 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.16  23:51:58
 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- 114 1.88 140 1.89 116 1.89 138 1.89   2 2.20
   2  0.059  0.500  0.500- 141 1.88 115 1.89 139 1.89 117 1.89   1 2.20
   3  0.499  0.934  0.067- 162 1.70 143 1.92 120 1.92 118 1.92 145 1.92   4 2.27
   4  0.500  0.057  0.944- 142 1.88 121 1.88 119 1.88 144 1.88   3 2.27
   5  0.940  0.501  0.060- 152 1.88 130 1.88 122 1.89 148 1.89   6 2.20
   6  0.059  0.501  0.940- 153 1.88 123 1.88 149 1.89 131 1.89   5 2.20
   7  0.940  0.060  0.500- 128 1.88 146 1.88 154 1.89 124 1.89   8 2.20
   8  0.059  0.941  0.500- 129 1.88 155 1.89 125 1.89 147 1.89   7 2.20
   9  0.500  0.941  0.500- 160 1.88 156 1.88 135 1.88 127 1.89  10 2.20
  10  0.500  0.060  0.500- 161 1.88 126 1.88 134 1.89 157 1.89   9 2.20
  11  0.500  0.501  0.940- 136 1.88 151 1.88 132 1.89 159 1.89  12 2.20
  12  0.500  0.501  0.059- 137 1.88 158 1.88 150 1.89 133 1.89  11 2.20
  13  0.001  0.530  0.235-  89 1.09
  14  0.998  0.471  0.765-  90 1.09
  15  0.234  0.235  0.529-  91 1.09
  16  0.765  0.766  0.471-  92 1.09
  17  0.234  0.236  0.002-  93 1.09
  18  0.766  0.766  0.998-  94 1.09
  19  0.529  0.002  0.235-  95 1.09
  20  0.471  0.999  0.765-  96 1.09
  21  0.001  0.236  0.235-  97 1.09
  22  0.998  0.766  0.765-  98 1.09
  23  0.001  0.235  0.529-  99 1.09
  24  0.998  0.766  0.471- 100 1.09
  25  0.529  0.236  0.235- 101 1.09
  26  0.471  0.766  0.765- 102 1.09
  27  0.234  0.002  0.235- 103 1.09
  28  0.765  0.999  0.765- 104 1.09
  29  0.234  0.529  0.002- 105 1.09
  30  0.765  0.473  0.998- 106 1.09
  31  0.234  0.530  0.235- 107 1.09
  32  0.765  0.471  0.765- 108 1.09
  33  0.235  0.002  0.529- 109 1.09
  34  0.765  0.999  0.471- 110 1.09
  35  0.529  0.236  0.002- 111 1.09
  36  0.470  0.766  0.999- 112 1.09
  37  0.578  0.721  0.124- 113 1.10
  38  0.603  0.604  0.159- 113 1.10
  39  0.688  0.652  0.082- 113 1.10
  40  0.602  0.672  0.049- 113 1.10
  41  0.068  0.525  0.339- 114 1.28 141 1.28  65 1.48
  42  0.931  0.476  0.662- 140 1.28 115 1.28  66 1.48
  43  0.068  0.339  0.524- 138 1.28 117 1.28  67 1.48
  44  0.931  0.662  0.476- 116 1.28 139 1.28  68 1.48
  45  0.337  0.069  0.069- 119 1.28 143 1.28  69 1.48
  46  0.662  0.931  0.932- 142 1.28 118 1.28  70 1.49
  47  0.524  0.069  0.069- 144 1.28 120 1.28  71 1.49
  48  0.475  0.931  0.932- 121 1.28 145 1.28  72 1.49
  49  0.068  0.339  0.069- 122 1.28 153 1.28  73 1.48
  50  0.931  0.662  0.931- 152 1.28 123 1.28  74 1.48
  51  0.068  0.069  0.524- 155 1.28 124 1.28  75 1.48
  52  0.931  0.932  0.476- 125 1.28 154 1.28  76 1.48
  53  0.524  0.070  0.338- 160 1.28 126 1.28  77 1.48
  54  0.475  0.932  0.661- 161 1.28 127 1.28  78 1.48
  55  0.068  0.070  0.338- 129 1.28 146 1.28  79 1.48
  56  0.931  0.932  0.661- 128 1.28 147 1.28  80 1.48
  57  0.068  0.525  0.069- 148 1.28 131 1.28  81 1.48
  58  0.931  0.477  0.931- 130 1.28 149 1.28  82 1.48
  59  0.338  0.525  0.069- 133 1.28 159 1.28  83 1.48
  60  0.661  0.477  0.931- 158 1.28 132 1.28  84 1.48
  61  0.338  0.069  0.524- 135 1.28 157 1.28  85 1.48
  62  0.661  0.932  0.476- 156 1.28 134 1.28  86 1.48
  63  0.524  0.339  0.069- 150 1.28 136 1.28  87 1.48
  64  0.475  0.662  0.931- 137 1.28 151 1.28  88 1.48
  65  0.112  0.531  0.244-  89 1.40 107 1.40  41 1.48
  66  0.887  0.470  0.756- 108 1.40  90 1.40  42 1.48
  67  0.113  0.244  0.531-  91 1.40  99 1.40  43 1.48
  68  0.887  0.757  0.469-  92 1.40 100 1.40  44 1.48
  69  0.243  0.114  0.113-  93 1.40 103 1.40  45 1.48
  70  0.756  0.887  0.887-  94 1.40 104 1.40  46 1.49
  71  0.531  0.114  0.113- 111 1.40  95 1.40  47 1.49
  72  0.469  0.888  0.887- 112 1.40  96 1.40  48 1.49
  73  0.112  0.245  0.113-  97 1.40  93 1.40  49 1.48
  74  0.887  0.757  0.887-  98 1.40  94 1.40  50 1.48
  75  0.113  0.113  0.531-  99 1.40 109 1.40  51 1.48
  76  0.887  0.888  0.469- 110 1.40 100 1.40  52 1.48
  77  0.531  0.114  0.244-  95 1.40 101 1.40  53 1.48
  78  0.469  0.888  0.756- 102 1.40  96 1.40  54 1.48
  79  0.112  0.114  0.244- 103 1.40  97 1.40  55 1.48
  80  0.887  0.888  0.756-  98 1.40 104 1.40  56 1.48
  81  0.112  0.531  0.113-  89 1.40 105 1.40  57 1.48
  82  0.887  0.470  0.887-  90 1.40 106 1.40  58 1.48
  83  0.243  0.531  0.113- 107 1.40 105 1.40  59 1.48
  84  0.756  0.470  0.887- 108 1.40 106 1.40  60 1.48
  85  0.244  0.113  0.531-  91 1.40 109 1.40  61 1.48
  86  0.756  0.888  0.469- 110 1.40  92 1.40  62 1.48
  87  0.531  0.245  0.113- 101 1.40 111 1.40  63 1.48
  88  0.469  0.757  0.887- 102 1.40 112 1.40  64 1.48
  89  0.069  0.531  0.200-  13 1.09  81 1.40  65 1.40
  90  0.931  0.470  0.800-  14 1.09  66 1.40  82 1.40
  91  0.200  0.200  0.531-  15 1.09  85 1.40  67 1.40
  92  0.800  0.800  0.469-  16 1.09  68 1.40  86 1.40
  93  0.199  0.201  0.069-  17 1.09  69 1.40  73 1.40
  94  0.800  0.800  0.931-  18 1.09  74 1.40  70 1.40
  95  0.531  0.070  0.200-  19 1.09  77 1.40  71 1.40
  96  0.469  0.932  0.800-  20 1.09  72 1.40  78 1.40
  97  0.068  0.201  0.200-  21 1.09  79 1.40  73 1.40
  98  0.931  0.800  0.800-  22 1.09  74 1.40  80 1.40
  99  0.069  0.200  0.531-  23 1.09  75 1.40  67 1.40
 100  0.931  0.800  0.469-  24 1.09  68 1.40  76 1.40
 101  0.531  0.201  0.200-  25 1.09  77 1.40  87 1.40
 102  0.469  0.801  0.800-  26 1.09  88 1.40  78 1.40
 103  0.199  0.070  0.200-  27 1.09  79 1.40  69 1.40
 104  0.800  0.932  0.800-  28 1.09  70 1.40  80 1.40
 105  0.200  0.531  0.069-  29 1.09  83 1.40  81 1.40
 106  0.799  0.470  0.931-  30 1.09  82 1.40  84 1.40
 107  0.200  0.531  0.200-  31 1.09  83 1.40  65 1.40
 108  0.800  0.470  0.800-  32 1.09  66 1.40  84 1.40
 109  0.200  0.069  0.531-  33 1.09  85 1.40  75 1.40
 110  0.800  0.931  0.469-  34 1.09  76 1.40  86 1.40
 111  0.531  0.201  0.069-  35 1.09  71 1.40  87 1.40
 112  0.468  0.800  0.931-  36 1.09  88 1.40  72 1.40
 113  0.618  0.662  0.104-  38 1.10  40 1.10  39 1.10  37 1.10
 114  0.990  0.521  0.377-  41 1.28   1 1.88
 115  0.010  0.480  0.623-  42 1.28   2 1.89
 116  0.887  0.623  0.480-  44 1.28   1 1.89
 117  0.112  0.377  0.520-  43 1.28   2 1.89
 118  0.625  0.886  0.011-  46 1.28   3 1.92
 119  0.377  0.112  0.991-  45 1.28   4 1.88
 120  0.521  0.991  0.115-  47 1.28   3 1.92
 121  0.479  0.009  0.889-  48 1.28   4 1.88
 122  0.989  0.378  0.113-  49 1.28   5 1.89
 123  0.010  0.623  0.887-  50 1.28   6 1.88
 124  0.990  0.113  0.520-  51 1.28   7 1.89
 125  0.010  0.888  0.480-  52 1.28   8 1.89
 126  0.520  0.113  0.377-  53 1.28  10 1.88
 127  0.479  0.888  0.623-  54 1.28   9 1.89
 128  0.887  0.011  0.623-  56 1.28   7 1.88
 129  0.112  0.991  0.377-  55 1.28   8 1.88
 130  0.887  0.481  0.010-  58 1.28   5 1.88
 131  0.112  0.521  0.990-  57 1.28   6 1.89
 132  0.623  0.480  0.887-  60 1.28  11 1.89
 133  0.377  0.521  0.113-  59 1.28  12 1.89
 134  0.623  0.010  0.480-  62 1.28  10 1.89
 135  0.377  0.991  0.520-  61 1.28   9 1.88
 136  0.520  0.378  0.990-  63 1.28  11 1.88
 137  0.479  0.624  0.010-  64 1.28  12 1.88
 138  0.990  0.377  0.520-  43 1.28   1 1.89
 139  0.010  0.623  0.480-  44 1.28   2 1.89
 140  0.887  0.480  0.623-  42 1.28   1 1.89
 141  0.112  0.521  0.377-  41 1.28   2 1.88
 142  0.622  0.009  0.889-  46 1.28   4 1.88
 143  0.374  0.991  0.115-  45 1.28   3 1.92
 144  0.520  0.112  0.991-  47 1.28   4 1.88
 145  0.478  0.886  0.011-  48 1.28   3 1.92
 146  0.989  0.113  0.377-  55 1.28   7 1.88
 147  0.010  0.888  0.623-  56 1.28   8 1.89
 148  0.990  0.521  0.113-  57 1.28   5 1.89
 149  0.010  0.480  0.887-  58 1.28   6 1.89
 150  0.520  0.378  0.113-  63 1.28  12 1.89
 151  0.479  0.623  0.887-  64 1.28  11 1.88
 152  0.887  0.624  0.010-  50 1.28   5 1.88
 153  0.112  0.378  0.990-  49 1.28   6 1.88
 154  0.887  0.010  0.480-  52 1.28   7 1.89
 155  0.112  0.991  0.520-  51 1.28   8 1.89
 156  0.623  0.888  0.479-  62 1.28   9 1.88
 157  0.377  0.113  0.520-  61 1.28  10 1.89
 158  0.623  0.481  0.010-  60 1.28  12 1.88
 159  0.377  0.521  0.990-  59 1.28  11 1.89
 160  0.520  0.991  0.377-  53 1.28   9 1.88
 161  0.479  0.011  0.623-  54 1.28  10 1.88
 162  0.498  0.844  0.160-   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=    450
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   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  28  73  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 =     722.0000    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 =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.60       186.26
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.891473  1.684640 10.812880  0.794724
  Thomas-Fermi vector in A             =   2.013298
 
 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           89
 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) 
   0.94018245  0.50029694  0.50014267
   0.05935103  0.50031281  0.50014002
   0.49935838  0.93412338  0.06708316
   0.49957249  0.05676558  0.94401690
   0.93995268  0.50081517  0.05951836
   0.05929861  0.50056683  0.94041266
   0.93999226  0.06013938  0.50002611
   0.05928319  0.94101329  0.49981550
   0.49986887  0.94102454  0.49979298
   0.49983347  0.06014931  0.50000756
   0.49970245  0.50056545  0.94038683
   0.49968659  0.50087404  0.05946537
   0.00123692  0.52954127  0.23482682
   0.99820131  0.47122455  0.76545786
   0.23445488  0.23500069  0.52921836
   0.76512105  0.76565495  0.47091731
   0.23377541  0.23554752  0.00156502
   0.76560491  0.76551534  0.99833620
   0.52918745  0.00237327  0.23481953
   0.47070397  0.99888721  0.76533931
   0.00060139  0.23562486  0.23462151
   0.99844608  0.76606990  0.76486577
   0.00134017  0.23498971  0.52921571
   0.99824401  0.76565666  0.47093652
   0.52914168  0.23562373  0.23461555
   0.47065899  0.76608079  0.76476377
   0.23359535  0.00237656  0.23484338
   0.76506287  0.99891751  0.76534395
   0.23440971  0.52939609  0.00175841
   0.76459529  0.47265069  0.99813022
   0.23438715  0.52952694  0.23482483
   0.76509769  0.47123881  0.76544131
   0.23462501  0.00204556  0.52870309
   0.76513284  0.99875401  0.47094645
   0.52911777  0.23555484  0.00154117
   0.46972728  0.76566925  0.99858257
   0.57825953  0.72109561  0.12445632
   0.60251010  0.60437691  0.15939536
   0.68849134  0.65160266  0.08162663
   0.60175871  0.67242357  0.04888710
   0.06842441  0.52458257  0.33854384
   0.93108958  0.47604274  0.66176336
   0.06843935  0.33868539  0.52443654
   0.93106964  0.66192841  0.47588457
   0.33736627  0.06920339  0.06931379
   0.66161549  0.93103030  0.93201468
   0.52411826  0.06919507  0.06928067
   0.47512406  0.93106689  0.93207164
   0.06787446  0.33914671  0.06873626
   0.93145911  0.66217728  0.93097355
   0.06849104  0.06917695  0.52409347
   0.93105807  0.93171791  0.47574416
   0.52433844  0.06953718  0.33837363
   0.47544516  0.93191355  0.66147857
   0.06773138  0.06954554  0.33840476
   0.93113097  0.93188548  0.66149910
   0.06836749  0.52470492  0.06881243
   0.93089090  0.47659937  0.93123184
   0.33809074  0.52473351  0.06878660
   0.66125373  0.47659728  0.93122125
   0.33822722  0.06917032  0.52412460
   0.66146025  0.93174208  0.47567727
   0.52428942  0.33914874  0.06870580
   0.47517626  0.66222118  0.93095235
   0.11249553  0.53107733  0.24391425
   0.88697696  0.46967642  0.75634857
   0.11252728  0.24406208  0.53089398
   0.88700277  0.75657692  0.46936090
   0.24263641  0.11364940  0.11294685
   0.75631563  0.88746089  0.88726167
   0.53076113  0.11365206  0.11291639
   0.46870414  0.88750383  0.88733518
   0.11185613  0.24452377  0.11277267
   0.88740008  0.75674866  0.88691197
   0.11260905  0.11317675  0.53063833
   0.88703123  0.88757554  0.46928606
   0.53087963  0.11363562  0.24375332
   0.46893051  0.88784515  0.75611743
   0.11169977  0.11362969  0.24378047
   0.88705623  0.88783313  0.75613664
   0.11248025  0.53106706  0.11294950
   0.88679509  0.47013742  0.88717689
   0.24348577  0.53106611  0.11294486
   0.75586254  0.47014172  0.88716961
   0.24358181  0.11317664  0.53064429
   0.75606655  0.88758507  0.46925560
   0.53084757  0.24453477  0.11275280
   0.46866490  0.75681094  0.88693118
   0.06860373  0.53124251  0.20029179
   0.93079869  0.46962710  0.79995316
   0.19990075  0.20046588  0.53095557
   0.79966334  0.80020901  0.46917480
   0.19923009  0.20094325  0.06888660
   0.80008827  0.80013625  0.93100401
   0.53096419  0.06971589  0.20025735
   0.46878949  0.93159120  0.79990216
   0.06791696  0.20096564  0.20011098
   0.93110674  0.80048464  0.79957962
   0.06868877  0.20046191  0.53095623
   0.93089385  0.80020412  0.46919135
   0.53099078  0.20097615  0.20009442
   0.46875610  0.80050850  0.79953988
   0.19903074  0.06971451  0.20028583
   0.79965641  0.93158746  0.79989090
   0.19986034  0.53115685  0.06909987
   0.79932892  0.47033371  0.93097752
   0.19985181  0.53122877  0.20029179
   0.79959635  0.46964040  0.79994322
   0.20000951  0.06931948  0.53067012
   0.79968735  0.93142729  0.46915095
   0.53093642  0.20095072  0.06886607
   0.46831848  0.80023569  0.93111594
   0.61778587  0.66246033  0.10355873
   0.98978957  0.52058593  0.37726197
   0.00975553  0.47997728  0.62303861
   0.88718972  0.62319764  0.47983917
   0.11235530  0.37739976  0.52044684
   0.62473050  0.88589328  0.01073060
   0.37722828  0.11195067  0.99093895
   0.52056349  0.99060833  0.11464830
   0.47948516  0.00940640  0.88918036
   0.98928761  0.37790259  0.11263822
   0.01011639  0.62341748  0.88715636
   0.98980031  0.11308583  0.52021835
   0.00974198  0.88789687  0.47958617
   0.52033075  0.11337516  0.37717123
   0.47940696  0.88801447  0.62277435
   0.88721152  0.01052431  0.62283330
   0.11177169  0.99093560  0.37696327
   0.88699133  0.48059222  0.00985438
   0.11232147  0.52066811  0.99018128
   0.62259338  0.48034643  0.88738221
   0.37678868  0.52102474  0.11253821
   0.62277264  0.01038204  0.47969479
   0.37698398  0.99053802  0.52013092
   0.52032915  0.37770795  0.99007068
   0.47918212  0.62368094  0.00955303
   0.98979901  0.37738378  0.52045545
   0.00972427  0.62321347  0.47983851
   0.88721775  0.47997250  0.62303795
   0.11232880  0.52060385  0.37726064
   0.62184120  0.00941448  0.88917108
   0.37414742  0.99064345  0.11470592
   0.51983090  0.11195754  0.99092769
   0.47838725  0.88595730  0.01080081
   0.98912144  0.11338649  0.37722157
   0.00975677  0.88798288  0.62277171
   0.98965003  0.52094005  0.11259186
   0.00961917  0.48040190  0.88737691
   0.52026261  0.37791141  0.11257994
   0.47915031  0.62343819  0.88711861
   0.88742448  0.62361638  0.00959873
   0.11192070  0.37772020  0.99011638
   0.88707429  0.01034551  0.47978751
   0.11237734  0.99055926  0.52006535
   0.62274543  0.88794688  0.47948484
   0.37689535  0.11304976  0.52028723
   0.62253677  0.48058679  0.00984444
   0.37679782  0.52071959  0.99014485
   0.52038727  0.99091290  0.37690962
   0.47935073  0.01056691  0.62284787
   0.49788691  0.84369453  0.16045702
 
