   -.120E-01 0.465E-01 -.762E+00
   0.777E+02 0.366E+02 0.473E+02   -.776E+02 -.366E+02 -.481E+02   -.386E-01 -.115E-01 0.774E+00
   -.749E+02 -.422E+02 -.457E+02   0.749E+02 0.422E+02 0.465E+02   0.134E-01 0.485E-01 -.768E+00
   -.159E+02 -.927E+02 0.238E+02   0.166E+02 0.931E+02 -.235E+02   -.677E+00 -.343E+00 -.298E+00
   0.149E+02 0.958E+02 -.222E+02   -.156E+02 -.961E+02 0.219E+02   0.681E+00 0.339E+00 0.290E+00
   0.158E+02 -.926E+02 0.239E+02   -.165E+02 0.930E+02 -.236E+02   0.676E+00 -.343E+00 -.298E+00
   -.148E+02 0.957E+02 -.223E+02   0.155E+02 -.961E+02 0.220E+02   -.680E+00 0.339E+00 0.289E+00
   0.149E+02 -.109E+02 -.977E+02   -.155E+02 0.113E+02 0.979E+02   0.684E+00 -.388E+00 -.223E+00
   -.159E+02 0.842E+01 0.953E+02   0.166E+02 -.881E+01 -.955E+02   -.679E+00 0.397E+00 0.224E+00
   -.749E+02 0.570E+02 0.246E+02   0.749E+02 -.578E+02 -.243E+02   0.200E-01 0.728E+00 -.313E+00
   0.776E+02 -.567E+02 -.187E+02   -.776E+02 0.574E+02 0.184E+02   -.451E-01 -.746E+00 0.281E+00
   0.120E+03 -.106E+03 -.369E+02   -.123E+03 0.107E+03 0.382E+02   0.232E+01 -.337E+00 -.130E+01
   -.121E+03 0.108E+03 0.375E+02   0.124E+03 -.109E+03 -.388E+02   -.230E+01 0.329E+00 0.129E+01
   -.121E+03 -.716E+02 -.897E+02   0.124E+03 0.729E+02 0.896E+02   -.230E+01 -.133E+01 0.120E+00
   0.120E+03 0.702E+02 0.878E+02   -.123E+03 -.716E+02 -.877E+02   0.231E+01 0.134E+01 -.116E+00
   0.339E+02 0.137E+02 0.165E+03   -.331E+02 -.131E+02 -.168E+03   -.831E+00 -.561E+00 0.246E+01
   -.401E+02 -.142E+02 -.152E+03   0.392E+02 0.136E+02 0.154E+03   0.892E+00 0.569E+00 -.262E+01
   -.401E+02 0.148E+03 -.372E+02   0.392E+02 -.150E+03 0.386E+02   0.892E+00 0.229E+01 -.141E+01
   0.339E+02 -.160E+03 0.422E+02   -.330E+02 0.162E+03 -.435E+02   -.832E+00 -.214E+01 0.135E+01
   0.156E+03 -.548E+02 -.367E+02   -.157E+03 0.566E+02 0.380E+02   0.145E+01 -.184E+01 -.132E+01
   -.156E+03 0.529E+02 0.394E+02   0.157E+03 -.547E+02 -.407E+02   -.145E+01 0.185E+01 0.129E+01
   0.121E+03 -.716E+02 -.898E+02   -.124E+03 0.729E+02 0.897E+02   0.231E+01 -.133E+01 0.121E+00
   -.120E+03 0.702E+02 0.879E+02   0.123E+03 -.716E+02 -.878E+02   -.232E+01 0.134E+01 -.116E+00
   -.155E+03 -.549E+02 -.367E+02   0.157E+03 0.568E+02 0.380E+02   -.145E+01 -.183E+01 -.132E+01
   0.155E+03 0.530E+02 0.394E+02   -.157E+03 -.548E+02 -.407E+02   0.145E+01 0.185E+01 0.130E+01
   0.401E+02 0.148E+03 -.371E+02   -.392E+02 -.150E+03 0.385E+02   -.892E+00 0.228E+01 -.141E+01
   -.339E+02 -.160E+03 0.422E+02   0.331E+02 0.162E+03 -.435E+02   0.831E+00 -.214E+01 0.135E+01
   -.857E-01 -.365E+02 0.162E+03   0.887E-01 0.355E+02 -.164E+03   -.483E-03 0.998E+00 0.247E+01
   0.808E-01 0.401E+02 -.160E+03   -.835E-01 -.390E+02 0.163E+03   0.289E-03 -.102E+01 -.249E+01
   -.120E+03 -.106E+03 -.369E+02   0.123E+03 0.107E+03 0.382E+02   -.232E+01 -.337E+00 -.130E+01
   0.121E+03 0.108E+03 0.375E+02   -.124E+03 -.109E+03 -.388E+02   0.231E+01 0.329E+00 0.129E+01
   -.540E-01 0.138E+03 -.911E+02   0.538E-01 -.140E+03 0.910E+02   0.622E-03 0.269E+01 0.126E+00
   0.506E-01 -.141E+03 0.884E+02   -.504E-01 0.143E+03 -.883E+02   -.531E-03 -.266E+01 -.118E+00
   -.339E+02 0.136E+02 0.165E+03   0.331E+02 -.130E+02 -.168E+03   0.834E+00 -.556E+00 0.246E+01
   0.401E+02 -.141E+02 -.152E+03   -.392E+02 0.135E+02 0.154E+03   -.894E+00 0.564E+00 -.262E+01
   0.450E+03 -.426E+02 0.231E+03   -.494E+03 0.447E+02 -.225E+03   0.437E+02 -.213E+01 -.559E+01
   -.451E+03 0.448E+02 -.233E+03   0.494E+03 -.469E+02 0.227E+03   -.437E+02 0.212E+01 0.561E+01
   0.450E+03 -.203E+03 0.117E+03   -.493E+03 0.197E+03 -.117E+03   0.437E+02 0.599E+01 0.146E+00
   -.451E+03 0.204E+03 -.120E+03   0.494E+03 -.198E+03 0.120E+03   -.437E+02 -.601E+01 -.133E+00
   -.246E+03 0.327E+03 -.243E+03   0.244E+03 -.351E+03 0.283E+03   0.206E+01 0.233E+02 -.396E+02
   0.217E+03 -.356E+03 0.327E+03   -.213E+03 0.377E+03 -.366E+03   -.394E+01 -.211E+02 0.392E+02
   -.246E+03 0.120E+03 -.390E+03   0.244E+03 -.150E+03 0.425E+03   0.205E+01 0.296E+02 -.352E+02
   0.217E+03 -.190E+03 0.444E+03   -.213E+03 0.220E+03 -.477E+03   -.394E+01 -.299E+02 0.329E+02
   0.263E+03 0.969E+02 -.425E+03   -.287E+03 -.792E+02 0.458E+03   0.237E+02 -.176E+02 -.329E+02
   -.266E+03 -.926E+02 0.428E+03   0.290E+03 0.750E+02 -.461E+03   -.237E+02 0.176E+02 0.329E+02
   0.491E+02 -.495E+03 -.120E+03   -.761E+02 0.530E+03 0.120E+03   0.270E+02 -.349E+02 -.724E-01
   -.449E+02 0.491E+03 0.116E+03   0.719E+02 -.526E+03 -.116E+03   -.271E+02 0.349E+02 0.914E-01
   -.266E+03 -.373E+03 0.230E+03   0.290E+03 0.409E+03 -.224E+03   -.237E+02 -.368E+02 -.562E+01
   0.263E+03 0.368E+03 -.233E+03   -.287E+03 -.405E+03 0.227E+03   0.237E+02 0.369E+02 0.565E+01
   0.188E+03 -.414E+03 -.232E+03   -.208E+03 0.453E+03 0.226E+03   0.201E+02 -.389E+02 0.557E+01
   -.180E+03 0.405E+03 0.227E+03   0.201E+03 -.444E+03 -.221E+03   -.202E+02 0.390E+02 -.551E+01
   0.401E+03 0.211E+02 -.309E+03   -.417E+03 -.751E+01 0.348E+03   0.167E+02 -.136E+02 -.386E+02
   -.404E+03 -.144E+02 0.312E+03   0.421E+03 0.892E+00 -.351E+03   -.167E+02 0.135E+02 0.385E+02
   0.492E+02 0.278E+03 0.427E+03   -.762E+02 -.290E+03 -.460E+03   0.271E+02 0.117E+02 0.328E+02
   -.450E+02 -.273E+03 -.425E+03   0.721E+02 0.285E+03 0.458E+03   -.271E+02 -.118E+02 -.329E+02
   -.404E+03 -.290E+03 0.118E+03   0.421E+03 0.330E+03 -.118E+03   -.167E+02 -.408E+02 0.129E+00
   0.401E+03 0.284E+03 -.123E+03   -.417E+03 -.325E+03 0.123E+03   0.167E+02 0.409E+02 -.101E+00
   0.188E+03 0.357E+03 0.313E+03   -.208E+03 -.364E+03 -.351E+03   0.200E+02 0.768E+01 0.385E+02
   -.181E+03 -.349E+03 -.307E+03   0.201E+03 0.357E+03 0.345E+03   -.201E+02 -.777E+01 -.386E+02
   0.451E+03 0.204E+03 -.120E+03   -.494E+03 -.198E+03 0.120E+03   0.437E+02 -.601E+01 -.135E+00
   -.450E+03 -.203E+03 0.117E+03   0.493E+03 0.197E+03 -.117E+03   -.437E+02 0.599E+01 0.145E+00
   0.451E+03 0.448E+02 -.233E+03   -.494E+03 -.469E+02 0.227E+03   0.437E+02 0.212E+01 0.561E+01
   -.450E+03 -.426E+02 0.231E+03   0.493E+03 0.448E+02 -.225E+03   -.437E+02 -.213E+01 -.559E+01
   -.217E+03 -.190E+03 0.444E+03   0.213E+03 0.220E+03 -.477E+03   0.394E+01 -.299E+02 0.329E+02
   0.246E+03 0.120E+03 -.390E+03   -.244E+03 -.150E+03 0.425E+03   -.206E+01 0.295E+02 -.352E+02
   -.217E+03 -.356E+03 0.327E+03   0.213E+03 0.377E+03 -.366E+03   0.394E+01 -.211E+02 0.392E+02
   0.246E+03 0.327E+03 -.243E+03   -.244E+03 -.351E+03 0.283E+03   -.205E+01 0.233E+02 -.396E+02
   0.266E+03 -.373E+03 0.230E+03   -.290E+03 0.409E+03 -.224E+03   0.236E+02 -.368E+02 -.563E+01
   -.263E+03 0.368E+03 -.233E+03   0.287E+03 -.405E+03 0.227E+03   -.237E+02 0.369E+02 0.565E+01
   0.450E+02 -.273E+03 -.425E+03   -.720E+02 0.285E+03 0.457E+03   0.271E+02 -.117E+02 -.329E+02
   -.492E+02 0.279E+03 0.427E+03   0.762E+02 -.290E+03 -.460E+03   -.270E+02 0.117E+02 0.329E+02
   -.263E+03 0.970E+02 -.425E+03   0.287E+03 -.794E+02 0.458E+03   -.237E+02 -.176E+02 -.328E+02
   0.266E+03 -.928E+02 0.428E+03   -.290E+03 0.752E+02 -.461E+03   0.237E+02 0.176E+02 0.328E+02
   0.180E+03 -.349E+03 -.307E+03   -.201E+03 0.357E+03 0.345E+03   0.202E+02 -.780E+01 -.386E+02
   -.188E+03 0.356E+03 0.313E+03   0.208E+03 -.364E+03 -.351E+03   -.201E+02 0.771E+01 0.385E+02
   0.404E+03 -.290E+03 0.118E+03   -.421E+03 0.330E+03 -.118E+03   0.167E+02 -.408E+02 0.674E-01
   -.401E+03 0.284E+03 -.123E+03   0.417E+03 -.325E+03 0.123E+03   -.167E+02 0.409E+02 -.353E-01
   0.448E+02 0.491E+03 0.116E+03   -.719E+02 -.526E+03 -.116E+03   0.271E+02 0.349E+02 0.166E+00
   -.490E+02 -.495E+03 -.120E+03   0.760E+02 0.530E+03 0.121E+03   -.270E+02 -.349E+02 -.142E+00
   -.401E+03 0.210E+02 -.309E+03   0.417E+03 -.743E+01 0.348E+03   -.167E+02 -.136E+02 -.386E+02
   0.404E+03 -.143E+02 0.312E+03   -.421E+03 0.785E+00 -.351E+03   0.167E+02 0.135E+02 0.386E+02
   0.180E+03 0.405E+03 0.227E+03   -.201E+03 -.444E+03 -.221E+03   0.201E+02 0.391E+02 -.550E+01
   -.188E+03 -.414E+03 -.232E+03   0.208E+03 0.453E+03 0.226E+03   -.200E+02 -.389E+02 0.556E+01
   -.431E-02 0.411E+03 -.581E+03   0.513E-02 -.423E+03 0.598E+03   -.938E-03 0.119E+02 -.169E+02
 -----------------------------------------------------------------------------------------------
   0.205E-02 -.184E+02 0.260E+02   0.106E-11 0.119E-11 0.102E-11   -.216E-02 0.184E+02 -.260E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.63505     10.67640      7.54948         0.002028      0.000108      0.000433
     10.34731     10.67642      7.54935        -0.002055     -0.000027     -0.000333
     18.49102     15.30249      1.00710         0.000036      0.015569     -0.022060
     18.49148      5.93998     14.24795        -0.000060      0.009061     -0.012870
     22.56245      8.32826      0.89891         0.001132     -0.000603     -0.002550