 position of ions in cartesian coordinates  (Angst):
  26.63495000 10.68195000  7.55159000
  10.34709000 10.68219000  7.55155000
  18.49030000 15.31778000  1.01288000
  18.49074000  5.94843000 14.25359000
  22.56164000  8.33811000  0.89866000
  14.41907000 13.03652000 14.19917000
  22.56102000  3.63235000  7.54983000
  14.41719000 17.73813000  7.54665000
  22.56422000 17.73819000  7.54631000
  14.42170000  3.63241000  7.54955000
  22.56259000 13.03636000 14.19878000
  14.42047000  8.33877000  0.89786000
   7.08970000  9.73398000  3.54562000
  29.89204000 11.63267000 11.55755000
  11.40103000  6.58853000  7.99060000
  25.58086000 14.77556000  7.11032000
   6.51503000  3.78057000  0.02363000
  30.46484000 17.58879000 15.07375000
  11.97852000  1.29152000  3.54551000
  25.01501000 20.08238000 11.55576000
   4.35874000  5.02591000  3.54252000
  32.61699000 16.35136000 11.54861000
   7.09024000  6.58834000  7.99056000
  29.89187000 14.77569000  7.11061000
  14.13223000  5.02586000  3.54243000
  22.85652000 16.35099000 11.54707000
   6.51280000  1.29170000  3.54587000
  30.45850000 20.08289000 11.55583000
   9.24523000  8.48749000  0.02655000
  27.73668000 12.89756000 15.07064000
  11.40087000  9.73374000  3.54559000
  25.58156000 11.63281000 11.55730000
   9.24570000  2.85508000  7.98282000
  27.73639000 18.50872000  7.11076000
  11.97623000  3.78056000  0.02327000
  24.99729000 17.59257000 15.07747000
  18.51028000 12.21248000  1.87915000
  18.20266000 10.52978000  2.40669000
  19.51018000 10.87094000  1.23247000
  17.79615000 11.02961000  0.73814000
   9.24519000 10.20823000  5.11163000
  27.73686000 11.15629000  9.99188000
   9.24551000  8.22348000  7.91840000
  27.73647000 13.14093000  7.18532000
   7.51909000  1.47828000  1.04656000
  29.45894000 19.88542000 14.07237000
  10.97205000  1.47797000  1.04606000
  26.01128000 19.88631000 14.07323000
   5.02609000  5.79825000  1.03784000
  31.95356000 15.57427000 14.05665000
   6.75164000  3.90556000  7.91322000
  30.22921000 17.46077000  7.18320000
  13.46722000  2.91992000  5.10906000
  23.52324000 18.45539000  9.98758000
   5.02419000  2.92022000  5.10953000
  31.94953000 18.45505000  9.98789000
   6.75143000  8.77031000  1.03899000
  30.22974000 12.60368000 14.06055000
  11.73907000  8.77063000  1.03860000
  25.24360000 12.60359000 14.06039000
  11.73972000  3.90562000  7.91369000
  25.24352000 17.46080000  7.18219000
  13.46567000  5.79812000  1.03738000
  23.51637000 15.57486000 14.05633000
   9.24527000  9.80709000  3.68283000
  27.73679000 11.55925000 11.42001000
   9.24566000  6.74259000  8.01590000
  27.73633000 14.62187000  7.08682000
   6.58171000  2.42299000  1.70537000
  30.39352000 18.94877000 13.39665000
  11.90934000  2.42287000  1.70491000
  25.07620000 18.94985000 13.39776000
   5.37172000  4.51797000  1.70274000
  31.60579000 16.85359000 13.39137000
   8.03475000  4.64514000  8.01204000
  28.94727000 16.71937000  7.08569000
  13.12105000  3.12104000  3.68040000
  23.87035000 18.25485000 11.41652000
   5.36994000  3.12109000  3.68081000
  31.60223000 18.25476000 11.41681000
   8.03404000  9.10781000  1.70541000
  28.94728000 12.26502000 13.39537000
  10.45649000  9.10777000  1.70534000
  26.52610000 12.26505000 13.39526000
  10.45670000  4.64517000  8.01213000
  26.52533000 16.71936000  7.08523000
  13.11946000  4.51804000  1.70244000
  23.86346000 16.85469000 13.39166000
   8.03185000  9.57687000  3.02418000
  28.94982000 11.79123000 12.07839000
  10.45885000  6.04474000  8.01683000
  26.52295000 15.31963000  7.08401000
   6.17874000  3.58577000  1.04011000
  30.80004000 17.78380000 14.05711000
  12.31442000  2.18549000  3.02366000
  24.67700000 19.18916000 12.07762000
   4.96401000  4.28663000  3.02145000
  32.01090000 17.08781000 12.07275000
   8.03250000  6.04468000  8.01684000
  28.94972000 15.31964000  7.08426000
  13.52693000  4.28671000  3.02120000
  23.46115000 17.08798000 12.07215000
   6.17669000  2.18562000  3.02409000
  30.79512000 19.18904000 12.07745000
   9.24525000  8.87517000  1.04333000
  27.73667000 12.50198000 14.05671000
  10.45871000  9.57665000  3.02418000
  26.52371000 11.79139000 12.07824000
   9.24575000  3.94295000  8.01252000
  27.73631000 17.42092000  7.08365000
  12.31240000  3.58578000  1.03980000
  24.66704000 17.78599000 14.05880000
  18.50588000 11.16190000  1.56362000
  26.60373000 10.35091000  5.69623000
  10.37826000 11.01258000  9.40718000
  26.60355000 12.54178000  7.24503000
  10.37862000  8.82218000  7.85816000
  19.84172000 14.24457000  0.16202000
  17.17242000  7.08268000 14.96206000
  19.84440000 16.47628000  1.73106000
  17.17445000  4.89726000 13.42562000
  22.82870000  6.65327000  1.70071000
  14.15300000 14.71964000 13.39506000
  24.15824000  4.58806000  7.85471000
  12.82299000 16.77950000  7.24121000
  14.15711000  3.82908000  5.69486000
  22.83280000 17.54575000  9.40319000
  22.26175000  3.49335000  9.40408000
  14.71348000 17.88181000  5.69172000
  20.93616000  7.74913000  0.14879000
  16.04553000 13.62411000 14.95062000
  24.15805000 12.42961000 13.39847000
  12.82488000  8.94479000  1.69920000
  16.04713000  2.72697000  7.24285000
  20.93768000 18.63970000  7.85339000
  22.26753000 11.33406000 14.94895000
  14.71521000 10.03904000  0.14424000
  26.60389000  8.82197000  7.85829000
  10.37795000 12.54203000  7.24502000
  26.60389000 11.01250000  9.40717000
  10.37823000 10.35119000  5.69621000
  19.80683000  4.89734000 13.42548000
  17.13779000 16.47715000  1.73193000
  19.80933000  7.08273000 14.96189000
  17.13684000 14.24597000  0.16308000
  22.82637000  3.82953000  5.69562000
  14.14790000 17.54523000  9.40315000
  24.15738000  8.94372000  1.70001000
  12.82364000 12.43047000 13.39839000
  14.15522000  6.65310000  1.69983000
  22.82603000 14.71977000 13.39449000
  22.26409000 10.03825000  0.14493000
  14.71594000 11.33450000 14.94964000
  20.93501000  2.72688000  7.24425000
  16.04427000 18.63969000  7.85240000
  24.15793000 16.77976000  7.23968000
  12.82495000  4.58785000  7.85575000
  16.04583000  7.74899000  0.14864000
  20.93626000 13.62474000 14.95007000
  22.26873000 17.88116000  5.69091000
  14.72028000  3.49411000  9.40430000
  18.49036000 14.36804000  2.42272000
 


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


 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   134087. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19103. kBytes
   fftplans  :      13619. kBytes
   grid      :      44728. kBytes
   one-center:        264. kBytes
   wavefun   :      26373. kBytes
 
     INWAV:  cpu time    3.5239: real time    3.5937
 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          416 (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    0.0099: real time    0.0102


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


    POTLOK:  cpu time    0.7668: real time    0.7800
    SETDIJ:  cpu time    0.0466: real time    0.0568
    TRIAL :  cpu time    6.6970: real time    6.7288
    CORREC:  cpu time    3.3341: real time    3.3412
    CHARGE:  cpu time    0.9267: real time    0.9305
    --------------------------------------------
      LOOP:  cpu time   11.7851: real time   11.8514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1179654E+04  (-0.3261730E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5948093 magnetization       1.0975982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.47374416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87865302
  PAW double counting   =     66547.21170632   -67335.26257479
  entropy T*S    EENTRO =        -0.00039442
  eigenvalues    EBANDS =     -7721.31079776
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65410631 eV

  energy without entropy =    -1179.65371190  energy(sigma->0) =    -1179.65390910


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




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


    POTLOK:  cpu time    0.8320: real time    0.8333
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time    6.7190: real time    6.7398
    CORREC:  cpu time    3.2689: real time    3.3133
    CHARGE:  cpu time    0.9402: real time    0.9497
    --------------------------------------------
      LOOP:  cpu time   11.7965: real time   11.8728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2190096E-03  (-0.2821611E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5947503 magnetization       1.0975483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.48119758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87873510
  PAW double counting   =     66547.21930257   -67335.26794910
  entropy T*S    EENTRO =        -0.00040477
  eigenvalues    EBANDS =     -7721.30585586
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65432532 eV

  energy without entropy =    -1179.65392055  energy(sigma->0) =    -1179.65412294


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




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


    POTLOK:  cpu time    0.7883: real time    0.7937
    SETDIJ:  cpu time    0.0433: real time    0.0454
    TRIAL :  cpu time    6.7892: real time    6.8566
    CORREC:  cpu time    3.3622: real time    3.4052
    CHARGE:  cpu time    0.9087: real time    0.9384
    --------------------------------------------
      LOOP:  cpu time   11.8927: real time   12.0404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936624E-03  (-0.2451039E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5946992 magnetization       1.0975036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.48799382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87881399
  PAW double counting   =     66547.22667846   -67335.27341368
  entropy T*S    EENTRO =        -0.00041408
  eigenvalues    EBANDS =     -7721.30123313
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65451899 eV

  energy without entropy =    -1179.65410491  energy(sigma->0) =    -1179.65431195


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




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


    POTLOK:  cpu time    0.7645: real time    0.7693
    SETDIJ:  cpu time    0.0348: real time    0.0347
    TRIAL :  cpu time    6.6736: real time    6.7591
    CORREC:  cpu time    3.2938: real time    3.3048
    CHARGE:  cpu time    0.9390: real time    0.9421
    --------------------------------------------
      LOOP:  cpu time   11.7064: real time   11.8107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1715275E-03  (-0.2137078E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5946548 magnetization       1.0974635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.49418068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87888897
  PAW double counting   =     66547.23373622   -67335.27881970
  entropy T*S    EENTRO =        -0.00042245
  eigenvalues    EBANDS =     -7721.29693521
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65469051 eV

  energy without entropy =    -1179.65426807  energy(sigma->0) =    -1179.65447929


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




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


    POTLOK:  cpu time    0.7770: real time    0.7806
    SETDIJ:  cpu time    0.0364: real time    0.0364
    TRIAL :  cpu time    6.8065: real time    6.8432
    CORREC:  cpu time    3.3993: real time    3.4133
    CHARGE:  cpu time    0.9591: real time    0.9652
    --------------------------------------------
      LOOP:  cpu time   11.9795: real time   12.0393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1521569E-03  (-0.1869598E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5946160 magnetization       1.0974277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.49980253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87895954
  PAW double counting   =     66547.24041337   -67335.28406339
  entropy T*S    EENTRO =        -0.00042997
  eigenvalues    EBANDS =     -7721.29296118
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65484267 eV

  energy without entropy =    -1179.65441270  energy(sigma->0) =    -1179.65462768


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




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


    POTLOK:  cpu time    0.7781: real time    0.7810
    SETDIJ:  cpu time    0.0348: real time    0.0348
    TRIAL :  cpu time    6.9945: real time    7.0732
    CORREC:  cpu time    3.2924: real time    3.3072
    CHARGE:  cpu time    0.9607: real time    0.9676
    --------------------------------------------
      LOOP:  cpu time   12.0613: real time   12.1646

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1351718E-03  (-0.1640648E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5945821 magnetization       1.0973955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.50490328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87902546
  PAW double counting   =     66547.24667676   -67335.28907792
  entropy T*S    EENTRO =        -0.00043674
  eigenvalues    EBANDS =     -7721.28930287
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65497784 eV

  energy without entropy =    -1179.65454110  energy(sigma->0) =    -1179.65475947


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




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


    POTLOK:  cpu time    0.7703: real time    0.7719
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time    6.6031: real time    6.6247
    CORREC:  cpu time    3.3035: real time    3.3253
    CHARGE:  cpu time    0.9202: real time    0.9459
    --------------------------------------------
      LOOP:  cpu time   11.6368: real time   11.7076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1202559E-03  (-0.1443863E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5945522 magnetization       1.0973667

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.50952477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87908662
  PAW double counting   =     66547.25251203   -67335.29382123
  entropy T*S    EENTRO =        -0.00044283
  eigenvalues    EBANDS =     -7721.28594798
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65509810 eV

  energy without entropy =    -1179.65465527  energy(sigma->0) =    -1179.65487669


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




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


    POTLOK:  cpu time    0.8589: real time    0.8609
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time    6.7350: real time    6.7631
    CORREC:  cpu time    3.4672: real time    3.4797
    CHARGE:  cpu time    0.9390: real time    0.9405
    --------------------------------------------
      LOOP:  cpu time   12.0362: real time   12.0802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071532E-03  (-0.1276469E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5945258 magnetization       1.0973408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.51370594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87914301
  PAW double counting   =     66547.25791790   -67335.29826847
  entropy T*S    EENTRO =        -0.00044831
  eigenvalues    EBANDS =     -7721.28288290
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65520525 eV

  energy without entropy =    -1179.65475694  energy(sigma->0) =    -1179.65498109


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




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


    POTLOK:  cpu time    0.7620: real time    0.7631
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time    6.7270: real time    6.7398
    CORREC:  cpu time    3.2705: real time    3.2795
    CHARGE:  cpu time    0.9353: real time    0.9379
    --------------------------------------------
      LOOP:  cpu time   11.7307: real time   11.7563

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9578196E-04  (-0.1136884E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5945023 magnetization       1.0973173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.51749476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87919495
  PAW double counting   =     66547.26291601   -67335.30242121
  entropy T*S    EENTRO =        -0.00045329
  eigenvalues    EBANDS =     -7721.28008167
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65530103 eV

  energy without entropy =    -1179.65484774  energy(sigma->0) =    -1179.65507439


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




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


    POTLOK:  cpu time    0.7378: real time    0.7649
    SETDIJ:  cpu time    0.0337: real time    0.0337
    TRIAL :  cpu time    6.6988: real time    6.7185
    CORREC:  cpu time    3.3641: real time    3.3739
    CHARGE:  cpu time    0.9384: real time    0.9416
    --------------------------------------------
      LOOP:  cpu time   11.7739: real time   11.8334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8615380E-04  (-0.1025476E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5944812 magnetization       1.0972959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.52094541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87924293
  PAW double counting   =     66547.26754693   -67335.30630100
  entropy T*S    EENTRO =        -0.00045785
  eigenvalues    EBANDS =     -7721.27751131
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65538719 eV

  energy without entropy =    -1179.65492934  energy(sigma->0) =    -1179.65515826


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




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


    POTLOK:  cpu time    0.7838: real time    0.7844
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time    6.7993: real time    6.8242
    CORREC:  cpu time    3.2652: real time    3.3022
    CHARGE:  cpu time    0.9344: real time    0.9375
    --------------------------------------------
      LOOP:  cpu time   11.8191: real time   11.8847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7840680E-04  (-0.9434297E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5944617 magnetization       1.0972759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.52412054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87928763
  PAW double counting   =     66547.27187245   -67335.30995032
  entropy T*S    EENTRO =        -0.00046210
  eigenvalues    EBANDS =     -7721.27513093
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65546559 eV

  energy without entropy =    -1179.65500349  energy(sigma->0) =    -1179.65523454


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




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


    POTLOK:  cpu time    0.8005: real time    0.8022
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time    6.7136: real time    6.7328
    CORREC:  cpu time    3.3301: real time    3.3421
    CHARGE:  cpu time    0.9341: real time    0.9396
    --------------------------------------------
      LOOP:  cpu time   11.8146: real time   11.8529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7272285E-04  (-0.8910439E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5944433 magnetization       1.0972568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.52709592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87932998
  PAW double counting   =     66547.27597872   -67335.31343534
  entropy T*S    EENTRO =        -0.00046618
  eigenvalues    EBANDS =     -7721.27288762
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65553832 eV

  energy without entropy =    -1179.65507214  energy(sigma->0) =    -1179.65530523


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




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


    POTLOK:  cpu time    0.7752: real time    0.7773
    SETDIJ:  cpu time    0.0482: real time    0.0482
    TRIAL :  cpu time    6.8146: real time    6.8649
    CORREC:  cpu time    3.3584: real time    3.3707
    CHARGE:  cpu time    0.9402: real time    0.9442
    --------------------------------------------
      LOOP:  cpu time   11.9377: real time   12.0060

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6920416E-04  (-0.8669452E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5944254 magnetization       1.0972380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.52995629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87937112
  PAW double counting   =     66547.27997035   -67335.31684059
  entropy T*S    EENTRO =        -0.00047020
  eigenvalues    EBANDS =     -7721.27071990
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65560752 eV

  energy without entropy =    -1179.65513732  energy(sigma->0) =    -1179.65537242


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




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


    POTLOK:  cpu time    0.7870: real time    0.7884
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.8533: real time    6.8682
    CORREC:  cpu time    3.3186: real time    3.3382
    CHARGE:  cpu time    0.9617: real time    0.9668
    --------------------------------------------
      LOOP:  cpu time   11.9554: real time   11.9961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6782181E-04  (-0.8689166E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5944073 magnetization       1.0972189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.53278516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87941218
  PAW double counting   =     66547.28395734   -67335.32025671
  entropy T*S    EENTRO =        -0.00047428
  eigenvalues    EBANDS =     -7721.26856677
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65567534 eV

  energy without entropy =    -1179.65520106  energy(sigma->0) =    -1179.65543820


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




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


    POTLOK:  cpu time    0.7623: real time    0.7653
    SETDIJ:  cpu time    0.0341: real time    0.0344
    TRIAL :  cpu time    6.6523: real time    6.7083
    CORREC:  cpu time    3.2925: real time    3.3011
    CHARGE:  cpu time    0.9365: real time    0.9405
    --------------------------------------------
      LOOP:  cpu time   11.6788: real time   11.7504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6847290E-04  (-0.8956759E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5943886 magnetization       1.0971989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.53566016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87945421
  PAW double counting   =     66547.28804650   -67335.32377217
  entropy T*S    EENTRO =        -0.00047854
  eigenvalues    EBANDS =     -7721.26637188
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65574382 eV

  energy without entropy =    -1179.65526527  energy(sigma->0) =    -1179.65550454


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




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


    POTLOK:  cpu time    0.7650: real time    0.7675
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    6.8817: real time    6.9341
    CORREC:  cpu time    3.2777: real time    3.3242
    CHARGE:  cpu time    0.9371: real time    0.9440
    --------------------------------------------
      LOOP:  cpu time   11.8964: real time   12.0047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7109535E-04  (-0.9464031E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5943688 magnetization       1.0971776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.53866565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87949848
  PAW double counting   =     66547.29235251   -67335.32748422
  entropy T*S    EENTRO =        -0.00048311
  eigenvalues    EBANDS =     -7721.26407145
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65581491 eV

  energy without entropy =    -1179.65533180  energy(sigma->0) =    -1179.65557336


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




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


    POTLOK:  cpu time    0.7694: real time    0.7720
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time    6.7358: real time    6.7608
    CORREC:  cpu time    3.2929: real time    3.3030
    CHARGE:  cpu time    0.9375: real time    0.9416
    --------------------------------------------
      LOOP:  cpu time   11.7717: real time   11.8134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7566891E-04  (-0.1019162E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5943472 magnetization       1.0971542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.54189689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87954658
  PAW double counting   =     66547.29700613   -67335.33150686
  entropy T*S    EENTRO =        -0.00048810
  eigenvalues    EBANDS =     -7721.26159040
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65589058 eV

  energy without entropy =    -1179.65540248  energy(sigma->0) =    -1179.65564653


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




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


    POTLOK:  cpu time    0.7438: real time    0.7458
    SETDIJ:  cpu time    0.0339: real time    0.0341
    TRIAL :  cpu time    6.7172: real time    6.7417
    CORREC:  cpu time    3.3594: real time    3.3930
    CHARGE:  cpu time    0.9204: real time    0.9363
    --------------------------------------------
      LOOP:  cpu time   11.7755: real time   11.8517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8214930E-04  (-0.1114854E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5943233 magnetization       1.0971283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.54543254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87959966
  PAW double counting   =     66547.30213212   -67335.33594836
  entropy T*S    EENTRO =        -0.00049366
  eigenvalues    EBANDS =     -7721.25886947
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65597273 eV

  energy without entropy =    -1179.65547907  energy(sigma->0) =    -1179.65572590


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




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


    POTLOK:  cpu time    0.7793: real time    0.7799
    SETDIJ:  cpu time    0.0346: real time    0.0346
    TRIAL :  cpu time    6.5947: real time    6.6251
    CORREC:  cpu time    3.2912: real time    3.3002
    CHARGE:  cpu time    0.9388: real time    0.9423
    --------------------------------------------
      LOOP:  cpu time   11.6393: real time   11.6827