     14.41919     13.02818     14.19870         0.000005      0.001009      0.000228
     22.56355      3.62355      7.54858        -0.000129      0.000765     -0.000816
     14.41959     17.72922      7.54648        -0.000938      0.001342     -0.000342
     22.56213     17.72915      7.54647         0.001209      0.001818     -0.000310
     14.41936      3.62359      7.54862        -0.000176      0.000202     -0.000736
     22.56364     13.02842     14.19952        -0.003882     -0.001687     -0.006773
     14.41973      8.32816      0.89830         0.003013      0.002016      0.004891
      7.08935      9.73389      3.54067        -0.000389     -0.002817      0.002077
     29.89288     11.61946     11.55840         0.000366      0.003321     -0.002377
     11.40084      6.58191      7.99701         0.000194      0.000755     -0.003865
     25.58133     14.77044      7.10149        -0.000278     -0.000616      0.003301
      6.51350      3.76859      0.01928         0.002580      0.000392      0.002587
     30.46748     17.59186     15.07361         0.002972     -0.013120      0.003300
     11.97652      1.27708      3.53779         0.003746      0.002613      0.012456
     25.00428     20.07894     11.55180         0.001919     -0.003904      0.001690
      4.35897      5.01128      3.54125         0.003383      0.002921     -0.003233
     32.62349     16.34403     11.55416        -0.003408      0.001823     -0.003476
      7.08992      6.58175      7.99691         0.000500      0.000948     -0.003694
     29.89260     14.77070      7.10162        -0.000456     -0.000876      0.003127
     14.13249      5.01088      3.54171        -0.002854      0.004956     -0.004305
     22.84987     16.34445     11.55392         0.002828     -0.000274     -0.002461
      6.51502      1.27725      3.53787        -0.002983      0.001386      0.013171
     30.46896     20.07874     11.55187        -0.002628     -0.002670      0.000770
      9.24486      8.48898      0.02122         0.001419     -0.003102      0.001611
     27.73764     12.86484     15.07799        -0.001232      0.003810     -0.002091
     11.40052      9.73416      3.54095         0.000321     -0.003332      0.000620
     25.58206     11.61917     11.55827        -0.000386      0.003888     -0.000817
      9.24533      2.84836      7.99588         0.000582      0.000413     -0.004324
     27.73692     18.50382      7.10218        -0.000508     -0.000200      0.003470
     11.97786      3.76804      0.01923        -0.001954      0.002301      0.001248
     25.00624     17.59257     15.07365        -0.003615     -0.015013      0.004645
      9.24514     10.20551      5.10811        -0.000598     -0.001082      0.000187
     27.73722     11.14726      9.99103         0.000601      0.000871     -0.000195
      9.24537      8.21714      7.91980         0.000139     -0.000141     -0.001105
     27.73699     13.13542      7.17920        -0.000125      0.000314      0.001321
      7.51903      1.46587      1.04187         0.007560     -0.006808      0.002807
     29.46345     19.88215     14.06392        -0.007520     -0.000333      0.007317
     10.97277      1.46558      1.04161        -0.008472     -0.007631      0.002800
     26.00972     19.88249     14.06410         0.008434      0.000449      0.007428
      5.02756      5.78759      1.03657         0.003955     -0.001317     -0.000248
     31.95429     15.56819     14.06000        -0.000883     -0.000819     -0.002868
      6.75225      3.89817      7.91860         0.000464      0.000426     -0.004541
     30.23022     17.45450      7.17931        -0.000182      0.000001      0.001636
     13.46350      2.90731      5.10775         0.000054      0.001815      0.000396
     23.51820     18.44666      9.98764         0.003099      0.001922      0.000606
      5.02824      2.90749      5.10780         0.000996      0.003075     -0.000394
     31.95475     18.44651      9.98756        -0.004126      0.000634      0.001369
      6.75173      8.76601      1.03597        -0.000374     -0.001296      0.000862
     30.23057     12.58780     14.06269         0.000180      0.003894     -0.002230
     11.73871      8.76639      1.03609         0.003381     -0.002643     -0.001403
     25.24400     12.58749     14.06279        -0.003222      0.005259     -0.000171