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9066648E-04  (-0.1234278E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5942966 magnetization       1.0970990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.54936497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87965919
  PAW double counting   =     66547.30786913   -67335.34092910
  entropy T*S    EENTRO =        -0.00049992
  eigenvalues    EBANDS =     -7721.25583796
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65606340 eV

  energy without entropy =    -1179.65556348  energy(sigma->0) =    -1179.65581344


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




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


    POTLOK:  cpu time    0.7768: real time    0.7807
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    6.6663: real time    6.7032
    CORREC:  cpu time    3.3260: real time    3.3489
    CHARGE:  cpu time    0.9292: real time    0.9328
    --------------------------------------------
      LOOP:  cpu time   11.7334: real time   11.8004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1013794E-03  (-0.1378540E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5942661 magnetization       1.0970657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.55379669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87972684
  PAW double counting   =     66547.31437333   -67335.34658503
  entropy T*S    EENTRO =        -0.00050706
  eigenvalues    EBANDS =     -7721.25241726
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65616477 eV

  energy without entropy =    -1179.65565771  energy(sigma->0) =    -1179.65591124


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




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


    POTLOK:  cpu time    0.7495: real time    0.7507
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    6.8242: real time    6.8617
    CORREC:  cpu time    3.3395: real time    3.3425
    CHARGE:  cpu time    0.9422: real time    0.9431
    --------------------------------------------
      LOOP:  cpu time   11.8903: real time   11.9328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144992E-03  (-0.1548584E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5942312 magnetization       1.0970272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.55884455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87980456
  PAW double counting   =     66547.32182389   -67335.35307250
  entropy T*S    EENTRO =        -0.00051529
  eigenvalues    EBANDS =     -7721.24851758
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65627927 eV

  energy without entropy =    -1179.65576399  energy(sigma->0) =    -1179.65602163


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




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


    POTLOK:  cpu time    0.7693: real time    0.7695
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time    6.7598: real time    6.7640
    CORREC:  cpu time    3.3261: real time    3.3514
    CHARGE:  cpu time    0.9381: real time    0.9403
    --------------------------------------------
      LOOP:  cpu time   11.8281: real time   11.8600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302635E-03  (-0.1744934E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5941908 magnetization       1.0969827

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.56464070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87989464
  PAW double counting   =     66547.33042600   -67335.36057051
  entropy T*S    EENTRO =        -0.00052481
  eigenvalues    EBANDS =     -7721.24403766
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65640954 eV

  energy without entropy =    -1179.65588473  energy(sigma->0) =    -1179.65614713


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




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


    POTLOK:  cpu time    0.7443: real time    0.7449
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    6.8545: real time    6.8675
    CORREC:  cpu time    3.3203: real time    3.3274
    CHARGE:  cpu time    0.9369: real time    0.9374
    --------------------------------------------
      LOOP:  cpu time   11.8908: real time   11.9120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1489240E-03  (-0.1967257E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5941439 magnetization       1.0969308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.57133561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.87999973
  PAW double counting   =     66547.34041571   -67335.36928480
  entropy T*S    EENTRO =        -0.00053589
  eigenvalues    EBANDS =     -7721.23886265
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65655846 eV

  energy without entropy =    -1179.65602257  energy(sigma->0) =    -1179.65629052


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




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


    POTLOK:  cpu time    0.7659: real time    0.7660
    SETDIJ:  cpu time    0.0340: real time    0.0345
    TRIAL :  cpu time    6.6652: real time    6.6985
    CORREC:  cpu time    3.3832: real time    3.3858
    CHARGE:  cpu time    0.9372: real time    0.9380
    --------------------------------------------
      LOOP:  cpu time   11.7862: real time   11.8236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1707189E-03  (-0.2213691E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5940891 magnetization       1.0968701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.57909997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88012292
  PAW double counting   =     66547.35206340   -67335.37945053
  entropy T*S    EENTRO =        -0.00054883
  eigenvalues    EBANDS =     -7721.23286308
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65672918 eV

  energy without entropy =    -1179.65618035  energy(sigma->0) =    -1179.65645476


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




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


    POTLOK:  cpu time    0.7639: real time    0.7640
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.6665: real time    6.6700
    CORREC:  cpu time    3.4111: real time    3.4130
    CHARGE:  cpu time    0.9440: real time    0.9448
    --------------------------------------------
      LOOP:  cpu time   11.8212: real time   11.8263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1958276E-03  (-0.2480271E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5940248 magnetization       1.0967990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.58812519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88026779
  PAW double counting   =     66547.36567757   -67335.39133532
  entropy T*S    EENTRO =        -0.00056397
  eigenvalues    EBANDS =     -7721.22589499
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65692501 eV

  energy without entropy =    -1179.65636104  energy(sigma->0) =    -1179.65664302


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




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


    POTLOK:  cpu time    0.7495: real time    0.7500
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.7674: real time    6.8095
    CORREC:  cpu time    3.3071: real time    3.3094
    CHARGE:  cpu time    0.9411: real time    0.9416
    --------------------------------------------
      LOOP:  cpu time   11.7999: real time   11.8452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2243230E-03  (-0.2760103E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5939495 magnetization       1.0967157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.59862390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88043845
  PAW double counting   =     66547.38160561   -67335.40523949
  entropy T*S    EENTRO =        -0.00058168
  eigenvalues    EBANDS =     -7721.21780002
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65714933 eV

  energy without entropy =    -1179.65656765  energy(sigma->0) =    -1179.65685849


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




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


    POTLOK:  cpu time    0.7463: real time    0.7466
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time    6.9190: real time    6.9247
    CORREC:  cpu time    3.3192: real time    3.3334
    CHARGE:  cpu time    0.9424: real time    0.9429
    --------------------------------------------
      LOOP:  cpu time   11.9616: real time   11.9824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2560907E-03  (-0.3041781E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5938611 magnetization       1.0966181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.61082807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88063960
  PAW double counting   =     66547.40023184   -67335.42149369
  entropy T*S    EENTRO =        -0.00060237
  eigenvalues    EBANDS =     -7721.20840738
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65740542 eV

  energy without entropy =    -1179.65680305  energy(sigma->0) =    -1179.65710424


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




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


    POTLOK:  cpu time    0.7801: real time    0.7805
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    6.7998: real time    6.8045
    CORREC:  cpu time    3.3721: real time    3.3779
    CHARGE:  cpu time    0.9813: real time    0.9819
    --------------------------------------------
      LOOP:  cpu time   11.9685: real time   11.9797

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2906869E-03  (-0.3306147E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5937573 magnetization       1.0965044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.62497713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88087625
  PAW double counting   =     66547.42196218   -67335.44044282
  entropy T*S    EENTRO =        -0.00062646
  eigenvalues    EBANDS =     -7721.19754619
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65769611 eV

  energy without entropy =    -1179.65706965  energy(sigma->0) =    -1179.65738288


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




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


    POTLOK:  cpu time    0.7709: real time    0.7710
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.7770: real time    6.7841
    CORREC:  cpu time    3.3936: real time    3.3954
    CHARGE:  cpu time    0.9412: real time    0.9414
    --------------------------------------------
      LOOP:  cpu time   11.9181: real time   11.9273

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3270719E-03  (-0.3547001E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5936361 magnetization       1.0963718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.64128002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88115289
  PAW double counting   =     66547.44716527   -67335.46238326
  entropy T*S    EENTRO =        -0.00065443
  eigenvalues    EBANDS =     -7721.18508557
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65802318 eV

  energy without entropy =    -1179.65736875  energy(sigma->0) =    -1179.65769597


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




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


    POTLOK:  cpu time    0.7439: real time    0.7446
    SETDIJ:  cpu time    0.0346: real time    0.0346
    TRIAL :  cpu time    6.6696: real time    6.6730
    CORREC:  cpu time    3.4082: real time    3.4197
    CHARGE:  cpu time    0.9540: real time    0.9553
    --------------------------------------------
      LOOP:  cpu time   11.8113: real time   11.8280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3646080E-03  (-0.3734090E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5934952 magnetization       1.0962180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.66003062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88147678
  PAW double counting   =     66547.47636633   -67335.48777851
  entropy T*S    EENTRO =        -0.00068668
  eigenvalues    EBANDS =     -7721.17080130
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65838779 eV

  energy without entropy =    -1179.65770111  energy(sigma->0) =    -1179.65804445


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




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


    POTLOK:  cpu time    0.8159: real time    0.8162
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time    6.9132: real time    6.9204
    CORREC:  cpu time    3.3350: real time    3.3405
    CHARGE:  cpu time    0.9420: real time    0.9425
    --------------------------------------------
      LOOP:  cpu time   12.0437: real time   12.0572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4009193E-03  (-0.3841341E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5933326 magnetization       1.0960411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.68144484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88185377
  PAW double counting   =     66547.50997856   -67335.51697245
  entropy T*S    EENTRO =        -0.00072356
  eigenvalues    EBANDS =     -7721.15455104
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65878871 eV

  energy without entropy =    -1179.65806515  energy(sigma->0) =    -1179.65842693


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




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


    POTLOK:  cpu time    0.7633: real time    0.7639
    SETDIJ:  cpu time    0.0347: real time    0.0347
    TRIAL :  cpu time    6.7353: real time    6.7392
    CORREC:  cpu time    3.3058: real time    3.3063
    CHARGE:  cpu time    0.9409: real time    0.9414
    --------------------------------------------
      LOOP:  cpu time   11.7810: real time   11.7863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4332292E-03  (-0.3842852E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5931467 magnetization       1.0958395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.70567834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88228909
  PAW double counting   =     66547.54833133   -67335.55023089
  entropy T*S    EENTRO =        -0.00076528
  eigenvalues    EBANDS =     -7721.13624353
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65922194 eV

  energy without entropy =    -1179.65845666  energy(sigma->0) =    -1179.65883930


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




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


    POTLOK:  cpu time    0.7611: real time    0.7613
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time    6.7940: real time    6.7999
    CORREC:  cpu time    3.3402: real time    3.3432
    CHARGE:  cpu time    0.9787: real time    0.9802
    --------------------------------------------
      LOOP:  cpu time   11.9096: real time   11.9202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4580230E-03  (-0.3717417E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5929368 magnetization       1.0956128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.73278520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88278647
  PAW double counting   =     66547.59160153   -67335.58768229
  entropy T*S    EENTRO =        -0.00081179
  eigenvalues    EBANDS =     -7721.11586917
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.65967996 eV

  energy without entropy =    -1179.65886817  energy(sigma->0) =    -1179.65927406


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




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


    POTLOK:  cpu time    0.8279: real time    0.8280
    SETDIJ:  cpu time    0.0344: real time    0.0344
    TRIAL :  cpu time    6.6233: real time    6.6333
    CORREC:  cpu time    3.3449: real time    3.3486
    CHARGE:  cpu time    0.9396: real time    0.9411
    --------------------------------------------
      LOOP:  cpu time   11.7713: real time   11.7868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4712960E-03  (-0.3453978E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5927036 magnetization       1.0953622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.76266999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88334712
  PAW double counting   =     66547.63972560   -67335.62924193
  entropy T*S    EENTRO =        -0.00086276
  eigenvalues    EBANDS =     -7721.09353424
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66015126 eV

  energy without entropy =    -1179.65928850  energy(sigma->0) =    -1179.65971988


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




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


    POTLOK:  cpu time    0.7675: real time    0.7678
    SETDIJ:  cpu time    0.0344: real time    0.0344
    TRIAL :  cpu time    6.7228: real time    6.7309
    CORREC:  cpu time    3.3008: real time    3.3327
    CHARGE:  cpu time    0.9392: real time    0.9410
    --------------------------------------------
      LOOP:  cpu time   11.7655: real time   11.8077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4690956E-03  (-0.3057814E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5924496 magnetization       1.0950909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.79502907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88396828
  PAW double counting   =     66547.69229401   -67335.67452140
  entropy T*S    EENTRO =        -0.00091740
  eigenvalues    EBANDS =     -7721.06950339
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66062035 eV

  energy without entropy =    -1179.65970296  energy(sigma->0) =    -1179.66016165


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




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


    POTLOK:  cpu time    0.7984: real time    0.7995
    SETDIJ:  cpu time    0.0487: real time    0.0487
    TRIAL :  cpu time    6.9593: real time    6.9911
    CORREC:  cpu time    3.3283: real time    3.3349
    CHARGE:  cpu time    0.9356: real time    0.9374
    --------------------------------------------
      LOOP:  cpu time   12.0714: real time   12.1122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4484544E-03  (-0.2555517E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5921795 magnetization       1.0948043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.82929790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88464179
  PAW double counting   =     66547.74845054   -67335.72274275
  entropy T*S    EENTRO =        -0.00097448
  eigenvalues    EBANDS =     -7721.04423705
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66106881 eV

  energy without entropy =    -1179.66009433  energy(sigma->0) =    -1179.66058157


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




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


    POTLOK:  cpu time    0.7666: real time    0.7675
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time    6.7298: real time    6.7494
    CORREC:  cpu time    3.3277: real time    3.3354
    CHARGE:  cpu time    0.9604: real time    0.9622
    --------------------------------------------
      LOOP:  cpu time   11.8195: real time   11.8494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4086197E-03  (-0.1995289E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5919002 magnetization       1.0945101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.86462980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88535322
  PAW double counting   =     66547.80683804   -67335.77269331
  entropy T*S    EENTRO =        -0.00103239
  eigenvalues    EBANDS =     -7721.01840507
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66147743 eV

  energy without entropy =    -1179.66044503  energy(sigma->0) =    -1179.66096123


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




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


    POTLOK:  cpu time    0.7447: real time    0.7457
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.8649: real time    6.8837
    CORREC:  cpu time    3.3290: real time    3.3317
    CHARGE:  cpu time    0.9406: real time    0.9458
    --------------------------------------------
      LOOP:  cpu time   11.9141: real time   11.9417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3521550E-03  (-0.1440682E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5916190 magnetization       1.0942167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.89993177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88608216
  PAW double counting   =     66547.86564910   -67335.82277015
  entropy T*S    EENTRO =        -0.00108939
  eigenvalues    EBANDS =     -7720.99286049
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66182958 eV

  energy without entropy =    -1179.66074019  energy(sigma->0) =    -1179.66128489


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




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


    POTLOK:  cpu time    0.9065: real time    0.9071
    SETDIJ:  cpu time    0.0738: real time    0.0738
    TRIAL :  cpu time    6.6927: real time    6.7002
    CORREC:  cpu time    3.3479: real time    3.3549
    CHARGE:  cpu time    0.9332: real time    0.9358
    --------------------------------------------
      LOOP:  cpu time   11.9549: real time   11.9725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2853427E-03  (-0.9571413E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5913414 magnetization       1.0939304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.93401174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88680502
  PAW double counting   =     66547.92286832   -67335.87118579
  entropy T*S    EENTRO =        -0.00114419
  eigenvalues    EBANDS =     -7720.96853532
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66211492 eV

  energy without entropy =    -1179.66097073  energy(sigma->0) =    -1179.66154283


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




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


    POTLOK:  cpu time    0.7657: real time    0.7664
    SETDIJ:  cpu time    0.0349: real time    0.0349
    TRIAL :  cpu time    6.7755: real time    6.7861
    CORREC:  cpu time    3.3190: real time    3.3436
    CHARGE:  cpu time    0.9339: real time    0.9353
    --------------------------------------------
      LOOP:  cpu time   11.8301: real time   11.8672

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2173503E-03  (-0.5982424E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5910612 magnetization       1.0936465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.96590754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88750221
  PAW double counting   =     66547.97684388   -67335.91644239
  entropy T*S    EENTRO =        -0.00119759
  eigenvalues    EBANDS =     -7720.94621820
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66233227 eV

  energy without entropy =    -1179.66113468  energy(sigma->0) =    -1179.66173348


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




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


    POTLOK:  cpu time    0.7444: real time    0.7450
    SETDIJ:  cpu time    0.0340: real time    0.0340
    TRIAL :  cpu time    6.8282: real time    6.8549
    CORREC:  cpu time    3.2573: real time    3.2947
    CHARGE:  cpu time    0.9405: real time    0.9419
    --------------------------------------------
      LOOP:  cpu time   11.8051: real time   11.8711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1586652E-03  (-0.4290967E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5907095 magnetization       1.0932992

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.99570006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88817774
  PAW double counting   =     66548.02771694   -67335.95848123
  entropy T*S    EENTRO =        -0.00126155
  eigenvalues    EBANDS =     -7720.92604071
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66249094 eV

  energy without entropy =    -1179.66122939  energy(sigma->0) =    -1179.66186016


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




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


    POTLOK:  cpu time    0.8739: real time    0.8747
    SETDIJ:  cpu time    0.0345: real time    0.0346
    TRIAL :  cpu time    6.7793: real time    6.7874
    CORREC:  cpu time    2.7974: real time    2.8006
    CHARGE:  cpu time    0.9315: real time    0.9332
    --------------------------------------------
      LOOP:  cpu time   11.4173: real time   11.4313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1230789E-03  ( 0.9973049E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5897955 magnetization       1.0924374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69405.02888661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88897631
  PAW double counting   =     66548.08516441   -67336.00476998
  entropy T*S    EENTRO =        -0.00141387
  eigenvalues    EBANDS =     -7720.90487056
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66261402 eV

  energy without entropy =    -1179.66120015  energy(sigma->0) =    -1179.66190709


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




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


    POTLOK:  cpu time    0.7623: real time    0.7627
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time    6.7651: real time    6.7704
    CORREC:  cpu time    3.3335: real time    3.3366
    CHARGE:  cpu time    0.9391: real time    0.9399
    --------------------------------------------
      LOOP:  cpu time   11.8354: real time   11.8448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431346E-04  (-0.2220320E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5900939 magnetization       1.0927887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69405.09446328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89088842
  PAW double counting   =     66548.20298748   -67336.09308894
  entropy T*S    EENTRO =        -0.00134355
  eigenvalues    EBANDS =     -7720.87058211
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66263833 eV

  energy without entropy =    -1179.66129478  energy(sigma->0) =    -1179.66196656


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




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


    POTLOK:  cpu time    0.8558: real time    0.8590
    SETDIJ:  cpu time    0.0374: real time    0.0376
    TRIAL :  cpu time    6.8173: real time    6.8217
    CORREC:  cpu time   13.0731: real time   13.0817
    CHARGE:  cpu time    0.9378: real time    0.9383
    --------------------------------------------
      LOOP:  cpu time   21.7222: real time   21.7391

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6319942E-04  (-0.6922483E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5889955 magnetization       1.0922356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69405.03477969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.88997702
  PAW double counting   =     66548.10602237   -67336.00453172
  entropy T*S    EENTRO =        -0.00140575
  eigenvalues    EBANDS =     -7720.92107994
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66270153 eV

  energy without entropy =    -1179.66129578  energy(sigma->0) =    -1179.66199866


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




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


    POTLOK:  cpu time    0.7616: real time    0.7620
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time    6.8458: real time    6.8604
    CORREC:  cpu time    3.4541: real time    3.4631
    CHARGE:  cpu time    0.9420: real time    0.9429
    --------------------------------------------
      LOOP:  cpu time   12.0390: real time   12.0679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6275150E-05  (-0.5320987E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5889227 magnetization       1.0921049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.86786568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89068071
  PAW double counting   =     66547.89937320   -67335.75763559
  entropy T*S    EENTRO =        -0.00143020
  eigenvalues    EBANDS =     -7721.12888867
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66270781 eV

  energy without entropy =    -1179.66127761  energy(sigma->0) =    -1179.66199271


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




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


    POTLOK:  cpu time    0.7815: real time    0.7818
    SETDIJ:  cpu time    0.0346: real time    0.0346
    TRIAL :  cpu time    6.7711: real time    6.7756
    CORREC:  cpu time    3.2858: real time    3.2901
    CHARGE:  cpu time    0.9402: real time    0.9406
    --------------------------------------------
      LOOP:  cpu time   11.8138: real time   11.8233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2191919E-04  (-0.7172417E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5889491 magnetization       1.0919671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.88781736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89102551
  PAW double counting   =     66547.93156549   -67335.78826615
  entropy T*S    EENTRO =        -0.00145403
  eigenvalues    EBANDS =     -7721.11084098
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66272972 eV

  energy without entropy =    -1179.66127569  energy(sigma->0) =    -1179.66200271


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




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


    POTLOK:  cpu time    0.7463: real time    0.7467
    SETDIJ:  cpu time    0.0340: real time    0.0339
    TRIAL :  cpu time    6.7163: real time    6.7225
    CORREC:  cpu time    3.3630: real time    3.3660
    CHARGE:  cpu time    0.9614: real time    0.9616
    --------------------------------------------
      LOOP:  cpu time   11.8218: real time   11.8315