     11.73887      3.89812      7.91897         0.000002      0.000318     -0.003121
     25.24327     17.45448      7.17894        -0.000264      0.000155      0.000236
     13.46403      5.78706      1.03670        -0.004115      0.001508     -0.001327
     23.51913     15.56884     14.06007         0.000898     -0.003756     -0.001957
      9.24496      9.80727      3.67827        -0.000494     -0.003003      0.000094
     27.73743     11.54526     11.42096         0.000502      0.002578     -0.000179
      9.24542      6.73613      8.02109         0.000183      0.001471     -0.002715
     27.73693     14.61645      7.07822        -0.000161     -0.001199      0.003000
      6.58088      2.41018      1.70038         0.005225     -0.003758      0.004181
     30.40159     18.94659     13.39302        -0.005226     -0.002857      0.005152
     11.91074      2.41003      1.70026        -0.006420     -0.006195      0.005935
     25.07172     18.94682     13.39307         0.006512     -0.000384      0.003511
      5.37193      4.50587      1.70022         0.004383      0.000075     -0.001108
     31.61067     16.84957     13.39467        -0.001535     -0.002618     -0.000015
      8.03462      4.63838      8.02103         0.000161      0.000593     -0.004456
     28.94780     16.71408      7.07830        -0.000016     -0.000404      0.003565
     13.11961      3.10755      3.67795        -0.002488     -0.001789      0.003446
     23.86285     18.24823     11.41722         0.005421      0.003687     -0.001402
      5.37182      3.10759      3.67797         0.001811      0.001268      0.001414
     31.61050     18.24817     11.41715        -0.004673      0.000671      0.000550
      8.03400      9.10804      1.70060         0.000628     -0.002647      0.002261
     28.94834     12.24451     13.39874        -0.000723      0.003409     -0.002771
     10.45595      9.10821      1.70070         0.006612     -0.004555     -0.002160
     26.52664     12.24435     13.39874        -0.006494      0.005360      0.001582
     10.45639      4.63835      8.02103         0.000947      0.000177     -0.003893
     26.52580     16.71407      7.07829        -0.001033      0.000047      0.002991
     13.11948      4.50565      1.70033        -0.002162      0.005711     -0.004630
     23.86288     16.84989     13.39467        -0.000744     -0.008310      0.003447
      8.03176      9.57705      3.01933        -0.000505     -0.002958      0.001683
     28.95052     11.77557     12.08001         0.000523      0.003041     -0.001962
     10.45852      6.03800      8.02360        -0.000059      0.000630     -0.003477
     26.52368     15.31439      7.07567         0.000081     -0.000351      0.003259
      6.17795      3.57363      1.03627         0.004343     -0.002018      0.002832
     30.80541     17.78249     14.05677        -0.001481     -0.005545      0.002665
     12.31443      2.17228      3.01908        -0.001848     -0.001101      0.006020
     24.66882     19.18508     12.07474         0.004738     -0.001659      0.002989
      4.96505      4.27321      3.01911         0.003184      0.001065     -0.001199
     32.01741     17.08225     12.07608        -0.003212      0.000309     -0.000700
      8.03234      6.03800      8.02362         0.000597      0.000769     -0.003492
     28.95013     15.31444      7.07566        -0.000638     -0.000525      0.003273
     13.52633      4.27316      3.01923        -0.003099      0.000176     -0.000858
     23.45605     17.08235     12.07610         0.003106      0.001156     -0.001047
      6.17709      2.17238      3.01915         0.001666     -0.000640      0.005669
     30.80450     19.18493     12.07473        -0.004548     -0.002057      0.003353
      9.24499      8.87647      1.03827         0.002501     -0.002745      0.001954
     27.73750     12.47624     14.06131        -0.002450      0.003230     -0.002312
     10.45820      9.57716      3.01945         0.000809     -0.003604     -0.000963
     26.52435     11.77545     12.07999        -0.000811      0.003716      0.000673
      9.24549      3.93643      8.02334         0.000424      0.000857     -0.004162
     27.73681     17.41578      7.07588        -0.000368     -0.000790      0.003611
     12.31354      3.57348      1.03622        -0.004334     -0.002849      0.002841