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127682E-04  (-0.1346521E-04)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5899319 magnetization       1.0920984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.91671414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89143359
  PAW double counting   =     66547.97505803   -67335.83420935
  entropy T*S    EENTRO =        -0.00140837
  eigenvalues    EBANDS =     -7721.07988906
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66274100 eV

  energy without entropy =    -1179.66133263  energy(sigma->0) =    -1179.66203682


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




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


    POTLOK:  cpu time    0.7618: real time    0.7623
    SETDIJ:  cpu time    0.0347: real time    0.0347
    TRIAL :  cpu time    6.8763: real time    6.8825
    CORREC:  cpu time    3.3001: real time    3.3021
    CHARGE:  cpu time    0.9434: real time    0.9435
    --------------------------------------------
      LOOP:  cpu time   11.9173: real time   11.9260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6911418E-05  (-0.4895915E-06)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5899699 magnetization       1.0920159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.96613260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89146347
  PAW double counting   =     66548.02123763   -67335.91721138
  entropy T*S    EENTRO =        -0.00141792
  eigenvalues    EBANDS =     -7720.99373065
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66274791 eV

  energy without entropy =    -1179.66133000  energy(sigma->0) =    -1179.66203895


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




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


    POTLOK:  cpu time    0.7705: real time    0.7710
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time    6.7881: real time    6.7908
    CORREC:  cpu time    3.3086: real time    3.3097
    CHARGE:  cpu time    0.9344: real time    0.9351
    --------------------------------------------
      LOOP:  cpu time   11.8372: real time   11.8418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3931360E-05  (-0.3245166E-06)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5899755 magnetization       1.0919635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.98344011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89166378
  PAW double counting   =     66548.04323237   -67335.94095682
  entropy T*S    EENTRO =        -0.00142412
  eigenvalues    EBANDS =     -7720.97486710
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66275184 eV

  energy without entropy =    -1179.66132773  energy(sigma->0) =    -1179.66203979


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




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


    POTLOK:  cpu time    0.7622: real time    0.7627
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time    6.9743: real time    6.9769
    CORREC:  cpu time    3.4370: real time    3.4441
    CHARGE:  cpu time    0.9460: real time    0.9463
    --------------------------------------------
      LOOP:  cpu time   12.1548: real time   12.1649

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730972E-05  (-0.2629849E-05)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5899579 magnetization       1.0917520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69404.99275065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89177813
  PAW double counting   =     66548.05515423   -67335.95325198
  entropy T*S    EENTRO =        -0.00144424
  eigenvalues    EBANDS =     -7720.96529317
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66275358 eV

  energy without entropy =    -1179.66130933  energy(sigma->0) =    -1179.66203145


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




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


    POTLOK:  cpu time    0.7675: real time    0.7677
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.7116: real time    6.7137
    CORREC:  cpu time    3.4442: real time    3.4451
    CHARGE:  cpu time    0.9377: real time    0.9379
    --------------------------------------------
      LOOP:  cpu time   11.8956: real time   11.8989

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2974426E-05  (-0.7248524E-06)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5900077 magnetization       1.0917559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69405.02232925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89212166
  PAW double counting   =     66548.09081459   -67335.98831149
  entropy T*S    EENTRO =        -0.00143618
  eigenvalues    EBANDS =     -7720.93664178
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66275655 eV

  energy without entropy =    -1179.66132037  energy(sigma->0) =    -1179.66203846


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




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


    POTLOK:  cpu time    0.7456: real time    0.7457
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.7330: real time    6.7355
    CORREC:  cpu time    3.3548: real time    3.3554
    CHARGE:  cpu time    0.9420: real time    0.9423
    --------------------------------------------
      LOOP:  cpu time   11.8099: real time   11.8136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1648390E-05  (-0.3632143E-06)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5899919 magnetization       1.0917379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69405.01823718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89201576
  PAW double counting   =     66548.08501665   -67335.98394142
  entropy T*S    EENTRO =        -0.00143295
  eigenvalues    EBANDS =     -7720.93920980
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66275820 eV

  energy without entropy =    -1179.66132525  energy(sigma->0) =    -1179.66204172


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




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


    POTLOK:  cpu time    0.7867: real time    0.7869
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    6.8890: real time    6.9046
    CORREC:  cpu time    3.3486: real time    3.3502
    CHARGE:  cpu time    0.9398: real time    0.9402
    --------------------------------------------
      LOOP:  cpu time   11.9987: real time   12.0167

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3503228E-06  (-0.8803134E-07)
 number of electron     721.9999963 magnetization       1.9999999
 augmentation part      100.5899507 magnetization       1.0917041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       527.52529348
  Ewald energy   TEWEN  =     31507.36173795
  -Hartree energ DENC   =    -69405.00914724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2661.89191849
  PAW double counting   =     66548.07938872   -67335.97765912
  entropy T*S    EENTRO =        -0.00143795
  eigenvalues    EBANDS =     -7720.94886041
  atomic energy  EATOM  =     42037.41600253
  ---------------------------------------------------
  free energy    TOTEN  =     -1179.66275855 eV

  energy without entropy =    -1179.66132060  energy(sigma->0) =    -1179.66203958


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


  average scaling for gradient   0.7831


 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 -90.7443       2 -90.7443       3 -92.3936       4 -90.7802       5 -90.7430
       6 -90.7430       7 -90.7436       8 -90.7432       9 -90.7410      10 -90.7415
      11 -90.7417      12 -90.7415      13 -40.1889      14 -40.1932      15 -40.1965
      16 -40.1889      17 -40.2540      18 -40.1743      19 -40.1748      20 -40.2527
      21 -40.2199      22 -40.2200      23 -40.1958      24 -40.1884      25 -40.2188
      26 -40.2196      27 -40.1764      28 -40.2530      29 -40.1961      30 -40.1639
      31 -40.1892      32 -40.1932      33 -40.1860      34 -40.1949      35 -40.2529
      36 -40.1792      37 -38.4085      38 -38.6440      39 -38.6602      40 -38.6795
      41 -59.8519      42 -59.8537      43 -59.8541      44 -59.8505      45 -59.9799
      46 -59.9830      47 -59.9795      48 -59.9837      49 -59.8676      50 -59.8594
      51 -59.8508      52 -59.8510      53 -59.8584      54 -59.8688      55 -59.8622
      56 -59.8718      57 -59.8533      58 -59.8484      59 -59.8525      60 -59.8472
      61 -59.8527      62 -59.8529      63 -59.8666      64 -59.8565      65 -57.4701
      66 -57.4685      67 -57.4720      68 -57.4698      69 -57.5312      70 -57.5322
      71 -57.5306      72 -57.5348      73 -57.5046      74 -57.4912      75 -57.4711
      76 -57.4692      77 -57.4925      78 -57.5066      79 -57.4944      80 -57.5067
      81 -57.4712      82 -57.4645      83 -57.4712      84 -57.4644      85 -57.4717
      86 -57.4699      87 -57.5037      88 -57.4925      89 -57.2758      90 -57.2743
      91 -57.2780      92 -57.2757      93 -57.3327      94 -57.2934      95 -57.2964
      96 -57.3358      97 -57.3110      98 -57.3100      99 -57.2776     100 -57.2753
     101 -57.3096     102 -57.3099     103 -57.2977     104 -57.3354     105 -57.2777
     106 -57.2657     107 -57.2760     108 -57.2743     109 -57.2764     110 -57.2754
     111 -57.3319     112 -57.2964     113 -54.9873     114 -78.9095     115 -78.9107
     116 -78.9072     117 -78.9110     118 -79.0688     119 -79.0462     120 -79.0716
     121 -79.0462     122 -78.9216     123 -78.9192     124 -78.9069     125 -78.9074
     126 -78.9194     127 -78.9194     128 -78.9299     129 -78.9161     130 -78.9051
     131 -78.9097     132 -78.9064     133 -78.9072     134 -78.9096     135 -78.9085
     136 -78.9248     137 -78.9121     138 -78.9111     139 -78.9071     140 -78.9108
     141 -78.9095     142 -79.0463     143 -79.0726     144 -79.0457     145 -79.0691
     146 -78.9239     147 -78.9229     148 -78.9083     149 -78.9076     150 -78.9194
     151 -78.9171     152 -78.9169     153 -78.9256     154 -78.9070     155 -78.9061
     156 -78.9099     157 -78.9094     158 -78.9039     159 -78.9086     160 -78.9117
     161 -78.9263     162 -77.8294
 
 
 
 E-fermi :  -2.2838     XC(G=0):  -4.2334     alpha+bet : -3.1460


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6704      1.00000
      2     -25.5294      1.00000
      3     -25.5263      1.00000
      4     -25.5259      1.00000
      5     -25.5232      1.00000
      6     -25.5191      1.00000
      7     -25.4456      1.00000
      8     -25.4191      1.00000
      9     -25.3206      1.00000
     10     -25.2980      1.00000
     11     -25.2946      1.00000
     12     -25.2933      1.00000
     13     -25.2899      1.00000
     14     -25.2865      1.00000
     15     -25.2642      1.00000
     16     -25.2631      1.00000
     17     -25.2594      1.00000
     18     -25.2577      1.00000
     19     -25.2549      1.00000
     20     -25.1670      1.00000
     21     -25.1650      1.00000
     22     -25.1634      1.00000
     23     -25.1599      1.00000
     24     -25.1565      1.00000
     25     -23.3604      1.00000
     26     -23.2124      1.00000
     27     -23.2108      1.00000
     28     -23.2105      1.00000
     29     -23.2085      1.00000
     30     -23.2029      1.00000
     31     -23.1322      1.00000
     32     -23.1118      1.00000
     33     -23.0522      1.00000
     34     -22.9813      1.00000
     35     -22.9785      1.00000
     36     -22.9783      1.00000
     37     -22.9754      1.00000
     38     -22.9692      1.00000
     39     -22.9522      1.00000
     40     -22.9508      1.00000
     41     -22.9497      1.00000
     42     -22.9484      1.00000
     43     -22.9443      1.00000
     44     -22.8940      1.00000
     45     -22.8923      1.00000
     46     -22.8918      1.00000
     47     -22.8898      1.00000
     48     -22.8847      1.00000
     49     -20.5345      1.00000
     50     -19.9064      1.00000
     51     -19.8970      1.00000
     52     -19.8929      1.00000
     53     -19.8925      1.00000
     54     -19.8627      1.00000
     55     -19.8554      1.00000
     56     -19.8531      1.00000
     57     -19.8505      1.00000
     58     -17.4683      1.00000
     59     -17.4506      1.00000
     60     -17.4340      1.00000
     61     -17.4301      1.00000
     62     -17.4162      1.00000
     63     -17.4153      1.00000
     64     -17.4155      1.00000
     65     -17.4007      1.00000
     66     -17.3995      1.00000
     67     -17.3812      1.00000
     68     -17.3698      1.00000
     69     -17.3685      1.00000
     70     -17.3680      1.00000
     71     -17.3665      1.00000
     72     -17.3656      1.00000
     73     -17.3619      1.00000
     74     -14.3717      1.00000
     75     -14.3531      1.00000
     76     -14.3317      1.00000
     77     -14.3178      1.00000
     78     -14.3171      1.00000
     79     -14.2406      1.00000
     80     -14.2400      1.00000
     81     -14.2333      1.00000
     82     -14.2228      1.00000
     83     -14.2090      1.00000
     84     -14.1969      1.00000
     85     -14.1926      1.00000
     86     -14.1910      1.00000
     87     -14.1872      1.00000
     88     -14.1835      1.00000
     89     -14.1834      1.00000
     90     -14.0414      1.00000
     91     -13.9701      1.00000
     92     -13.7774      1.00000
     93     -13.7462      1.00000
     94     -13.7313      1.00000
     95     -13.6511      1.00000
     96     -13.6475      1.00000
     97     -13.6064      1.00000
     98     -13.6033      1.00000
     99     -11.8476      1.00000
    100     -11.8297      1.00000
    101     -11.7001      1.00000
    102     -11.6970      1.00000
    103     -11.6930      1.00000
    104     -11.4711      1.00000
    105     -11.4674      1.00000
    106     -11.4660      1.00000
    107     -11.4191      1.00000
    108     -11.4152      1.00000
    109     -11.4124      1.00000
    110     -11.3893      1.00000
    111     -11.3763      1.00000
    112     -11.3630      1.00000
    113     -11.3395      1.00000
    114     -11.3346      1.00000
    115     -11.2230      1.00000
    116     -11.1973      1.00000
    117     -11.1913      1.00000
    118     -11.0784      1.00000
    119     -10.9387      1.00000
    120     -10.9304      1.00000
    121     -10.8936      1.00000
    122     -10.8875      1.00000
    123     -10.8862      1.00000
    124     -10.8570      1.00000
    125     -10.8411      1.00000
    126     -10.8369      1.00000
    127     -10.8028      1.00000
    128     -10.7977      1.00000
    129     -10.7365      1.00000
    130     -10.6383      1.00000
    131     -10.6318      1.00000
    132     -10.5794      1.00000
    133     -10.5752      1.00000
    134     -10.3565      1.00000
    135     -10.2649      1.00000
    136     -10.2615      1.00000
    137     -10.1564      1.00000
    138     -10.1321      1.00000
    139     -10.0686      1.00000
    140     -10.0545      1.00000
    141     -10.0148      1.00000
    142      -9.9726      1.00000
    143      -9.9711      1.00000
    144      -9.9657      1.00000
    145      -9.9598      1.00000
    146      -9.9467      1.00000
    147      -9.9409      1.00000
    148      -9.8813      1.00000
    149      -9.8388      1.00000
    150      -9.8357      1.00000
    151      -9.7994      1.00000
    152      -9.7899      1.00000
    153      -9.7401      1.00000
    154      -9.7377      1.00000
    155      -9.7289      1.00000
    156      -9.7084      1.00000
    157      -9.7079      1.00000
    158      -9.6938      1.00000
    159      -9.6905      1.00000
    160      -9.6811      1.00000
    161      -9.6788      1.00000
    162      -9.6647      1.00000
    163      -9.6636      1.00000
    164      -9.6614      1.00000
    165      -9.6470      1.00000
    166      -9.6447      1.00000
    167      -9.6348      1.00000
    168      -9.6342      1.00000
    169      -9.6320      1.00000
    170      -9.6300      1.00000
    171      -9.5407      1.00000
    172      -9.5052      1.00000
    173      -9.5006      1.00000
    174      -9.4466      1.00000
    175      -9.4271      1.00000
    176      -9.4206      1.00000
    177      -9.4103      1.00000
    178      -9.2932      1.00000
    179      -9.2856      1.00000
    180      -9.2530      1.00000
    181      -9.1399      1.00000
    182      -9.1068      1.00000
    183      -9.0972      1.00000
    184      -9.0873      1.00000
    185      -9.0864      1.00000
    186      -9.0524      1.00000
    187      -9.0478      1.00000
    188      -9.0476      1.00000
    189      -8.9557      1.00000
    190      -8.9550      1.00000
    191      -8.9519      1.00000
    192      -8.9479      1.00000
    193      -8.9088      1.00000
    194      -8.9047      1.00000
    195      -8.9015      1.00000
    196      -8.8990      1.00000
    197      -8.7909      1.00000
    198      -8.7259      1.00000
    199      -8.7189      1.00000
    200      -8.4738      1.00000
    201      -8.4156      1.00000
    202      -8.4122      1.00000
    203      -7.6208      1.00000
    204      -7.5168      1.00000
    205      -7.4698      1.00000
    206      -7.4612      1.00000
    207      -7.4591      1.00000
    208      -7.4222      1.00000
    209      -7.4217      1.00000
    210      -7.3973      1.00000
    211      -7.3278      1.00000
    212      -7.3156      1.00000
    213      -7.2918      1.00000
    214      -7.2873      1.00000
    215      -7.2799      1.00000
    216      -7.2296      1.00000
    217      -7.2116      1.00000
    218      -7.2008      1.00000
    219      -7.1862      1.00000
    220      -7.1812      1.00000
    221      -7.1765      1.00000
    222      -7.1705      1.00000
    223      -7.1638      1.00000
    224      -7.1476      1.00000
    225      -7.1401      1.00000
    226      -7.1340      1.00000
    227      -7.1154      1.00000
    228      -7.1137      1.00000
    229      -7.1102      1.00000
    230      -7.0733      1.00000
    231      -7.0382      1.00000
    232      -7.0226      1.00000
    233      -6.9344      1.00000
    234      -6.9322      1.00000
    235      -6.9305      1.00000
    236      -6.9278      1.00000
    237      -6.9232      1.00000
    238      -6.7534      1.00000
    239      -6.6670      1.00000
    240      -6.6439      1.00000
    241      -6.6438      1.00000
    242      -6.6111      1.00000
    243      -6.5611      1.00000
    244      -6.5578      1.00000
    245      -6.5117      1.00000
    246      -6.4847      1.00000
    247      -6.4738      1.00000
    248      -6.4035      1.00000
    249      -6.3842      1.00000
    250      -6.3449      1.00000
    251      -6.2942      1.00000
    252      -6.2786      1.00000
    253      -6.1831      1.00000
    254      -6.0622      1.00000
    255      -5.9185      1.00000
    256      -5.9004      1.00000
    257      -5.8802      1.00000
    258      -5.8652      1.00000
    259      -5.8600      1.00000
    260      -5.8516      1.00000
    261      -5.8496      1.00000
    262      -5.8411      1.00000
    263      -5.8220      1.00000
    264      -5.7907      1.00000
    265      -5.7890      1.00000
    266      -5.7714      1.00000
    267      -5.7697      1.00000
    268      -5.7680      1.00000
    269      -5.7655      1.00000
    270      -5.7637      1.00000
    271      -5.7516      1.00000
    272      -5.7316      1.00000
    273      -5.7238      1.00000
    274      -5.7185      1.00000
    275      -5.7121      1.00000
    276      -5.7015      1.00000
    277      -5.6809      1.00000
    278      -5.6767      1.00000
    279      -5.6487      1.00000
    280      -5.6468      1.00000
    281      -5.6415      1.00000
    282      -5.6095      1.00000
    283      -5.6015      1.00000
    284      -5.5973      1.00000
    285      -5.5968      1.00000
    286      -5.5912      1.00000
    287      -5.2655      1.00000
    288      -5.2293      1.00000
    289      -5.2230      1.00000
    290      -5.2156      1.00000
    291      -5.2091      1.00000
    292      -5.2075      1.00000
    293      -5.2010      1.00000
    294      -5.1995      1.00000
    295      -5.1859      1.00000
    296      -5.1705      1.00000
    297      -5.1693      1.00000
    298      -5.1680      1.00000
    299      -5.1595      1.00000
    300      -5.1152      1.00000
    301      -5.0449      1.00000
    302      -5.0059      1.00000
    303      -4.9787      1.00000
    304      -4.9713      1.00000
    305      -4.9654      1.00000
    306      -4.9405      1.00000
    307      -4.9373      1.00000
    308      -4.9280      1.00000
    309      -4.8659      1.00000
    310      -4.8181      1.00000
    311      -4.8181      1.00000
    312      -4.8072      1.00000
    313      -4.7435      1.00000
    314      -4.7251      1.00000
    315      -4.7118      1.00000
    316      -4.7086      1.00000
    317      -4.6995      1.00000
    318      -4.6942      1.00000
    319      -4.6923      1.00000
    320      -4.6873      1.00000
    321      -4.6849      1.00000
    322      -4.6852      1.00000
    323      -4.6840      1.00000
    324      -4.6830      1.00000
    325      -4.6815      1.00000
    326      -4.2910      1.00000
    327      -3.9257      1.00000
    328      -3.9120      1.00000
    329      -3.8147      1.00000
    330      -3.5336      1.00000
    331      -3.5331      1.00000
    332      -3.5311      1.00000
    333      -3.5312      1.00000
    334      -3.5293      1.00000
    335      -3.5195      1.00000
    336      -3.5176      1.00000
    337      -3.5159      1.00000
    338      -3.5133      1.00000
    339      -3.5112      1.00000
    340      -3.3718      1.00000
    341      -3.2927      1.00000
    342      -3.2916      1.00000
    343      -3.2638      1.00000
    344      -3.2502      1.00000
    345      -3.0115      1.00000
    346      -3.0092      1.00000
    347      -2.9361      1.00000
    348      -2.4822      1.00000
    349      -2.4811      1.00000
    350      -2.4796      1.00000
    351      -2.4785      1.00000
    352      -2.4770      1.00000
    353      -2.4762      1.00000
    354      -2.4760      1.00000
    355      -2.4753      1.00000
    356      -2.4727      1.00000
    357      -2.4719      1.00000
    358      -2.3795      0.99686
    359      -2.3791      0.99574
    360      -2.3775      0.99280
    361      -2.3760      0.98725
    362      -2.3760      0.98493
    363      -2.3421      0.04242
    364      -1.7464      0.00000
    365      -1.7454      0.00000
    366      -1.7445      0.00000
    367      -1.7430      0.00000
    368      -1.7422      0.00000
    369      -1.6822      0.00000
    370      -0.9079      0.00000
    371      -0.9020      0.00000
    372      -0.8881      0.00000
    373      -0.8881      0.00000
    374      -0.8584      0.00000
    375      -0.8184      0.00000
    376      -0.7155      0.00000
    377      -0.7035      0.00000
    378      -0.6989      0.00000
    379      -0.6889      0.00000
    380      -0.6763      0.00000
    381      -0.6561      0.00000
    382      -0.6482      0.00000
    383      -0.6432      0.00000
    384      -0.6393      0.00000
    385      -0.6384      0.00000
    386      -0.6072      0.00000
    387      -0.6064      0.00000
    388      -0.5865      0.00000
    389      -0.5843      0.00000
    390      -0.5567      0.00000
    391      -0.5481      0.00000
    392      -0.5404      0.00000
    393      -0.5340      0.00000
    394      -0.4677      0.00000
    395      -0.4390      0.00000
    396      -0.4348      0.00000
    397       0.2901      0.00000
    398       0.3542      0.00000
    399       0.3729      0.00000
    400       0.3850      0.00000
    401       0.3853      0.00000
    402       0.6245      0.00000
    403       0.6374      0.00000
    404       0.6592      0.00000
    405       1.3607      0.00000
    406       1.8049      0.00000
    407       2.0568      0.00000
    408       2.0615      0.00000
    409       2.0782      0.00000
    410       2.1209      0.00000
    411       2.1369      0.00000
    412       2.1506      0.00000
    413       2.1938      0.00000
    414       2.2653      0.00000
    415       2.2768      0.00000
    416       2.2967      0.00000
    417       2.3164      0.00000
    418       2.3493      0.00000
    419       2.4183      0.00000
    420       2.5794      0.00000
    421       2.6051      0.00000
    422       2.6128      0.00000
    423       2.6325      0.00000
    424       2.6364      0.00000
    425       2.6648      0.00000
    426       2.6675      0.00000
    427       2.6853      0.00000
    428       2.6884      0.00000
    429       2.6934      0.00000
    430       2.7174      0.00000
    431       2.7453      0.00000
    432       2.7534      0.00000
    433       2.8645      0.00000
    434       2.8670      0.00000
    435       2.8832      0.00000
    436       2.9381      0.00000
    437       2.9471      0.00000
    438       2.9710      0.00000
    439       3.0314      0.00000
    440       3.0512      0.00000
    441       3.1249      0.00000
    442       3.1454      0.00000
    443       3.1699      0.00000
    444       3.1990      0.00000
    445       3.2123      0.00000
    446       3.3439      0.00000
    447       3.3835      0.00000
    448       3.3912      0.00000
    449       3.4455      0.00000
    450       3.5019      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6762      1.00000
      2     -25.5294      1.00000
      3     -25.5264      1.00000
      4     -25.5260      1.00000
      5     -25.5232      1.00000
      6     -25.5193      1.00000
      7     -25.4525      1.00000
      8     -25.4260      1.00000
      9     -25.3269      1.00000
     10     -25.2980      1.00000
     11     -25.2947      1.00000
     12     -25.2933      1.00000
     13     -25.2900      1.00000
     14     -25.2867      1.00000
     15     -25.2644      1.00000
     16     -25.2630      1.00000
     17     -25.2595      1.00000
     18     -25.2576      1.00000
     19     -25.2549      1.00000
     20     -25.1669      1.00000
     21     -25.1651      1.00000
     22     -25.1633      1.00000
     23     -25.1600      1.00000
     24     -25.1564      1.00000
     25     -23.3652      1.00000
     26     -23.2124      1.00000
     27     -23.2109      1.00000
     28     -23.2105      1.00000
     29     -23.2085      1.00000
     30     -23.2031      1.00000
     31     -23.1400      1.00000
     32     -23.1196      1.00000
     33     -23.0586      1.00000
     34     -22.9813      1.00000
     35     -22.9785      1.00000
     36     -22.9783      1.00000
     37     -22.9755      1.00000
     38     -22.9696      1.00000
     39     -22.9525      1.00000
     40     -22.9509      1.00000
     41     -22.9497      1.00000
     42     -22.9482      1.00000
     43     -22.9443      1.00000
     44     -22.8938      1.00000
     45     -22.8921      1.00000
     46     -22.8916      1.00000
     47     -22.8903      1.00000
     48     -22.8846      1.00000
     49     -19.9083      1.00000
     50     -19.8974      1.00000
     51     -19.8933      1.00000
     52     -19.8930      1.00000
     53     -19.8628      1.00000
     54     -19.8554      1.00000
     55     -19.8531      1.00000
     56     -19.8505      1.00000
     57     -18.9922      1.00000
     58     -17.4673      1.00000
     59     -17.4508      1.00000
     60     -17.4342      1.00000
     61     -17.4305      1.00000
     62     -17.4172      1.00000
     63     -17.4162      1.00000
     64     -17.4155      1.00000
     65     -17.4009      1.00000
     66     -17.3997      1.00000
     67     -17.3813      1.00000
     68     -17.3698      1.00000
     69     -17.3685      1.00000
     70     -17.3680      1.00000
     71     -17.3664      1.00000
     72     -17.3656      1.00000
     73     -17.3619      1.00000
     74     -14.3697      1.00000
     75     -14.3534      1.00000
     76     -14.3321      1.00000
     77     -14.3176      1.00000
     78     -14.3168      1.00000
     79     -14.2415      1.00000
     80     -14.2408      1.00000
     81     -14.2334      1.00000
     82     -14.2222      1.00000
     83     -14.2087      1.00000
     84     -14.1970      1.00000
     85     -14.1927      1.00000
     86     -14.1910      1.00000
     87     -14.1872      1.00000
     88     -14.1836      1.00000
     89     -14.1835      1.00000
     90     -14.0402      1.00000
     91     -13.9559      1.00000
     92     -13.7749      1.00000
     93     -13.7455      1.00000
     94     -13.7314      1.00000
     95     -13.6518      1.00000
     96     -13.6482      1.00000
     97     -13.6064      1.00000
     98     -13.6033      1.00000
     99     -11.8422      1.00000
    100     -11.8298      1.00000
    101     -11.6972      1.00000
    102     -11.6931      1.00000
    103     -11.6928      1.00000
    104     -11.4671      1.00000
    105     -11.4621      1.00000
    106     -11.4603      1.00000
    107     -11.4187      1.00000
    108     -11.4135      1.00000
    109     -11.4119      1.00000
    110     -11.3762      1.00000
    111     -11.3750      1.00000
    112     -11.3628      1.00000
    113     -11.3395      1.00000
    114     -11.3348      1.00000
    115     -11.2166      1.00000
    116     -11.1948      1.00000
    117     -11.1903      1.00000
    118     -11.0770      1.00000
    119     -10.9349      1.00000
    120     -10.9270      1.00000
    121     -10.8936      1.00000
    122     -10.8874      1.00000
    123     -10.8826      1.00000
    124     -10.8575      1.00000
    125     -10.8412      1.00000
    126     -10.8271      1.00000
    127     -10.8022      1.00000
    128     -10.7974      1.00000
    129     -10.7267      1.00000
    130     -10.6353      1.00000
    131     -10.6287      1.00000
    132     -10.5795      1.00000
    133     -10.5753      1.00000
    134     -10.3239      1.00000
    135     -10.2637      1.00000
    136     -10.2606      1.00000
    137     -10.1509      1.00000
    138     -10.1310      1.00000
    139     -10.0599      1.00000
    140     -10.0440      1.00000
    141     -10.0144      1.00000
    142      -9.9726      1.00000
    143      -9.9711      1.00000
    144      -9.9601      1.00000
    145      -9.9588      1.00000
    146      -9.9466      1.00000
    147      -9.9408      1.00000
    148      -9.8796      1.00000
    149      -9.8389      1.00000
    150      -9.8358      1.00000
    151      -9.7992      1.00000
    152      -9.7899      1.00000
    153      -9.7381      1.00000
    154      -9.7209      1.00000
    155      -9.7107      1.00000
    156      -9.7081      1.00000
    157      -9.7073      1.00000
    158      -9.6925      1.00000
    159      -9.6894      1.00000
    160      -9.6812      1.00000
    161      -9.6789      1.00000
    162      -9.6641      1.00000
    163      -9.6630      1.00000
    164      -9.6597      1.00000
    165      -9.6470      1.00000
    166      -9.6446      1.00000
    167      -9.6351      1.00000
    168      -9.6342      1.00000
    169      -9.6322      1.00000
    170      -9.6302      1.00000
    171      -9.5414      1.00000
    172      -9.5052      1.00000
    173      -9.5005      1.00000
    174      -9.4473      1.00000
    175      -9.4269      1.00000
    176      -9.4206      1.00000
    177      -9.4111      1.00000
    178      -9.2941      1.00000
    179      -9.2865      1.00000
    180      -9.2530      1.00000
    181      -9.1404      1.00000
    182      -9.1067      1.00000
    183      -9.0983      1.00000
    184      -9.0850      1.00000
    185      -9.0804      1.00000
    186      -9.0523      1.00000
    187      -9.0478      1.00000
    188      -9.0477      1.00000
    189      -8.9538      1.00000
    190      -8.9504      1.00000
    191      -8.9489      1.00000
    192      -8.9451      1.00000
    193      -8.9088      1.00000
    194      -8.9047      1.00000
    195      -8.9016      1.00000
    196      -8.8990      1.00000
    197      -8.7930      1.00000
    198      -8.7257      1.00000
    199      -8.7189      1.00000
    200      -8.4749      1.00000
    201      -8.4156      1.00000
    202      -8.4122      1.00000
    203      -7.6082      1.00000
    204      -7.5007      1.00000
    205      -7.4681      1.00000
    206      -7.4592      1.00000
    207      -7.4566      1.00000
    208      -7.4219      1.00000
    209      -7.4174      1.00000
    210      -7.3195      1.00000
    211      -7.3045      1.00000
    212      -7.2872      1.00000
    213      -7.2830      1.00000
    214      -7.2314      1.00000
    215      -7.2167      1.00000
    216      -7.2073      1.00000
    217      -7.1869      1.00000
    218      -7.1852      1.00000
    219      -7.1822      1.00000
    220      -7.1761      1.00000
    221      -7.1680      1.00000
    222      -7.1639      1.00000
    223      -7.1471      1.00000
    224      -7.1402      1.00000
    225      -7.1151      1.00000
    226      -7.1131      1.00000
    227      -7.1104      1.00000
    228      -7.0641      1.00000
    229      -7.0644      1.00000
    230      -7.0360      1.00000
    231      -7.0227      1.00000
    232      -6.9347      1.00000
    233      -6.9325      1.00000
    234      -6.9309      1.00000
    235      -6.9281      1.00000
    236      -6.9236      1.00000
    237      -6.7297      1.00000
    238      -6.6413      1.00000
    239      -6.6264      1.00000
    240      -6.5992      1.00000
    241      -6.5659      1.00000
    242      -6.5588      1.00000
    243      -6.5055      1.00000
    244      -6.4846      1.00000
    245      -6.4747      1.00000
    246      -6.4186      1.00000
    247      -6.4042      1.00000
    248      -6.3524      1.00000
    249      -6.3337      1.00000
    250      -6.3006      1.00000
    251      -6.2905      1.00000
    252      -6.1256      1.00000
    253      -5.9175      1.00000
    254      -5.8973      1.00000
    255      -5.8921      1.00000
    256      -5.8826      1.00000
    257      -5.8625      1.00000
    258      -5.8609      1.00000
    259      -5.8498      1.00000
    260      -5.8455      1.00000
    261      -5.8352      1.00000
    262      -5.7902      1.00000
    263      -5.7887      1.00000
    264      -5.7719      1.00000
    265      -5.7711      1.00000
    266      -5.7678      1.00000
    267      -5.7665      1.00000
    268      -5.7649      1.00000
    269      -5.7597      1.00000
    270      -5.7525      1.00000
    271      -5.7497      1.00000
    272      -5.7240      1.00000
    273      -5.7194      1.00000
    274      -5.7121      1.00000
    275      -5.7086      1.00000
    276      -5.6803      1.00000
    277      -5.6520      1.00000
    278      -5.6479      1.00000
    279      -5.6416      1.00000
    280      -5.6089      1.00000
    281      -5.6018      1.00000
    282      -5.5980      1.00000
    283      -5.5972      1.00000
    284      -5.5913      1.00000
    285      -5.4952      1.00000
    286      -5.4540      1.00000
    287      -5.2449      1.00000
    288      -5.2242      1.00000
    289      -5.2188      1.00000
    290      -5.2155      1.00000
    291      -5.2093      1.00000
    292      -5.2077      1.00000
    293      -5.1929      1.00000
    294      -5.1894      1.00000
    295      -5.1708      1.00000
    296      -5.1684      1.00000
    297      -5.1382      1.00000
    298      -5.1183      1.00000
    299      -5.0470      1.00000
    300      -4.9888      1.00000
    301      -4.9858      1.00000
    302      -4.9717      1.00000
    303      -4.9664      1.00000
    304      -4.9405      1.00000
    305      -4.9386      1.00000
    306      -4.9279      1.00000
    307      -4.8660      1.00000
    308      -4.8216      1.00000
    309      -4.8170      1.00000
    310      -4.8108      1.00000
    311      -4.7719      1.00000
    312      -4.7441      1.00000
    313      -4.7367      1.00000
    314      -4.7229      1.00000
    315      -4.7122      1.00000
    316      -4.7085      1.00000
    317      -4.6979      1.00000
    318      -4.6945      1.00000
    319      -4.6918      1.00000
    320      -4.6901      1.00000
    321      -4.6873      1.00000
    322      -4.6862      1.00000
    323      -4.6850      1.00000
    324      -4.6818      1.00000
    325      -4.6825      1.00000
    326      -3.8997      1.00000
    327      -3.6188      1.00000
    328      -3.5356      1.00000
    329      -3.5352      1.00000
    330      -3.5335      1.00000
    331      -3.5335      1.00000
    332      -3.5321      1.00000
    333      -3.5280      1.00000
    334      -3.5253      1.00000
    335      -3.5236      1.00000
    336      -3.5202      1.00000
    337      -3.5186      1.00000
    338      -3.3720      1.00000
    339      -3.2946      1.00000
    340      -3.2935      1.00000
    341      -3.2656      1.00000
    342      -3.2521      1.00000
    343      -2.9284      1.00000
    344      -2.9245      1.00000
    345      -2.8156      1.00000
    346      -2.4843      1.00000
    347      -2.4827      1.00000
    348      -2.4824      1.00000
    349      -2.4806      1.00000
    350      -2.4792      1.00000
    351      -2.4786      1.00000
    352      -2.4791      1.00000
    353      -2.4784      1.00000
    354      -2.4751      1.00000
    355      -2.4742      1.00000
    356      -2.3880      1.00000
    357      -2.3878      1.00000
    358      -2.3859      1.00000
    359      -2.3855      1.00000
    360      -2.3839      1.00000
    361      -2.0762      0.00000
    362      -2.0717      0.00000
    363      -1.7689      0.00000
    364      -1.7491      0.00000
    365      -1.7481      0.00000
    366      -1.7468      0.00000
    367      -1.7456      0.00000
    368      -1.7439      0.00000
    369      -1.1927      0.00000
    370      -0.9101      0.00000
    371      -0.9044      0.00000
    372      -0.8904      0.00000
    373      -0.8901      0.00000
    374      -0.8585      0.00000
    375      -0.7359      0.00000
    376      -0.7150      0.00000
    377      -0.7032      0.00000
    378      -0.6992      0.00000
    379      -0.6892      0.00000
    380      -0.6764      0.00000
    381      -0.6563      0.00000
    382      -0.6459      0.00000
    383      -0.6432      0.00000
    384      -0.6413      0.00000
    385      -0.6386      0.00000
    386      -0.6068      0.00000
    387      -0.5990      0.00000
    388      -0.5880      0.00000
    389      -0.5861      0.00000
    390      -0.5573      0.00000
    391      -0.5471      0.00000
    392      -0.5412      0.00000
    393      -0.5341      0.00000
    394      -0.4664      0.00000
    395      -0.4398      0.00000
    396      -0.4356      0.00000
    397       0.2903      0.00000
    398       0.3535      0.00000
    399       0.3728      0.00000
    400       0.3849      0.00000
    401       0.3887      0.00000
    402       0.6232      0.00000
    403       0.6396      0.00000
    404       0.6591      0.00000
    405       1.3610      0.00000
    406       1.8053      0.00000
    407       2.0569      0.00000
    408       2.0619      0.00000
    409       2.0769      0.00000
    410       2.1217      0.00000
    411       2.1380      0.00000
    412       2.1489      0.00000
    413       2.1948      0.00000
    414       2.2654      0.00000
    415       2.2781      0.00000
    416       2.2977      0.00000
    417       2.3171      0.00000
    418       2.3515      0.00000
    419       2.4259      0.00000
    420       2.5812      0.00000
    421       2.6052      0.00000
    422       2.6142      0.00000
    423       2.6325      0.00000
    424       2.6362      0.00000
    425       2.6659      0.00000
    426       2.6759      0.00000
    427       2.6886      0.00000
    428       2.6893      0.00000
    429       2.6932      0.00000
    430       2.7217      0.00000
    431       2.7436      0.00000
    432       2.8210      0.00000
    433       2.8660      0.00000
    434       2.8682      0.00000
    435       2.8857      0.00000
    436       2.9385      0.00000
    437       2.9463      0.00000
    438       2.9675      0.00000
    439       3.0109      0.00000
    440       3.0743      0.00000
    441       3.1117      0.00000
    442       3.1528      0.00000
    443       3.1739      0.00000
    444       3.2050      0.00000
    445       3.3017      0.00000
    446       3.3562      0.00000
    447       3.3877      0.00000
    448       3.4505      0.00000
    449       3.4603      0.00000
    450       3.5065      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
 -8.199   0.003  -0.034   0.016   0.072  -8.565   0.003  -0.033
  0.003  -8.429  -0.086   0.001  -0.055   0.003  -8.785  -0.083
 -0.034  -0.086  -8.609   0.065  -0.128  -0.033  -0.083  -8.959
  0.016   0.001   0.065  -8.215  -0.102   0.016   0.001   0.063
  0.072  -0.055  -0.128  -0.102  -8.454   0.069  -0.053  -0.123
 -8.565   0.003  -0.033   0.016   0.069  -8.881   0.003  -0.032
  0.003  -8.785  -0.083   0.001  -0.053   0.003  -9.092  -0.080
 -0.033  -0.083  -8.959   0.063  -0.123  -0.032  -0.080  -9.260
  0.016   0.001   0.063  -8.580  -0.099   0.015   0.001   0.061
  0.069  -0.053  -0.123  -0.099  -8.811   0.067  -0.051  -0.118
 -0.006  -0.003   0.023   0.009  -0.037  -0.006  -0.003   0.022
 -0.010  -0.005   0.041   0.016  -0.067  -0.010  -0.005   0.040
  0.011   0.001   0.001  -0.000  -0.000   0.011   0.001   0.001
 -0.000  -0.001   0.001   0.011   0.002   0.000  -0.001   0.001
 -0.003  -0.000  -0.010   0.005   0.018  -0.003   0.000  -0.010
  0.015   0.002   0.001  -0.000  -0.000   0.015   0.002   0.001
 -0.000  -0.001   0.001   0.015   0.002  -0.000  -0.001   0.001
 -0.004  -0.000  -0.013   0.006   0.022  -0.004  -0.000  -0.012
 pseudopotential strength for first ion, spin component:           2
 -8.206  -0.003   0.034   0.014  -0.072  -8.572  -0.003   0.033
 -0.003  -8.431  -0.086  -0.001  -0.055  -0.003  -8.787  -0.083
  0.034  -0.086  -8.612  -0.065  -0.128   0.033  -0.083  -8.962
  0.014  -0.001  -0.065  -8.219   0.102   0.013  -0.001  -0.063
 -0.072  -0.055  -0.128   0.102  -8.457  -0.069  -0.053  -0.123
 -8.572  -0.003   0.033   0.013  -0.069  -8.887  -0.003   0.032
 -0.003  -8.787  -0.083  -0.001  -0.053  -0.003  -9.094  -0.080
  0.033  -0.083  -8.962  -0.063  -0.123   0.032  -0.080  -9.263
  0.013  -0.001  -0.063  -8.584   0.099   0.013  -0.001  -0.061
 -0.069  -0.053  -0.123   0.099  -8.814  -0.067  -0.051  -0.118
  0.006  -0.002   0.023  -0.009  -0.037   0.006  -0.002   0.022
  0.010  -0.004   0.041  -0.016  -0.067   0.010  -0.004   0.039
  0.011  -0.001  -0.001   0.000   0.000   0.011  -0.001  -0.001
  0.000   0.001  -0.001   0.011  -0.002   0.000   0.001  -0.001
  0.003   0.000  -0.010  -0.004   0.018   0.003   0.000  -0.010
  0.016  -0.002  -0.001  -0.000   0.000   0.015  -0.002  -0.001
 -0.000   0.001  -0.001   0.016  -0.002   0.000   0.001  -0.001
  0.004  -0.000  -0.013  -0.006   0.022   0.004   0.000  -0.012
 total augmentation occupancy for first ion, spin component:           1
  4.799   0.000   0.001   0.102   0.001  -2.263  -0.000  -0.001  -0.054  -0.001   0.000  -0.000  -0.063  -0.002  -0.000  -0.019
  0.000   5.678  -0.426  -0.000  -0.205  -0.000  -3.538  -0.618   0.000  -0.354  -0.023   0.009   0.000   0.001   0.004  -0.000
  0.001  -0.426   3.893   0.001   1.087  -0.001  -0.620  -4.443  -0.001  -1.485  -0.931   0.190   0.000  -0.000   0.006  -0.000
  0.102  -0.000   0.001   4.716  -0.000  -0.053   0.000  -0.001  -2.221   0.000  -0.000  -0.000  -0.002  -0.061   0.000   0.001
  0.001  -0.205   1.087  -0.000   2.599  -0.001  -0.350  -1.486   0.000  -2.725   1.624  -0.335   0.000  -0.000  -0.014  -0.000
 -2.263  -0.000  -0.001  -0.053  -0.001   1.743   0.000   0.001   0.036   0.001  -0.000   0.000   0.084   0.000   0.000   0.006
 -0.000  -3.538  -0.620   0.000  -0.350   0.000   3.220   1.320  -0.000   0.726   0.034  -0.011  -0.000  -0.001  -0.005   0.000
 -0.001  -0.618  -4.443  -0.001  -1.486   0.001   1.320   5.925   0.001   1.764   0.921  -0.231  -0.000  -0.000  -0.092   0.000
 -0.054   0.000  -0.001  -2.221   0.000   0.036  -0.000   0.001   1.716  -0.000   0.000  -0.000   0.000   0.084  -0.000  -0.000
 -0.001  -0.354  -1.485   0.000  -2.725   0.001   0.726   1.764  -0.000   3.907  -1.615   0.407  -0.000   0.000   0.164   0.000
  0.000  -0.023  -0.931  -0.000   1.624  -0.000   0.034   0.921   0.000  -1.615   2.586  -0.491   0.000  -0.000   0.168  -0.000
 -0.000   0.009   0.190  -0.000  -0.335   0.000  -0.011  -0.231  -0.000   0.407  -0.491   0.119   0.000   0.000  -0.004   0.000
 -0.063   0.000   0.000  -0.002   0.000   0.084  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.499   0.003  -0.000  -0.084
 -0.002   0.001  -0.000  -0.061  -0.000   0.000  -0.001  -0.000   0.084   0.000  -0.000   0.000   0.003   0.497   0.000  -0.001
 -0.000   0.004   0.006   0.000  -0.014   0.000  -0.005  -0.092  -0.000   0.164   0.168  -0.004  -0.000   0.000   0.119   0.000
 -0.019  -0.000  -0.000   0.001  -0.000   0.006   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.084  -0.001   0.000   0.017
  0.001  -0.000   0.000  -0.020   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
 -0.016  -0.009   0.303  -0.010  -0.590   0.008   0.007  -0.182   0.005   0.360  -0.030  -0.018   0.000   0.000   0.043   0.000
 -0.009  -0.001   0.000  -0.015   0.000   0.003   0.001  -0.000   0.004  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.303   0.000   0.000  -0.527   0.000  -0.139  -0.000  -0.000   0.232  -0.000  -0.000   0.000  -0.006   0.012  -0.000  -0.001
 -0.010  -0.015  -0.527  -0.007   0.866   0.005   0.009   0.323   0.003  -0.525   0.047   0.028   0.000   0.000  -0.065   0.000
 -0.590   0.000   0.000   0.866  -0.001   0.260  -0.000  -0.000  -0.387  -0.000  -0.000  -0.000   0.014  -0.020   0.000   0.002
  0.008   0.003  -0.139   0.005   0.260  -0.003  -0.001   0.080  -0.002  -0.150   0.015   0.008  -0.000  -0.000  -0.018  -0.000
  0.007   0.001  -0.000   0.009  -0.000  -0.001  -0.000   0.000  -0.003   0.000  -0.000   0.000  -0.001  -0.000  -0.000   0.000
 -0.182  -0.000  -0.000   0.323  -0.000   0.080   0.000   0.001  -0.134  -0.000   0.000  -0.000   0.003  -0.007  -0.000   0.000
  0.005   0.004   0.232   0.003  -0.387  -0.002  -0.003  -0.134  -0.001   0.224  -0.023  -0.012  -0.000  -0.000   0.027  -0.000
  0.360  -0.000  -0.000  -0.525  -0.000  -0.150   0.000  -0.000   0.224   0.001   0.000   0.000  -0.008   0.011   0.000  -0.001
 -0.030   0.000  -0.000   0.047  -0.000   0.015  -0.000   0.000  -0.023   0.000   0.000  -0.000   0.002  -0.004   0.000   0.000
 -0.018  -0.000   0.000   0.028  -0.000   0.008   0.000  -0.000  -0.012   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.006   0.000   0.014  -0.000  -0.001   0.003  -0.000  -0.008   0.002  -0.000  -0.000  -0.000  -0.002  -0.000
  0.000   0.000   0.012   0.000  -0.020  -0.000  -0.000  -0.007  -0.000   0.011  -0.004   0.000  -0.000  -0.000   0.002  -0.000
  0.043   0.000  -0.000  -0.065   0.000  -0.018  -0.000  -0.000   0.027   0.000   0.000  -0.000  -0.002   0.002   0.000   0.000
  0.000  -0.000  -0.001   0.000   0.002  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.001   0.001   0.000  -0.003  -0.000  -0.000  -0.001  -0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.003   0.000  -0.000  -0.005   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        0.417   0.525   7.394   8.335
  2        0.417   0.525   7.394   8.335
  3        0.453   0.727   7.224   8.404
  4        0.438   0.528   7.398   8.364
  5        0.417   0.526   7.394   8.336
  6        0.417   0.526   7.395   8.337
  7        0.417   0.525   7.395   8.337
  8        0.417   0.525   7.393   8.335
  9        0.417   0.525   7.393   8.335
 10        0.417   0.525   7.395   8.337
 11        0.417   0.526   7.394   8.337
 12        0.417   0.526   7.393   8.336
 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   0.685
 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   0.685
 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   0.685
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.684
 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        0.632   0.046   0.000   0.678
 38        0.641   0.043   0.000   0.684
 39        0.641   0.043   0.000   0.684
 40        0.642   0.043   0.000   0.685
 41        0.863   1.707   0.000   2.570
 42        0.863   1.706   0.000   2.569
 43        0.863   1.707   0.000   2.570
 44        0.863   1.706   0.000   2.569
 45        0.865   1.710   0.000   2.576
 46        0.865   1.709   0.000   2.574
 47        0.865   1.710   0.000   2.576
 48        0.865   1.709   0.000   2.574
 49        0.863   1.707   0.000   2.571
 50        0.863   1.707   0.000   2.571
 51        0.863   1.706   0.000   2.569
 52        0.863   1.707   0.000   2.570
 53        0.863   1.707   0.000   2.571
 54        0.863   1.707   0.000   2.570
 55        0.863   1.707   0.000   2.571
 56        0.863   1.707   0.000   2.570
 57        0.863   1.706   0.000   2.569
 58        0.863   1.707   0.000   2.570
 59        0.863   1.706   0.000   2.569
 60        0.863   1.707   0.000   2.570
 61        0.863   1.706   0.000   2.569
 62        0.863   1.706   0.000   2.570
 63        0.863   1.707   0.000   2.571
 64        0.863   1.708   0.000   2.571
 65        0.865   1.785   0.000   2.651
 66        0.866   1.786   0.000   2.651
 67        0.866   1.786   0.000   2.651
 68        0.865   1.785   0.000   2.651
 69        0.866   1.786   0.000   2.651
 70        0.865   1.785   0.000   2.650
 71        0.865   1.786   0.000   2.651
 72        0.865   1.785   0.000   2.650
 73        0.866   1.786   0.000   2.652
 74        0.866   1.787   0.000   2.653
 75        0.865   1.785   0.000   2.651
 76        0.866   1.786   0.000   2.651
 77        0.866   1.786   0.000   2.652
 78        0.865   1.785   0.000   2.651
 79        0.866   1.786   0.000   2.652
 80        0.865   1.785   0.000   2.651
 81        0.865   1.785   0.000   2.651
 82        0.866   1.786   0.000   2.651
 83        0.865   1.785   0.000   2.651
 84        0.866   1.786   0.000   2.651
 85        0.865   1.785   0.000   2.651
 86        0.866   1.786   0.000   2.651
 87        0.866   1.786   0.000   2.651
 88        0.866   1.787   0.000   2.653
 89        0.875   1.761   0.000   2.636
 90        0.875   1.762   0.000   2.636
 91        0.875   1.762   0.000   2.636
 92        0.875   1.761   0.000   2.636
 93        0.875   1.762   0.000   2.636
 94        0.875   1.762   0.000   2.637
 95        0.875   1.762   0.000   2.637
 96        0.874   1.761   0.000   2.635
 97        0.875   1.762   0.000   2.636
 98        0.875   1.762   0.000   2.636
 99        0.875   1.762   0.000   2.637
100        0.875   1.761   0.000   2.636
101        0.875   1.762   0.000   2.636
102        0.875   1.762   0.000   2.637
103        0.875   1.762   0.000   2.637
104        0.874   1.761   0.000   2.635
105        0.875   1.761   0.000   2.636
106        0.875   1.761   0.000   2.636
107        0.875   1.761   0.000   2.636
108        0.875   1.762   0.000   2.636
109        0.875   1.761   0.000   2.636
110        0.875   1.762   0.000   2.637
111        0.875   1.762   0.000   2.636
112        0.875   1.762   0.000   2.637
113        0.841   1.806   0.000   2.647
114        1.575   3.549   0.000   5.124
115        1.575   3.549   0.000   5.124
116        1.575   3.549   0.000   5.124
117        1.575   3.549   0.000   5.124
118        1.581   3.530   0.000   5.111
119        1.576   3.553   0.000   5.128
120        1.582   3.530   0.000   5.111
121        1.576   3.553   0.000   5.128
122        1.575   3.549   0.000   5.124
123        1.575   3.549   0.000   5.124
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   5.125
127        1.575   3.549   0.000   5.124
128        1.575   3.550   0.000   5.125
129        1.575   3.549   0.000   5.124
130        1.575   3.549   0.000   5.124
131        1.575   3.549   0.000   5.124
132        1.575   3.549   0.000   5.124
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   3.550   0.000   5.125
137        1.575   3.549   0.000   5.125
138        1.575   3.549   0.000   5.124
139        1.575   3.549   0.000   5.124
140        1.575   3.549   0.000   5.124
141        1.575   3.549   0.000   5.124
142        1.576   3.553   0.000   5.129
143        1.582   3.530   0.000   5.111
144        1.576   3.553   0.000   5.128
145        1.581   3.530   0.000   5.111
146        1.575   3.550   0.000   5.125
147        1.575   3.549   0.000   5.124
148        1.575   3.549   0.000   5.124
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   5.125
153        1.575   3.550   0.000   5.125
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   5.124
157        1.575   3.549   0.000   5.124
158        1.575   3.549   0.000   5.124
159        1.575   3.549   0.000   5.124
160        1.575   3.549   0.000   5.124
161        1.575   3.550   0.000   5.125
162        1.608   3.195   0.000   4.803
------------------------------------------------
tot      163.452 309.257  88.561 561.270
 