     24.66810     17.78276     14.05683         0.001476     -0.004786      0.002708
     26.60381     10.34738      5.69337         0.000553     -0.000058      0.000045
     10.37857     11.00531      9.40578        -0.000547      0.000000     -0.000142
     26.60400     12.53644      7.24043         0.000249     -0.001505      0.000881
     10.37838      8.81611      7.85856        -0.000216      0.001733     -0.000756
     19.84341     14.23766      0.15189        -0.006261     -0.003719      0.005056
     17.17295      7.07258     14.95817         0.000964     -0.000475      0.001617
     19.84364     16.46324      1.72584        -0.004502     -0.001401      0.005161
     17.17296      4.89321     13.41680        -0.000774     -0.003362      0.001117
     22.83068      6.64265      1.70005         0.003095     -0.000008     -0.000664
     14.15144     14.71264     13.39685        -0.000053     -0.001800     -0.002912
     24.15876      4.58027      7.85667         0.000915      0.000505     -0.003243
     12.82372     16.77281      7.24057        -0.000378      0.000224     -0.000699
     14.15263      3.81764      5.69297         0.000327      0.001366     -0.000816
     22.82935     17.53616      9.40300         0.002667      0.002646      0.001422
     22.26448      3.48403      9.40385        -0.001895      0.000023     -0.001267
     14.71827     17.87011      5.69112         0.000080      0.003623      0.000564
     20.93677      7.73548      0.15017         0.000583      0.004159     -0.003572
     16.04560     13.61890     14.94794        -0.000522     -0.000831      0.001929
     24.15884     12.41847     13.39949         0.001065     -0.004029     -0.016582
     12.82388      8.93618      1.69871        -0.000662      0.007473      0.014295
     16.04575      2.72065      7.24039         0.000317      0.000507     -0.000332
     20.93648     18.63229      7.85677        -0.000355     -0.000042     -0.003269
     22.26563     11.32601     14.94894        -0.010142     -0.004008     -0.014149
     14.71757     10.03013      0.14745         0.008020      0.003318      0.010287
     26.60393      8.81607      7.85864         0.000635      0.001623     -0.000499
     10.37841     12.53649      7.24041        -0.000658     -0.001379      0.000577
     26.60414     11.00532      9.40599         0.001451      0.000042      0.000055
     10.37821     10.34741      5.69315        -0.001478     -0.000056     -0.000100
     19.80989      4.89291     13.41664        -0.000434     -0.001186      0.001123
     17.13873     16.46367      1.72619         0.005868     -0.003670      0.005107
     19.81008      7.07242     14.95797         0.000157     -0.000116      0.003243
     17.13831     14.23804      0.15214         0.005101     -0.004017      0.003438
     22.83127      3.81803      5.69334         0.000492      0.003454     -0.000524
     14.15156     17.53588      9.40260        -0.003599      0.000591      0.000966
     24.15816      8.93554      1.69896        -0.000075      0.000446     -0.001410
     12.82412     12.41891     13.39903        -0.000404      0.002986     -0.000580
     14.15250      6.64294      1.69884         0.004848      0.003300      0.013214
     22.83029     14.71252     13.39833        -0.008014     -0.005242     -0.017097
     22.26372     10.03066      0.14742         0.000034     -0.003051     -0.002548
     14.71820     11.32536     14.94881         0.001774      0.002454     -0.001040
     20.93705      2.72060      7.24127        -0.000575     -0.000456      0.001448
     16.04535     18.63240      7.85577         0.000663      0.000862     -0.005131
     24.15799     16.77299      7.23939        -0.000848     -0.000243     -0.002017
     12.82414      4.58004      7.85774         0.000291      0.001003     -0.001908
     16.04603      7.73499      0.15018         0.015040      0.005741      0.005282
     20.93663     13.61941     14.94817        -0.015092     -0.002484     -0.007170
     22.26428     17.86958      5.69079         0.002052      0.003957     -0.000322
     14.71752      3.48459      9.40422        -0.000134     -0.000240     -0.000298
     18.49105     14.32146      2.39449        -0.000112      0.012697     -0.018529
 -----------------------------------------------------------------------------------
    total drift:                               -0.000110     -0.010395      0.014611