 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   0.012   0.873   0.884
  4       -0.004   0.003   0.146   0.145
  5       -0.000  -0.000  -0.005  -0.005
  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  -0.004  -0.004
 11        0.000  -0.000  -0.003  -0.003
 12       -0.000   0.000  -0.005  -0.005
 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        0.001   0.001   0.000   0.002
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.001
 42        0.000   0.000   0.000   0.001
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.001
 45        0.000  -0.001   0.000  -0.001
 46        0.000  -0.001   0.000  -0.000
 47        0.000  -0.001   0.000  -0.001
 48        0.000  -0.001   0.000  -0.000
 49       -0.000  -0.000   0.000  -0.001
 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   0.000
 55       -0.000  -0.001   0.000  -0.001
 56        0.000   0.000   0.000   0.001
 57        0.000   0.000   0.000   0.001
 58       -0.000  -0.000   0.000  -0.001
 59       -0.000  -0.000   0.000  -0.001
 60        0.000   0.000   0.000   0.001
 61       -0.000  -0.000   0.000  -0.001
 62        0.000   0.000   0.000   0.001
 63       -0.000  -0.000   0.000  -0.001
 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   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.001   0.007   0.000   0.008
114       -0.000   0.006   0.000   0.006
115        0.000  -0.007   0.000  -0.006
116       -0.000   0.006   0.000   0.006
117        0.000  -0.006   0.000  -0.006
118        0.001  -0.007   0.000  -0.007
119        0.000  -0.002   0.000  -0.002
120        0.001  -0.008   0.000  -0.007
121        0.000  -0.002   0.000  -0.002
122       -0.000   0.006   0.000   0.006
123        0.000  -0.006   0.000  -0.006
124        0.000  -0.005   0.000  -0.005
125       -0.000   0.005   0.000   0.005
126       -0.000   0.006   0.000   0.006
127        0.000  -0.006   0.000  -0.006
128        0.000  -0.007   0.000  -0.007
129       -0.000   0.007   0.000   0.007
130       -0.000   0.007   0.000   0.006
131        0.000  -0.007   0.000  -0.006
132        0.000  -0.007   0.000  -0.007
133       -0.000   0.007   0.000   0.006
134        0.000  -0.007   0.000  -0.006
135       -0.000   0.007   0.000   0.006
136       -0.000   0.006   0.000   0.006
137        0.000  -0.006   0.000  -0.006
138        0.000  -0.006   0.000  -0.006
139       -0.000   0.006   0.000   0.006
140        0.000  -0.007   0.000  -0.006
141       -0.000   0.006   0.000   0.006
142        0.000  -0.002   0.000  -0.002
143        0.001  -0.008   0.000  -0.007
144        0.000  -0.002   0.000  -0.002
145        0.001  -0.007   0.000  -0.007
146       -0.000   0.007   0.000   0.007
147        0.000  -0.007   0.000  -0.007
148        0.000  -0.007   0.000  -0.006
149       -0.000   0.007   0.000   0.006
150       -0.000   0.006   0.000   0.006
151        0.000  -0.006   0.000  -0.006
152        0.000  -0.006   0.000  -0.006
153       -0.000   0.006   0.000   0.006
154       -0.000   0.005   0.000   0.005
155        0.000  -0.005   0.000  -0.005
156        0.000  -0.007   0.000  -0.006
157       -0.000   0.007   0.000   0.006
158        0.000  -0.007   0.000  -0.007
159       -0.000   0.007   0.000   0.006
160       -0.000   0.006   0.000   0.006
161        0.000  -0.006   0.000  -0.006
162        0.009   0.818   0.000   0.827
------------------------------------------------
tot        0.010   0.793   0.979   1.783
 
    FORLOC:  cpu time    0.1624: real time    0.1624
    FORNL :  cpu time    6.1634: real time    6.1664
    STRESS:  cpu time    7.4340: real time    7.4375
    FORCOR:  cpu time    0.9288: real time    0.9302
    OFIELD:  cpu time    0.0010: real time    0.0011

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

         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)   -9.66730

 E6    (eV) :    -6.6643
 E8    (eV) :    -3.0030
 % E8        : 31.06
    FORVDW:  cpu time    1.3909: real time    1.4894

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   527.52529   527.52529   527.52529
  Ewald   10125.12612 11433.54777  9948.45011    -9.70471   175.33815    -0.26985
  Hartree 22838.33096 24014.66911 22552.00902    -8.20504   272.15475     1.07273
  E(xc)   -3199.79502 -3199.47387 -3199.30720     0.00846    -0.31317     0.00347
  Local  -43058.66291-45541.50134-42589.48474    18.58565  -451.22718    -0.36438
  n-local -1578.31665 -1576.28088 -1573.70684     0.06694    -3.35595     0.05594
  augment  2171.61746  2169.79112  2166.43529    -0.52230     3.62630    -0.37823
  Kinetic 12179.81482 12178.70902 12174.13545    -0.27163     3.15479    -0.10997
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.52145    -5.60377    -5.46073     0.00096     0.04234     0.00062
  -------------------------------------------------------------------------------------
  Total       0.11862     1.38245     0.59565    -0.04167    -0.57997     0.01032
  in kB       0.04250     0.49536     0.21344    -0.01493    -0.20782     0.00370
  external pressure =        0.25 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
 -----------------------------------------------------------------------------------------------
   0.653E+03 0.368E+01 -.314E+01   -.652E+03 -.367E+01 0.314E+01   -.191E+01 -.541E-02 0.472E-02
   -.653E+03 0.355E+01 -.309E+01   0.652E+03 -.354E+01 0.309E+01   0.191E+01 -.539E-02 0.438E-02
   0.309E-01 0.191E+03 -.331E+03   -.297E-01 -.193E+03 0.333E+03   -.797E-03 0.187E+01 -.275E+01
   -.161E-01 -.401E+03 0.548E+03   0.172E-01 0.400E+03 -.547E+03   -.194E-03 0.706E+00 -.100E+01
   0.293E+03 -.162E+03 -.529E+03   -.292E+03 0.162E+03 0.528E+03   -.940E+00 0.539E+00 0.156E+01
   -.344E+03 0.201E+03 0.544E+03   0.343E+03 -.201E+03 -.542E+03   0.966E+00 -.567E+00 -.156E+01
   0.328E+03 -.572E+03 -.353E+01   -.327E+03 0.570E+03 0.352E+01   -.963E+00 0.167E+01 0.120E-01
   -.324E+03 0.561E+03 -.678E+01   0.323E+03 -.560E+03 0.677E+01   0.946E+00 -.165E+01 0.145E-01
   0.324E+03 0.561E+03 -.672E+01   -.323E+03 -.560E+03 0.671E+01   -.943E+00 -.164E+01 0.156E-01
   -.328E+03 -.572E+03 -.343E+01   0.327E+03 0.570E+03 0.342E+01   0.962E+00 0.166E+01 0.118E-01
   0.344E+03 0.202E+03 0.543E+03   -.343E+03 -.201E+03 -.542E+03   -.965E+00 -.567E+00 -.156E+01
   -.293E+03 -.163E+03 -.529E+03   0.293E+03 0.163E+03 0.528E+03   0.931E+00 0.529E+00 0.155E+01
   0.727E+02 -.313E+02 -.348E+02   -.780E+02 0.322E+02 0.377E+02   0.521E+01 -.864E+00 -.289E+01
   -.746E+02 0.334E+02 0.352E+02   0.798E+02 -.342E+02 -.381E+02   -.521E+01 0.870E+00 0.288E+01
   -.740E+02 -.430E+02 -.191E+02   0.792E+02 0.461E+02 0.189E+02   -.521E+01 -.301E+01 0.152E+00
   0.737E+02 0.429E+02 0.184E+02   -.789E+02 -.459E+02 -.182E+02   0.521E+01 0.301E+01 -.151E+00
   -.957E+01 -.629E+01 0.882E+02   0.114E+02 0.738E+01 -.938E+02   -.186E+01 -.109E+01 0.562E+01
   -.163E+01 0.433E+01 -.793E+02   -.239E+00 -.541E+01 0.850E+02   0.187E+01 0.108E+01 -.564E+01
   0.565E+01 0.752E+02 -.360E+02   -.752E+01 -.802E+02 0.389E+02   0.187E+01 0.496E+01 -.290E+01
   -.885E+01 -.817E+02 0.365E+02   0.107E+02 0.867E+02 -.394E+02   -.187E+01 -.493E+01 0.289E+01
   0.645E+02 -.481E+02 -.348E+02   -.678E+02 0.522E+02 0.377E+02   0.334E+01 -.409E+01 -.289E+01
   -.662E+02 0.486E+02 0.356E+02   0.695E+02 -.527E+02 -.385E+02   -.335E+01 0.408E+01 0.290E+01
   0.740E+02 -.430E+02 -.191E+02   -.792E+02 0.460E+02 0.190E+02   0.521E+01 -.301E+01 0.152E+00
   -.737E+02 0.429E+02 0.184E+02   0.789E+02 -.459E+02 -.183E+02   -.521E+01 0.301E+01 -.151E+00
   -.644E+02 -.481E+02 -.348E+02   0.678E+02 0.522E+02 0.377E+02   -.334E+01 -.409E+01 -.289E+01
   0.660E+02 0.487E+02 0.356E+02   -.694E+02 -.528E+02 -.385E+02   0.334E+01 0.408E+01 0.291E+01
   -.565E+01 0.752E+02 -.360E+02   0.753E+01 -.802E+02 0.389E+02   -.187E+01 0.496E+01 -.290E+01
   0.874E+01 -.818E+02 0.365E+02   -.106E+02 0.867E+02 -.394E+02   0.186E+01 -.494E+01 0.289E+01
   0.582E-03 0.113E+02 0.873E+02   -.802E-03 -.135E+02 -.929E+02   0.349E-04 0.215E+01 0.562E+01
   0.306E-01 -.440E+01 -.837E+02   -.306E-01 0.660E+01 0.893E+02   -.112E-03 -.220E+01 -.561E+01
   -.728E+02 -.313E+02 -.348E+02   0.780E+02 0.322E+02 0.377E+02   -.521E+01 -.865E+00 -.289E+01
   0.746E+02 0.333E+02 0.353E+02   -.798E+02 -.342E+02 -.381E+02   0.521E+01 0.871E+00 0.288E+01
   0.420E-02 0.847E+02 -.195E+02   -.446E-02 -.907E+02 0.193E+02   0.479E-03 0.602E+01 0.172E+00
   -.411E-02 -.858E+02 0.188E+02   0.447E-02 0.918E+02 -.186E+02   -.680E-03 -.602E+01 -.156E+00
   0.957E+01 -.628E+01 0.882E+02   -.114E+02 0.737E+01 -.938E+02   0.186E+01 -.109E+01 0.562E+01
   0.213E+01 0.414E+01 -.798E+02   -.295E+00 -.521E+01 0.855E+02   -.184E+01 0.107E+01 -.566E+01
   -.336E+00 -.373E+01 -.675E+02   0.361E+00 0.908E+01 0.691E+02   -.203E-01 -.539E+01 -.163E+01
   0.114E+02 0.344E+02 -.899E+02   -.129E+02 -.376E+02 0.942E+02   0.152E+01 0.314E+01 -.424E+01
   -.340E+02 0.187E+02 -.328E+02   0.391E+02 -.202E+02 0.312E+02   -.503E+01 0.145E+01 0.164E+01
   0.234E+02 0.172E+02 -.218E+01   -.269E+02 -.179E+02 -.193E+01   0.355E+01 0.656E+00 0.411E+01
   -.206E-01 -.247E+02 0.216E+03   0.209E-01 0.233E+02 -.221E+03   0.145E-03 0.132E+01 0.550E+01
   -.117E-01 0.292E+02 -.216E+03   0.123E-01 -.279E+02 0.221E+03   -.878E-04 -.133E+01 -.550E+01
   -.466E-01 0.197E+03 -.984E+02   0.479E-01 -.203E+03 0.990E+02   -.318E-03 0.562E+01 -.589E+00
   0.366E-01 -.196E+03 0.964E+02   -.368E-01 0.201E+03 -.970E+02   0.510E-03 -.563E+01 0.581E+00
   0.201E+03 -.111E+03 -.454E+02   -.205E+03 0.115E+03 0.478E+02   0.377E+01 -.357E+01 -.239E+01
   -.206E+03 0.655E+02 0.923E+02   0.210E+03 -.689E+02 -.949E+02   -.375E+01 0.347E+01 0.257E+01
   -.201E+03 -.111E+03 -.453E+02   0.205E+03 0.115E+03 0.477E+02   -.377E+01 -.357E+01 -.239E+01
   0.206E+03 0.653E+02 0.921E+02   -.210E+03 -.688E+02 -.947E+02   0.376E+01 0.346E+01 0.256E+01
   0.197E+02 0.212E+03 -.594E+02   -.186E+02 -.217E+03 0.619E+02   -.112E+01 0.493E+01 -.245E+01
   -.401E+02 -.203E+03 0.727E+02   0.390E+02 0.208E+03 -.751E+02   0.114E+01 -.494E+01 0.246E+01
   -.170E+03 -.101E+03 -.989E+02   0.175E+03 0.104E+03 0.995E+02   -.487E+01 -.281E+01 -.580E+00
   0.172E+03 0.974E+02 0.966E+02   -.176E+03 -.100E+03 -.972E+02   0.487E+01 0.281E+01 0.580E+00
   -.265E+02 0.723E+01 0.214E+03   0.253E+02 -.658E+01 -.220E+03   0.114E+01 -.667E+00 0.547E+01
   0.247E+02 -.147E+02 -.214E+03   -.236E+02 0.141E+02 0.220E+03   -.114E+01 0.673E+00 -.545E+01
   0.266E+02 0.734E+01 0.214E+03   -.255E+02 -.669E+01 -.220E+03   -.113E+01 -.662E+00 0.547E+01
   -.250E+02 -.148E+02 -.214E+03   0.238E+02 0.142E+02 0.220E+03   0.113E+01 0.669E+00 -.546E+01
   -.177E+03 -.121E+03 -.598E+02   0.182E+03 0.122E+03 0.623E+02   -.487E+01 -.148E+01 -.247E+01
   0.163E+03 0.137E+03 0.692E+02   -.168E+03 -.138E+03 -.717E+02   0.488E+01 0.148E+01 0.246E+01
   0.177E+03 -.121E+03 -.599E+02   -.182E+03 0.122E+03 0.624E+02   0.487E+01 -.147E+01 -.247E+01
   -.163E+03 0.136E+03 0.692E+02   0.168E+03 -.138E+03 -.717E+02   -.488E+01 0.147E+01 0.246E+01
   0.171E+03 -.101E+03 -.988E+02   -.175E+03 0.104E+03 0.993E+02   0.487E+01 -.281E+01 -.570E+00
   -.172E+03 0.974E+02 0.965E+02   0.176E+03 -.100E+03 -.970E+02   -.487E+01 0.282E+01 0.572E+00
   -.196E+02 0.212E+03 -.596E+02   0.185E+02 -.217E+03 0.620E+02   0.113E+01 0.492E+01 -.245E+01
   0.403E+02 -.203E+03 0.726E+02   -.392E+02 0.208E+03 -.750E+02   -.113E+01 -.493E+01 0.245E+01
   -.515E-01 -.831E+02 0.469E+02   0.525E-01 0.830E+02 -.477E+02   -.188E-03 0.559E-01 0.807E+00
   0.803E-02 0.905E+02 -.435E+02   -.800E-02 -.904E+02 0.443E+02   0.619E-03 -.627E-01 -.813E+00
   -.351E-01 0.169E+02 -.976E+02   0.349E-01 -.176E+02 0.978E+02   -.294E-03 0.779E+00 -.218E+00
   0.303E-01 -.170E+02 0.959E+02   -.297E-01 0.178E+02 -.961E+02   0.484E-03 -.782E+00 0.218E+00
   0.952E+02 0.185E+02 0.289E+02   -.960E+02 -.179E+02 -.285E+02   0.751E+00 -.543E+00 -.402E+00
   -.103E+03 -.432E+02 0.226E+00   0.104E+03 0.427E+02 -.599E+00   -.738E+00 0.560E+00 0.379E+00
   -.952E+02 0.184E+02 0.290E+02   0.960E+02 -.179E+02 -.286E+02   -.750E+00 -.544E+00 -.402E+00
   0.103E+03 -.433E+02 -.368E-02   -.104E+03 0.428E+02 -.369E+00   0.739E+00 0.557E+00 0.380E+00
   0.735E+02 0.586E+02 0.245E+02   -.735E+02 -.593E+02 -.242E+02   -.158E-01 0.704E+00 -.301E+00
   -.896E+02 -.585E+02 -.780E+01   0.895E+02 0.592E+02 0.753E+01   0.487E-01 -.730E+00 0.284E+00
   -.155E+02 -.111E+02 -.978E+02   0.162E+02 0.115E+02 0.980E+02   -.681E+00 -.386E+00 -.213E+00
   0.159E+02 0.864E+01 0.964E+02   -.166E+02 -.903E+01 -.966E+02   0.672E+00 0.396E+00 0.221E+00
   -.780E+02 0.353E+02 0.466E+02   0.780E+02 -.353E+02 -.474E+02   0.404E-01 -.924E-02 0.779E+00
   0.785E+02 -.449E+02 -.398E+02   -.785E+02 0.449E+02 0.406E+02   -.189E-01 0.423E-01 -.763E+00
   0.781E+02 0.354E+02 0.466E+02   -.781E+02 -.354E+02 -.474E+02   -.403E-01 -.987E-02 0.782E+00
   -.788E+02 -.450E+02 -.399E+02   0.788E+02 0.450E+02 0.407E+02   0.227E-01 0.430E-01 -.769E+00
   -.185E+02 -.912E+02 0.234E+02   0.192E+02 0.916E+02 -.231E+02   -.675E+00 -.334E+00 -.303E+00
   0.123E+02 0.105E+03 -.142E+02   -.130E+02 -.106E+03 0.139E+02   0.695E+00 0.328E+00 0.291E+00
   0.185E+02 -.911E+02 0.234E+02   -.191E+02 0.915E+02 -.231E+02   0.672E+00 -.335E+00 -.303E+00
   -.123E+02 0.105E+03 -.142E+02   0.130E+02 -.106E+03 0.139E+02   -.692E+00 0.330E+00 0.289E+00
   0.155E+02 -.112E+02 -.978E+02   -.162E+02 0.116E+02 0.980E+02   0.683E+00 -.386E+00 -.214E+00
   -.160E+02 0.868E+01 0.964E+02   0.166E+02 -.907E+01 -.966E+02   -.674E+00 0.398E+00 0.223E+00
   -.735E+02 0.585E+02 0.245E+02   0.734E+02 -.592E+02 -.242E+02   0.152E-01 0.703E+00 -.301E+00
   0.899E+02 -.585E+02 -.802E+01   -.899E+02 0.593E+02 0.775E+01   -.376E-01 -.725E+00 0.280E+00
   0.118E+03 -.105E+03 -.378E+02   -.120E+03 0.106E+03 0.391E+02   0.232E+01 -.346E+00 -.130E+01
   -.123E+03 0.114E+03 0.426E+02   0.125E+03 -.115E+03 -.438E+02   -.231E+01 0.339E+00 0.129E+01
   -.121E+03 -.713E+02 -.904E+02   0.123E+03 0.726E+02 0.903E+02   -.231E+01 -.133E+01 0.114E+00
   0.120E+03 0.702E+02 0.887E+02   -.122E+03 -.715E+02 -.886E+02   0.232E+01 0.134E+01 -.114E+00
   0.337E+02 0.128E+02 0.166E+03   -.329E+02 -.123E+02 -.168E+03   -.830E+00 -.556E+00 0.247E+01
   -.570E+02 -.223E+02 -.137E+03   0.561E+02 0.217E+02 0.139E+03   0.894E+00 0.578E+00 -.266E+01
   -.413E+02 0.144E+03 -.378E+02   0.404E+02 -.146E+03 0.392E+02   0.897E+00 0.230E+01 -.142E+01
   0.383E+02 -.164E+03 0.495E+02   -.375E+02 0.167E+03 -.508E+02   -.836E+00 -.214E+01 0.133E+01
   0.155E+03 -.536E+02 -.376E+02   -.156E+03 0.554E+02 0.389E+02   0.145E+01 -.184E+01 -.131E+01
   -.162E+03 0.516E+02 0.461E+02   0.163E+03 -.534E+02 -.474E+02   -.146E+01 0.185E+01 0.131E+01
   0.121E+03 -.712E+02 -.905E+02   -.123E+03 0.726E+02 0.904E+02   0.231E+01 -.133E+01 0.114E+00
   -.120E+03 0.702E+02 0.887E+02   0.122E+03 -.715E+02 -.886E+02   -.232E+01 0.134E+01 -.114E+00
   -.154E+03 -.537E+02 -.376E+02   0.156E+03 0.555E+02 0.389E+02   -.145E+01 -.184E+01 -.131E+01
   0.161E+03 0.518E+02 0.462E+02   -.163E+03 -.536E+02 -.475E+02   0.146E+01 0.185E+01 0.131E+01
   0.414E+02 0.144E+03 -.378E+02   -.405E+02 -.146E+03 0.392E+02   -.898E+00 0.230E+01 -.142E+01
   -.385E+02 -.165E+03 0.494E+02   0.377E+02 0.167E+03 -.507E+02   0.834E+00 -.214E+01 0.133E+01
   -.147E-01 -.353E+02 0.162E+03   0.144E-01 0.343E+02 -.164E+03   -.707E-03 0.998E+00 0.247E+01
   0.624E-01 0.537E+02 -.150E+03   -.626E-01 -.527E+02 0.152E+03   0.497E-03 -.105E+01 -.254E+01
   -.118E+03 -.105E+03 -.378E+02   0.120E+03 0.105E+03 0.391E+02   -.232E+01 -.345E+00 -.130E+01
   0.123E+03 0.114E+03 0.426E+02   -.125E+03 -.115E+03 -.438E+02   0.231E+01 0.339E+00 0.129E+01
   0.123E-01 0.137E+03 -.911E+02   -.141E-01 -.139E+03 0.910E+02   0.123E-03 0.269E+01 0.124E+00
   -.917E-02 -.140E+03 0.895E+02   0.100E-01 0.143E+03 -.894E+02   -.247E-03 -.266E+01 -.117E+00
   -.337E+02 0.128E+02 0.166E+03   0.328E+02 -.122E+02 -.168E+03   0.828E+00 -.557E+00 0.247E+01
   0.579E+02 -.227E+02 -.137E+03   -.570E+02 0.222E+02 0.140E+03   -.877E+00 0.571E+00 -.265E+01
   0.459E+00 0.650E+02 -.191E+03   -.418E+00 -.641E+02 0.192E+03   -.432E-01 -.962E+00 -.321E+00
   0.448E+03 -.424E+02 0.229E+03   -.491E+03 0.445E+02 -.223E+03   0.437E+02 -.210E+01 -.558E+01
   -.450E+03 0.488E+02 -.231E+03   0.494E+03 -.510E+02 0.226E+03   -.437E+02 0.213E+01 0.559E+01
   0.449E+03 -.202E+03 0.118E+03   -.493E+03 0.196E+03 -.118E+03   0.437E+02 0.598E+01 0.146E+00
   -.450E+03 0.206E+03 -.122E+03   0.493E+03 -.200E+03 0.122E+03   -.437E+02 -.597E+01 -.108E+00
   -.264E+03 0.287E+03 -.226E+03   0.262E+03 -.310E+03 0.266E+03   0.202E+01 0.232E+02 -.397E+02
   0.219E+03 -.364E+03 0.331E+03   -.215E+03 0.385E+03 -.370E+03   -.390E+01 -.210E+02 0.392E+02
   -.252E+03 0.101E+03 -.389E+03   0.250E+03 -.131E+03 0.424E+03   0.200E+01 0.296E+02 -.353E+02
   0.222E+03 -.202E+03 0.454E+03   -.218E+03 0.232E+03 -.487E+03   -.391E+01 -.298E+02 0.329E+02
   0.255E+03 0.107E+03 -.425E+03   -.278E+03 -.890E+02 0.458E+03   0.237E+02 -.176E+02 -.329E+02
   -.280E+03 -.889E+02 0.436E+03   0.304E+03 0.714E+02 -.468E+03   -.238E+02 0.176E+02 0.328E+02
   0.472E+02 -.495E+03 -.122E+03   -.742E+02 0.530E+03 0.122E+03   0.270E+02 -.349E+02 -.164E+00
   -.451E+02 0.490E+03 0.117E+03   0.722E+02 -.525E+03 -.117E+03   -.271E+02 0.349E+02 0.210E+00
   -.267E+03 -.372E+03 0.228E+03   0.290E+03 0.409E+03 -.223E+03   -.238E+02 -.368E+02 -.564E+01
   0.266E+03 0.366E+03 -.231E+03   -.290E+03 -.403E+03 0.225E+03   0.238E+02 0.368E+02 0.564E+01
   0.184E+03 -.416E+03 -.230E+03   -.204E+03 0.455E+03 0.224E+03   0.200E+02 -.389E+02 0.557E+01
   -.178E+03 0.402E+03 0.225E+03   0.198E+03 -.441E+03 -.220E+03   -.201E+02 0.390E+02 -.544E+01
   0.383E+03 0.470E+02 -.299E+03   -.400E+03 -.334E+02 0.338E+03   0.168E+02 -.135E+02 -.386E+02
   -.411E+03 -.119E+02 0.314E+03   0.427E+03 -.160E+01 -.352E+03   -.167E+02 0.135E+02 0.385E+02
   0.564E+02 0.288E+03 0.433E+03   -.834E+02 -.300E+03 -.466E+03   0.270E+02 0.119E+02 0.328E+02
   -.315E+02 -.269E+03 -.425E+03   0.586E+02 0.281E+03 0.458E+03   -.271E+02 -.119E+02 -.328E+02
   -.403E+03 -.289E+03 0.119E+03   0.420E+03 0.330E+03 -.119E+03   -.167E+02 -.408E+02 0.141E+00
   0.401E+03 0.283E+03 -.125E+03   -.418E+03 -.324E+03 0.125E+03   0.167E+02 0.409E+02 -.141E+00
   0.191E+03 0.362E+03 0.314E+03   -.211E+03 -.369E+03 -.353E+03   0.200E+02 0.780E+01 0.385E+02
   -.146E+03 -.340E+03 -.294E+03   0.166E+03 0.348E+03 0.333E+03   -.201E+02 -.791E+01 -.386E+02
   0.450E+03 0.206E+03 -.122E+03   -.493E+03 -.200E+03 0.122E+03   0.437E+02 -.597E+01 -.113E+00
   -.449E+03 -.203E+03 0.118E+03   0.493E+03 0.197E+03 -.118E+03   -.437E+02 0.597E+01 0.146E+00
   0.450E+03 0.489E+02 -.231E+03   -.494E+03 -.510E+02 0.226E+03   0.437E+02 0.213E+01 0.559E+01
   -.448E+03 -.425E+02 0.229E+03   0.491E+03 0.446E+02 -.223E+03   -.437E+02 -.211E+01 -.557E+01
   -.222E+03 -.203E+03 0.454E+03   0.218E+03 0.232E+03 -.487E+03   0.386E+01 -.299E+02 0.329E+02
   0.252E+03 0.101E+03 -.389E+03   -.250E+03 -.131E+03 0.424E+03   -.204E+01 0.296E+02 -.353E+02
   -.219E+03 -.364E+03 0.331E+03   0.215E+03 0.385E+03 -.370E+03   0.393E+01 -.210E+02 0.392E+02
   0.264E+03 0.287E+03 -.227E+03   -.262E+03 -.310E+03 0.267E+03   -.200E+01 0.232E+02 -.397E+02
   0.267E+03 -.372E+03 0.228E+03   -.290E+03 0.409E+03 -.223E+03   0.237E+02 -.368E+02 -.565E+01
   -.266E+03 0.366E+03 -.231E+03   0.290E+03 -.403E+03 0.225E+03   -.237E+02 0.368E+02 0.565E+01
   0.313E+02 -.269E+03 -.425E+03   -.584E+02 0.281E+03 0.458E+03   0.271E+02 -.119E+02 -.328E+02
   -.565E+02 0.288E+03 0.433E+03   0.835E+02 -.300E+03 -.466E+03   -.270E+02 0.118E+02 0.328E+02
   -.255E+03 0.106E+03 -.425E+03   0.279E+03 -.888E+02 0.458E+03   -.238E+02 -.176E+02 -.328E+02
   0.280E+03 -.887E+02 0.436E+03   -.304E+03 0.712E+02 -.468E+03   0.238E+02 0.176E+02 0.328E+02
   0.145E+03 -.340E+03 -.293E+03   -.165E+03 0.347E+03 0.332E+03   0.201E+02 -.785E+01 -.386E+02
   -.191E+03 0.361E+03 0.315E+03   0.211E+03 -.369E+03 -.353E+03   -.200E+02 0.778E+01 0.385E+02
   0.403E+03 -.289E+03 0.119E+03   -.420E+03 0.330E+03 -.119E+03   0.167E+02 -.408E+02 0.818E-01
   -.401E+03 0.283E+03 -.125E+03   0.418E+03 -.324E+03 0.125E+03   -.167E+02 0.409E+02 -.738E-01
   0.450E+02 0.490E+03 0.117E+03   -.721E+02 -.525E+03 -.118E+03   0.271E+02 0.349E+02 0.276E+00
   -.471E+02 -.495E+03 -.122E+03   0.741E+02 0.530E+03 0.122E+03   -.270E+02 -.349E+02 -.234E+00
   -.383E+03 0.462E+02 -.299E+03   0.400E+03 -.327E+02 0.338E+03   -.168E+02 -.135E+02 -.386E+02
   0.411E+03 -.118E+02 0.314E+03   -.427E+03 -.172E+01 -.352E+03   0.167E+02 0.135E+02 0.385E+02
   0.178E+03 0.402E+03 0.225E+03   -.198E+03 -.441E+03 -.220E+03   0.201E+02 0.391E+02 -.543E+01
   -.184E+03 -.416E+03 -.230E+03   0.204E+03 0.455E+03 0.224E+03   -.200E+02 -.390E+02 0.556E+01
   0.252E+00 0.347E+03 -.600E+03   -.259E+00 -.358E+03 0.617E+03   0.684E-02 0.109E+02 -.173E+02
 -----------------------------------------------------------------------------------------------
   0.152E+00 -.164E+02 0.274E+02   0.335E-12 -.682E-12 0.227E-12   -.152E+00 0.164E+02 -.274E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.63495     10.68195      7.55159        -0.001205     -0.000220     -0.000085
     10.34709     10.68219      7.55155         0.000571     -0.000638     -0.000140
     18.49030     15.31778      1.01288         0.000376      0.004943     -0.009551
     18.49074      5.94843     14.25359         0.000861      0.002514     -0.005835
     22.56164      8.33811      0.89866        -0.000320     -0.001168     -0.000161
     14.41907     13.03652     14.19917        -0.000629     -0.000598      0.000064
     22.56102      3.63235      7.54983         0.000268      0.000890     -0.000829
     14.41719     17.73813      7.54665        -0.000856      0.001123      0.000512
     22.56422     17.73819      7.54631         0.000727      0.000598      0.000552
     14.42170      3.63241      7.54955        -0.000243      0.001122     -0.001457
     22.56259     13.03636     14.19878        -0.000016     -0.000880     -0.000486
     14.42047      8.33877      0.89786         0.000181     -0.002001      0.000369
      7.08970      9.73398      3.54562        -0.004845      0.000579      0.002583
     29.89204     11.63267     11.55755         0.004682      0.000452     -0.001869
     11.40103      6.58853      7.99060         0.004941      0.004175     -0.000193
     25.58086     14.77556      7.11032        -0.004940     -0.001725      0.000394
      6.51503      3.78057      0.02363         0.004712     -0.000635     -0.006590
     30.46484     17.58879     15.07375        -0.004910     -0.001226      0.008313
     11.97852      1.29152      3.54551        -0.003917     -0.004250      0.002257
     25.01501     20.08238     11.55576         0.004935      0.007131      0.001682
      4.35874      5.02591      3.54252        -0.003173      0.002229     -0.000571
     32.61699     16.35136     11.54861         0.000523     -0.001063     -0.000822
      7.09024      6.58834      7.99056        -0.004474      0.004319     -0.000176
     29.89187     14.77569      7.11061         0.004743     -0.002093      0.000900
     14.13223      5.02586      3.54243         0.003173      0.002009     -0.000785
     22.85652     16.35099     11.54707        -0.001144     -0.000601     -0.000420
      6.51280      1.29170      3.54587         0.003957     -0.004223      0.002820
     30.45850     20.08289     11.55583        -0.005605      0.007775      0.000891
      9.24523      8.48749      0.02655        -0.000182     -0.002625     -0.005062
     27.73668     12.89756     15.07064        -0.000083      0.006043      0.005432
     11.40087      9.73374      3.54559         0.004961      0.000572      0.002864
     25.58156     11.63281     11.55730        -0.004939      0.000564     -0.002036
      9.24570      2.85508      7.98282         0.000228     -0.004024     -0.001053
     27.73639     18.50872      7.11076        -0.000321      0.007065     -0.001232
     11.97623      3.78056      0.02327        -0.004546     -0.000723     -0.006639
     24.99729     17.59257     15.07747         0.004775     -0.001694      0.008317
     18.51028     12.21248      1.87915         0.004382     -0.026373     -0.007677
     18.20266     10.52978      2.40669         0.001635     -0.025183     -0.009902
     19.51018     10.87094      1.23247         0.003103     -0.027984     -0.007105
     17.79615     11.02961      0.73814         0.002353     -0.025507     -0.009322
      9.24519     10.20823      5.11163         0.000505     -0.004359     -0.009367
     27.73686     11.15629      9.99188         0.000546     -0.002817      0.001498
      9.24551      8.22348      7.91840         0.000931     -0.011059     -0.002005
     27.73647     13.14093      7.18532         0.000286      0.002843     -0.004690
      7.51909      1.47828      1.04656        -0.006866      0.008644      0.001740
     29.45894     19.88542     14.07237         0.004319     -0.002281     -0.004563
     10.97205      1.47797      1.04606         0.006142      0.007781      0.002614
     26.01128     19.88631     14.07323        -0.002525      0.000037     -0.004205
      5.02609      5.79825      1.03784         0.001509     -0.001829      0.000623
     31.95356     15.57427     14.05665         0.000260     -0.001795      0.005495
      6.75164      3.90556      7.91322         0.003986     -0.001476      0.003104
     30.22921     17.46077      7.18320        -0.005500     -0.001072     -0.001873
     13.46722      2.91992      5.10906        -0.004667     -0.008514     -0.001540
     23.52324     18.45539      9.98758         0.003467      0.001755      0.007687
      5.02419      2.92022      5.10953         0.004700     -0.008889     -0.001070
     31.94953     18.45505      9.98789        -0.002381      0.001697      0.007161
      6.75143      8.77031      1.03899         0.004684      0.000154     -0.000717
     30.22974     12.60368     14.06055        -0.000977     -0.002019      0.000414
     11.73907      8.77063      1.03860        -0.004528      0.000662      0.000406
     25.24360     12.60359     14.06039         0.001699     -0.002934     -0.000122
     11.73972      3.90562      7.91369        -0.002914     -0.001145      0.003375
     25.24352     17.46080      7.18219         0.004163     -0.001790     -0.000667
     13.46567      5.79812      1.03738        -0.001361     -0.001564      0.002411
     23.51637     15.57486     14.05633         0.002742     -0.001148      0.007285
      9.24527      9.80709      3.68283         0.000825     -0.005321     -0.008236
     27.73679     11.55925     11.42001         0.000653      0.005443      0.002957
      9.24566      6.74259      8.01590        -0.000564     -0.001873     -0.005727
     27.73633     14.62187      7.08682         0.001036      0.003766      0.003222
      6.58171      2.42299      1.70537         0.002957     -0.002787     -0.001017
     30.39352     18.94877     13.39665         0.001184     -0.004128      0.000370
     11.90934      2.42287      1.70491        -0.001987     -0.002258      0.000695
     25.07620     18.94985     13.39776        -0.002085     -0.003705      0.001045
      5.37172      4.51797      1.70274         0.004164     -0.001453      0.000243
     31.60579     16.85359     13.39137        -0.004375      0.003227      0.005922
      8.03475      4.64514      8.01204         0.002637     -0.003488     -0.003324
     28.94727     16.71937      7.08569        -0.003301     -0.001912      0.005447
     13.12105      3.12104      3.68040        -0.003076      0.004884     -0.000745
     23.87035     18.25485     11.41652         0.007254      0.001612      0.004589
      5.36994      3.12109      3.68081         0.004781      0.004526     -0.001838
     31.60223     18.25476     11.41681        -0.007217     -0.001653      0.004567
      8.03404      9.10781      1.70541         0.006589     -0.001921     -0.000978
     28.94728     12.26502     13.39537        -0.000347      0.005614      0.000332
     10.45649      9.10777      1.70534        -0.007172     -0.001535     -0.001400
     26.52610     12.26505     13.39526         0.002477      0.005466      0.000035
     10.45670      4.64517      8.01213        -0.003119     -0.001498     -0.002721
     26.52533     16.71936      7.08523         0.005398     -0.001564      0.005113
     13.11946      4.51804      1.70244        -0.004618     -0.003320      0.000149
     23.86346     16.85469     13.39166         0.007461      0.006014      0.006443
      8.03185      9.57687      3.02418         0.007788     -0.005366     -0.006386
     28.94982     11.79123     12.07839        -0.005038      0.005468      0.005258
     10.45885      6.04474      8.01683        -0.008459     -0.004922     -0.002945
     26.52295     15.31963      7.08401         0.007169      0.006481     -0.000060
      6.17874      3.58577      1.04011         0.001449     -0.004815      0.014852
     30.80004     17.78380     14.05711         0.000099      0.002626     -0.010755
     12.31442      2.18549      3.02366         0.003562      0.009903     -0.006498
     24.67700     19.18916     12.07762         0.003321     -0.009876      0.006431
      4.96401      4.28663      3.02145         0.008753     -0.005094     -0.004257
     32.01090     17.08781     12.07275        -0.013238      0.011771      0.012305
      8.03250      6.04468      8.01684         0.008299     -0.005161     -0.002744
     28.94972     15.31964      7.08426        -0.008275      0.008112     -0.000183
     13.52693      4.28671      3.02120        -0.008997     -0.007066     -0.003321
     23.46115     17.08798     12.07215         0.011495      0.010912      0.010284
      6.17669      2.18562      3.02409        -0.004108      0.009558     -0.005529
     30.79512     19.18904     12.07745        -0.003177     -0.009258      0.006733
      9.24525      8.87517      1.04333        -0.000953      0.004928      0.013326
     27.73667     12.50198     14.05671         0.000348     -0.002921     -0.010699
     10.45871      9.57665      3.02418        -0.009857     -0.003899     -0.005889
     26.52371     11.79139     12.07824         0.005719      0.004508      0.005133
      9.24575      3.94295      8.01252        -0.001642      0.013867     -0.002708
     27.73631     17.42092      7.08365         0.000614     -0.008386      0.001409
     12.31240      3.58578      1.03980        -0.002095     -0.005783      0.014183
     24.66704     17.78599     14.05880        -0.001755      0.004094     -0.011550
     18.50588     11.16190      1.56362        -0.002309     -0.027164     -0.004169
     26.60373     10.35091      5.69623        -0.000366     -0.000039     -0.001008
     10.37826     11.01258      9.40718         0.000568      0.004211      0.004752
     26.60355     12.54178      7.24503        -0.000589      0.004138      0.002713
     10.37862      8.82218      7.85816        -0.001488      0.000574      0.000196
     19.84172     14.24457      0.16202        -0.013057      0.008247      0.007672
     17.17242      7.08268     14.96206         0.002373      0.004825     -0.006449
     19.84440     16.47628      1.73106        -0.012723     -0.008172      0.000185
     17.17445      4.89726     13.42562         0.002745      0.007082     -0.001350
     22.82870      6.65327      1.70071         0.001790      0.000246     -0.002377
     14.15300     14.71964     13.39506        -0.001411      0.001850     -0.000011
     24.15824      4.58806      7.85471        -0.000483      0.004046     -0.001815
     12.82299     16.77950      7.24121         0.003066      0.002361      0.004967
     14.15711      3.82908      5.69486        -0.000241      0.001776     -0.005347
     22.83280     17.54575      9.40319         0.002755      0.003115      0.002199
     22.26175      3.49335      9.40408        -0.007682      0.006738      0.006994
     14.71348     17.88181      5.69172         0.002159      0.001575      0.000093
     20.93616      7.74913      0.14879         0.002508      0.005497      0.001430
     16.04553     13.62411     14.95062        -0.001955     -0.002684     -0.003702
     24.15805     12.42961     13.39847         0.001477      0.004085     -0.001887
     12.82488      8.94479      1.69920        -0.002002      0.001040      0.001399
     16.04713      2.72697      7.24285         0.002143      0.001315      0.001233
     20.93768     18.63970      7.85339         0.001752      0.001879     -0.001960
     22.26753     11.33406     14.94895        -0.002267     -0.003188     -0.001898
     14.71521     10.03904      0.14424         0.000143      0.004333      0.000633
     26.60389      8.82197      7.85829         0.001166      0.000525      0.000654
     10.37795     12.54203      7.24502        -0.000309      0.004721      0.002678
     26.60389     11.01250      9.40717        -0.001288      0.003474      0.003549
     10.37823     10.35119      5.69621         0.000597      0.000318     -0.000926
     19.80683      4.89734     13.42548        -0.003640      0.007584     -0.001379
     17.13779     16.47715      1.73193         0.012182     -0.008252      0.000068
     19.80933      7.08273     14.96189        -0.004502      0.004907     -0.007945
     17.13684     14.24597      0.16308         0.011572      0.007407      0.009821
     22.82637      3.82953      5.69562         0.000741      0.004535     -0.005633
     14.14790     17.54523      9.40315        -0.004153      0.002199      0.003738
     24.15738      8.94372      1.70001        -0.003476     -0.001257      0.001297
     12.82364     12.43047     13.39839         0.001923      0.005935     -0.000883
     14.15522      6.65310      1.69983        -0.003631     -0.005030     -0.002851
     22.82603     14.71977     13.39449        -0.000006      0.006822     -0.000694
     22.26409     10.03825      0.14493        -0.002578      0.000980      0.003315
     14.71594     11.33450     14.94964         0.002449      0.000481     -0.003673
     20.93501      2.72688      7.24425        -0.001335      0.001822      0.004102
     16.04427     18.63969      7.85240        -0.001161      0.003020     -0.002080
     24.15793     16.77976      7.23968        -0.002519      0.003074      0.003127
     12.82495      4.58785      7.85575        -0.000644      0.005211     -0.001101
     16.04583      7.74899      0.14864         0.000800      0.003509     -0.001529
     20.93626     13.62474     14.95007        -0.001692      0.000492     -0.001159
     22.26873     17.88116      5.69091        -0.001515      0.001314      0.001267
     14.72028      3.49411      9.40430         0.005709      0.006183      0.005822
     18.49036     14.36804      2.42272        -0.000131      0.002974     -0.014561
 -----------------------------------------------------------------------------------
    total drift:                               -0.000451     -0.031269      0.006640