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1165.08177308 eV

  energy  without entropy=    -1165.08041962  energy(sigma->0) =    -1165.08109635
 


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


    POTLOK:  cpu time    0.7832: real time    0.7832


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


 stress matrix after NEB project (eV)
      0.25351      0.04694      0.05198
      0.04694      0.45076     -0.10171
      0.05198     -0.10171      0.78185
  FORCES: max atom, RMS     0.027001    0.006956
  FORCE total and by dimension    0.087157    0.022060
  Stress total and by dimension    0.953538    0.781848
 writing wavefunctions
     LOOP+:  cpu time  763.9973: real time  765.5742
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.416   0.524   7.393   8.333
  2        0.416   0.524   7.393   8.333
  3        0.453   0.727   7.224   8.405
  4        0.438   0.527   7.399   8.364
  5        0.416   0.525   7.393   8.334
  6        0.417   0.525   7.394   8.336
  7        0.417   0.525   7.394   8.336
  8        0.416   0.525   7.393   8.335
  9        0.416   0.524   7.393   8.334
 10        0.417   0.525   7.394   8.336
 11        0.417   0.525   7.395   8.337
 12        0.417   0.525   7.394   8.335
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.684
 18        0.635   0.049   0.000   0.684
 19        0.635   0.049   0.000   0.684
 20        0.636   0.049   0.000   0.684
 21        0.636   0.049   0.000   0.685
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.685
 24        0.636   0.049   0.000   0.685
 25        0.636   0.049   0.000   0.685
 26        0.636   0.049   0.000   0.685
 27        0.635   0.049   0.000   0.684
 28        0.636   0.049   0.000   0.684
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.685
 31        0.636   0.049   0.000   0.685
 32        0.636   0.049   0.000   0.685
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.049   0.000   0.685
 36        0.635   0.049   0.000   0.684
 37        0.863   1.706   0.000   2.569
 38        0.863   1.706   0.000   2.569
 39        0.863   1.706   0.000   2.569
 40        0.863   1.706   0.000   2.569
 41        0.865   1.710   0.000   2.575
 42        0.865   1.710   0.000   2.575
 43        0.865   1.710   0.000   2.575
 44        0.865   1.710   0.000   2.575
 45        0.863   1.707   0.000   2.570
 46        0.863   1.707   0.000   2.570
 47        0.863   1.706   0.000   2.569
 48        0.863   1.706   0.000   2.569
 49        0.863   1.707   0.000   2.570
 50        0.863   1.707   0.000   2.570
 51        0.863   1.707   0.000   2.570
 52        0.863   1.707   0.000   2.570
 53        0.863   1.706   0.000   2.569
 54        0.863   1.706   0.000   2.569
 55        0.863   1.707   0.000   2.570
 56        0.863   1.707   0.000   2.570
 57        0.863   1.706   0.000   2.569
 58        0.863   1.706   0.000   2.569
 59        0.863   1.707   0.000   2.570
 60        0.863   1.707   0.000   2.570
 61        0.865   1.785   0.000   2.651
 62        0.865   1.786   0.000   2.651
 63        0.865   1.785   0.000   2.651
 64        0.865   1.785   0.000   2.651
 65        0.866   1.786   0.000   2.651
 66        0.866   1.786   0.000   2.651
 67        0.866   1.786   0.000   2.651
 68        0.866   1.786   0.000   2.651
 69        0.866   1.786   0.000   2.651
 70        0.866   1.786   0.000   2.652
 71        0.865   1.786   0.000   2.651
 72        0.865   1.786   0.000   2.651
 73        0.866   1.786   0.000   2.652
 74        0.866   1.786   0.000   2.651
 75        0.866   1.786   0.000   2.652
 76        0.866   1.786   0.000   2.651
 77        0.865   1.786   0.000   2.651
 78        0.866   1.786   0.000   2.651
 79        0.865   1.785   0.000   2.651
 80        0.865   1.785   0.000   2.651
 81        0.865   1.785   0.000   2.651
 82        0.865   1.785   0.000   2.651
 83        0.866   1.786   0.000   2.651
 84        0.866   1.786   0.000   2.652
 85        0.875   1.762   0.000   2.636
 86        0.875   1.762   0.000   2.636
 87        0.875   1.762   0.000   2.636
 88        0.875   1.761   0.000   2.636
 89        0.875   1.762   0.000   2.636
 90        0.875   1.762   0.000   2.637
 91        0.875   1.762   0.000   2.637
 92        0.875   1.761   0.000   2.636
 93        0.875   1.761   0.000   2.636
 94        0.875   1.761   0.000   2.636
 95        0.875   1.762   0.000   2.636
 96        0.875   1.761   0.000   2.636
 97        0.875   1.761   0.000   2.636
 98        0.875   1.761   0.000   2.636
 99        0.875   1.762   0.000   2.637
100        0.875   1.762   0.000   2.636
101        0.875   1.762   0.000   2.636
102        0.875   1.762   0.000   2.636
103        0.875   1.762   0.000   2.636
104        0.875   1.762   0.000   2.636
105        0.875   1.762   0.000   2.636
106        0.875   1.762   0.000   2.636
107        0.875   1.762   0.000   2.636
108        0.875   1.762   0.000   2.637
109        1.575   3.549   0.000   5.124
110        1.575   3.549   0.000   5.124
111        1.575   3.549   0.000   5.124
112        1.575   3.549   0.000   5.124
113        1.581   3.530   0.000   5.111
114        1.576   3.553   0.000   5.128
115        1.581   3.530   0.000   5.111
116        1.576   3.553   0.000   5.128
117        1.575   3.549   0.000   5.124
118        1.575   3.549   0.000   5.124
119        1.575   3.549   0.000   5.124
120        1.575   3.549   0.000   5.124
121        1.575   3.549   0.000   5.124
122        1.575   3.549   0.000   5.124
123        1.575   3.550   0.000   5.125
124        1.575   3.549   0.000   5.124
125        1.575   3.549   0.000   5.124
126        1.575   3.549   0.000   5.124
127        1.575   3.549   0.000   5.124
128        1.575   3.549   0.000   5.124
129        1.575   3.549   0.000   5.124
130        1.575   3.549   0.000   5.124
131        1.575   3.550   0.000   5.125
132        1.575   3.549   0.000   5.125
133        1.575   3.549   0.000   5.124
134        1.575   3.549   0.000   5.124
135        1.575   3.549   0.000   5.124
136        1.575   3.549   0.000   5.124
137        1.576   3.553   0.000   5.128
138        1.581   3.530   0.000   5.111
139        1.576   3.553   0.000   5.128
140        1.581   3.530   0.000   5.111
141        1.575   3.549   0.000   5.124
142        1.575   3.549   0.000   5.124
143        1.575   3.549   0.000   5.124
144        1.575   3.549   0.000   5.124
145        1.575   3.550   0.000   5.125
146        1.575   3.550   0.000   5.125
147        1.575   3.549   0.000   5.124
148        1.575   3.550   0.000   5.125
149        1.575   3.549   0.000   5.124
150        1.575   3.549   0.000   5.124
151        1.575   3.549   0.000   5.124
152        1.575   3.549   0.000   5.124
153        1.575   3.549   0.000   5.124
154        1.575   3.549   0.000   5.124
155        1.575   3.549   0.000   5.124
156        1.575   3.549   0.000   5.125
157        1.608   3.189   0.000   4.797
------------------------------------------------
tot      160.046 307.255  88.560 555.861
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.005  -0.005
  2       -0.000  -0.000  -0.005  -0.005
  3       -0.000   0.013   0.875   0.888
  4       -0.005   0.003   0.128   0.127
  5        0.000  -0.000  -0.003  -0.003
  6       -0.000  -0.000  -0.004  -0.004
  7       -0.000  -0.000  -0.004  -0.004
  8        0.000  -0.000  -0.003  -0.003
  9        0.000  -0.000  -0.003  -0.003
 10       -0.000  -0.000  -0.003  -0.003
 11        0.000  -0.000  -0.005  -0.005
 12       -0.000  -0.000  -0.006  -0.006
 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       -0.000  -0.000   0.000  -0.000
 32        0.000   0.000   0.000   0.000
 33        0.000   0.000   0.000   0.000
 34       -0.000  -0.000   0.000  -0.000
 35        0.000   0.000   0.000   0.000
 36       -0.000  -0.000   0.000  -0.000
 37        0.000   0.000   0.000   0.001
 38       -0.000  -0.000   0.000  -0.001
 39        0.000   0.000   0.000   0.001
 40       -0.000  -0.000   0.000  -0.000
 41        0.000  -0.001   0.000  -0.000
 42        0.000  -0.001   0.000  -0.000
 43        0.000  -0.001   0.000  -0.000
 44        0.000  -0.001   0.000  -0.000
 45        0.000   0.000   0.000   0.000
 46       -0.000  -0.000   0.000  -0.001
 47        0.000   0.000   0.000   0.001
 48       -0.000  -0.000   0.000  -0.001
 49       -0.000  -0.000   0.000  -0.000
 50        0.000   0.000   0.000   0.000
 51       -0.000  -0.000   0.000  -0.000
 52        0.000   0.000   0.000   0.000
 53       -0.000  -0.000   0.000  -0.001
 54        0.000   0.000   0.000   0.001
 55        0.000  -0.000   0.000  -0.000
 56        0.000  -0.000   0.000  -0.000
 57       -0.000  -0.000   0.000  -0.001
 58        0.000   0.000   0.000   0.001
 59       -0.000  -0.001   0.000  -0.001
 60        0.000   0.001   0.000   0.001
 61        0.000   0.000   0.000   0.000
 62       -0.000  -0.000   0.000  -0.000
 63        0.000   0.000   0.000   0.000
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.000   0.000  -0.000
 67        0.000  -0.000   0.000  -0.000
 68       -0.000  -0.000   0.000  -0.000
 69        0.000   0.000   0.000   0.000
 70       -0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72       -0.000  -0.000   0.000  -0.000
 73        0.000   0.000   0.000   0.000
 74        0.000  -0.000   0.000  -0.000
 75       -0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79        0.000  -0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81       -0.000  -0.000   0.000  -0.000
 82        0.000   0.000   0.000   0.000
 83       -0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86        0.000   0.000   0.000   0.000
 87        0.000   0.000   0.000   0.000
 88       -0.000   0.000   0.000   0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.000   0.000  -0.000
 96        0.000   0.000   0.000   0.000
 97        0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000  -0.000   0.000  -0.000
101        0.000   0.000   0.000   0.000
102       -0.000   0.000   0.000   0.000
103       -0.000   0.000   0.000   0.000
104        0.000   0.000   0.000   0.000
105        0.000   0.000   0.000   0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000  -0.007   0.000  -0.006
110       -0.000   0.007   0.000   0.006
111       -0.000   0.006   0.000   0.006
112        0.000  -0.006   0.000  -0.006
113        0.001  -0.008   0.000  -0.007
114        0.000  -0.002   0.000  -0.002
115        0.001  -0.008   0.000  -0.007
116        0.000  -0.002   0.000  -0.002
117        0.000  -0.006   0.000  -0.006
118       -0.000   0.006   0.000   0.006
119        0.000  -0.006   0.000  -0.006
120       -0.000   0.006   0.000   0.006
121       -0.000   0.006   0.000   0.005
122        0.000  -0.006   0.000  -0.005
123        0.000  -0.006   0.000  -0.006
124       -0.000   0.006   0.000   0.006
125        0.000  -0.006   0.000  -0.006
126       -0.000   0.006   0.000   0.006
127       -0.000  -0.000   0.000  -0.000
128       -0.000   0.000   0.000   0.000
129        0.000  -0.007   0.000  -0.007
130       -0.000   0.007   0.000   0.007
131       -0.000   0.009   0.000   0.009
132        0.000  -0.009   0.000  -0.009
133        0.000  -0.006   0.000  -0.006
134       -0.000   0.006   0.000   0.006
135       -0.000   0.007   0.000   0.006
136        0.000  -0.007   0.000  -0.006
137        0.000  -0.002   0.000  -0.002
138        0.001  -0.008   0.000  -0.007
139        0.000  -0.002   0.000  -0.002
140        0.001  -0.008   0.000  -0.007
141       -0.000   0.006   0.000   0.006
142        0.000  -0.006   0.000  -0.006
143       -0.000   0.006   0.000   0.006
144        0.000  -0.006   0.000  -0.006
145       -0.000   0.009   0.000   0.009
146        0.000  -0.009   0.000  -0.009
147       -0.000   0.006   0.000   0.006
148        0.000  -0.006   0.000  -0.006
149       -0.000   0.006   0.000   0.006
150        0.000  -0.006   0.000  -0.006
151        0.000  -0.007   0.000  -0.007
152       -0.000   0.007   0.000   0.007
153       -0.000  -0.000   0.000  -0.000
154       -0.000   0.000   0.000   0.000
155       -0.000   0.006   0.000   0.006
156        0.000  -0.006   0.000  -0.005
157        0.009   0.833   0.000   0.843
------------------------------------------------
tot        0.008   0.804   0.963   1.775
 

 total amount of memory used by VASP on root node   133000. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18620. kBytes
   fftplans  :      13619. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      25785. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      884.141
                            User time (sec):      879.652
                          System time (sec):        4.489
                         Elapsed time (sec):      888.431
  
                   Maximum memory used (kb):      419008.
                   Average memory used (kb):           0.
  
                          Minor page faults:       249626
                          Major page faults:           10
                 Voluntary context switches:        15076