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1189.33005848 eV

  energy  without entropy=    -1189.32862053  energy(sigma->0) =    -1189.32933950
 


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


    POTLOK:  cpu time    0.8493: real time    0.8497


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


 stress matrix after NEB project (eV)
      0.11862     -0.04167      0.01032
     -0.04167      1.38245     -0.57997
      0.01032     -0.57997      0.59565
  FORCES: max atom, RMS     0.029038    0.009241
  FORCE total and by dimension    0.117619    0.027984
  Stress total and by dimension    1.719432    1.382447
 writing wavefunctions
     LOOP+:  cpu time  703.1671: real time  705.6111
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.417   0.525   7.394   8.335
  2        0.417   0.525   7.394   8.335
  3        0.453   0.727   7.224   8.404
  4        0.438   0.528   7.398   8.364
  5        0.417   0.526   7.394   8.336
  6        0.417   0.526   7.395   8.337
  7        0.417   0.525   7.395   8.337
  8        0.417   0.525   7.393   8.335
  9        0.417   0.525   7.393   8.335
 10        0.417   0.525   7.395   8.337
 11        0.417   0.526   7.394   8.337
 12        0.417   0.526   7.393   8.336
 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   0.685
 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   0.685
 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   0.685
 29        0.636   0.049   0.000   0.685
 30        0.636   0.049   0.000   0.684
 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        0.632   0.046   0.000   0.678
 38        0.641   0.043   0.000   0.684
 39        0.641   0.043   0.000   0.684
 40        0.642   0.043   0.000   0.685
 41        0.863   1.707   0.000   2.570
 42        0.863   1.706   0.000   2.569
 43        0.863   1.707   0.000   2.570
 44        0.863   1.706   0.000   2.569
 45        0.865   1.710   0.000   2.576
 46        0.865   1.709   0.000   2.574
 47        0.865   1.710   0.000   2.576
 48        0.865   1.709   0.000   2.574
 49        0.863   1.707   0.000   2.571
 50        0.863   1.707   0.000   2.571
 51        0.863   1.706   0.000   2.569
 52        0.863   1.707   0.000   2.570
 53        0.863   1.707   0.000   2.571
 54        0.863   1.707   0.000   2.570
 55        0.863   1.707   0.000   2.571
 56        0.863   1.707   0.000   2.570
 57        0.863   1.706   0.000   2.569
 58        0.863   1.707   0.000   2.570
 59        0.863   1.706   0.000   2.569
 60        0.863   1.707   0.000   2.570
 61        0.863   1.706   0.000   2.569
 62        0.863   1.706   0.000   2.570
 63        0.863   1.707   0.000   2.571
 64        0.863   1.708   0.000   2.571
 65        0.865   1.785   0.000   2.651
 66        0.866   1.786   0.000   2.651
 67        0.866   1.786   0.000   2.651
 68        0.865   1.785   0.000   2.651
 69        0.866   1.786   0.000   2.651
 70        0.865   1.785   0.000   2.650
 71        0.865   1.786   0.000   2.651
 72        0.865   1.785   0.000   2.650
 73        0.866   1.786   0.000   2.652
 74        0.866   1.787   0.000   2.653
 75        0.865   1.785   0.000   2.651
 76        0.866   1.786   0.000   2.651
 77        0.866   1.786   0.000   2.652
 78        0.865   1.785   0.000   2.651
 79        0.866   1.786   0.000   2.652
 80        0.865   1.785   0.000   2.651
 81        0.865   1.785   0.000   2.651
 82        0.866   1.786   0.000   2.651
 83        0.865   1.785   0.000   2.651
 84        0.866   1.786   0.000   2.651
 85        0.865   1.785   0.000   2.651
 86        0.866   1.786   0.000   2.651
 87        0.866   1.786   0.000   2.651
 88        0.866   1.787   0.000   2.653
 89        0.875   1.761   0.000   2.636
 90        0.875   1.762   0.000   2.636
 91        0.875   1.762   0.000   2.636
 92        0.875   1.761   0.000   2.636
 93        0.875   1.762   0.000   2.636
 94        0.875   1.762   0.000   2.637
 95        0.875   1.762   0.000   2.637
 96        0.874   1.761   0.000   2.635
 97        0.875   1.762   0.000   2.636
 98        0.875   1.762   0.000   2.636
 99        0.875   1.762   0.000   2.637
100        0.875   1.761   0.000   2.636
101        0.875   1.762   0.000   2.636
102        0.875   1.762   0.000   2.637
103        0.875   1.762   0.000   2.637
104        0.874   1.761   0.000   2.635
105        0.875   1.761   0.000   2.636
106        0.875   1.761   0.000   2.636
107        0.875   1.761   0.000   2.636
108        0.875   1.762   0.000   2.636
109        0.875   1.761   0.000   2.636
110        0.875   1.762   0.000   2.637
111        0.875   1.762   0.000   2.636
112        0.875   1.762   0.000   2.637
113        0.841   1.806   0.000   2.647
114        1.575   3.549   0.000   5.124
115        1.575   3.549   0.000   5.124
116        1.575   3.549   0.000   5.124
117        1.575   3.549   0.000   5.124
118        1.581   3.530   0.000   5.111
119        1.576   3.553   0.000   5.128
120        1.582   3.530   0.000   5.111
121        1.576   3.553   0.000   5.128
122        1.575   3.549   0.000   5.124
123        1.575   3.549   0.000   5.124
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   5.125
127        1.575   3.549   0.000   5.124
128        1.575   3.550   0.000   5.125
129        1.575   3.549   0.000   5.124
130        1.575   3.549   0.000   5.124
131        1.575   3.549   0.000   5.124
132        1.575   3.549   0.000   5.124
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   3.550   0.000   5.125
137        1.575   3.549   0.000   5.125
138        1.575   3.549   0.000   5.124
139        1.575   3.549   0.000   5.124
140        1.575   3.549   0.000   5.124
141        1.575   3.549   0.000   5.124
142        1.576   3.553   0.000   5.129
143        1.582   3.530   0.000   5.111
144        1.576   3.553   0.000   5.128
145        1.581   3.530   0.000   5.111
146        1.575   3.550   0.000   5.125
147        1.575   3.549   0.000   5.124
148        1.575   3.549   0.000   5.124
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   5.125
153        1.575   3.550   0.000   5.125
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   5.124
157        1.575   3.549   0.000   5.124
158        1.575   3.549   0.000   5.124
159        1.575   3.549   0.000   5.124
160        1.575   3.549   0.000   5.124
161        1.575   3.550   0.000   5.125
162        1.608   3.195   0.000   4.803
------------------------------------------------
tot      163.452 309.257  88.561 561.270
 


 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   0.012   0.873   0.884
  4       -0.004   0.003   0.146   0.145
  5       -0.000  -0.000  -0.005  -0.005
  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  -0.004  -0.004
 11        0.000  -0.000  -0.003  -0.003
 12       -0.000   0.000  -0.005  -0.005
 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        0.001   0.001   0.000   0.002
 38        0.000   0.000   0.000   0.000
 39        0.000   0.000   0.000   0.000
 40        0.000   0.000   0.000   0.000
 41       -0.000  -0.000   0.000  -0.001
 42        0.000   0.000   0.000   0.001
 43        0.000   0.000   0.000   0.000
 44       -0.000  -0.000   0.000  -0.001
 45        0.000  -0.001   0.000  -0.001
 46        0.000  -0.001   0.000  -0.000
 47        0.000  -0.001   0.000  -0.001
 48        0.000  -0.001   0.000  -0.000
 49       -0.000  -0.000   0.000  -0.001
 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   0.000
 55       -0.000  -0.001   0.000  -0.001
 56        0.000   0.000   0.000   0.001
 57        0.000   0.000   0.000   0.001
 58       -0.000  -0.000   0.000  -0.001
 59       -0.000  -0.000   0.000  -0.001
 60        0.000   0.000   0.000   0.001
 61       -0.000  -0.000   0.000  -0.001
 62        0.000   0.000   0.000   0.001
 63       -0.000  -0.000   0.000  -0.001
 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   0.000   0.000   0.000
110       -0.000  -0.000   0.000  -0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.001   0.007   0.000   0.008
114       -0.000   0.006   0.000   0.006
115        0.000  -0.007   0.000  -0.006
116       -0.000   0.006   0.000   0.006
117        0.000  -0.006   0.000  -0.006
118        0.001  -0.007   0.000  -0.007
119        0.000  -0.002   0.000  -0.002
120        0.001  -0.008   0.000  -0.007
121        0.000  -0.002   0.000  -0.002
122       -0.000   0.006   0.000   0.006
123        0.000  -0.006   0.000  -0.006
124        0.000  -0.005   0.000  -0.005
125       -0.000   0.005   0.000   0.005
126       -0.000   0.006   0.000   0.006
127        0.000  -0.006   0.000  -0.006
128        0.000  -0.007   0.000  -0.007
129       -0.000   0.007   0.000   0.007
130       -0.000   0.007   0.000   0.006
131        0.000  -0.007   0.000  -0.006
132        0.000  -0.007   0.000  -0.007
133       -0.000   0.007   0.000   0.006
134        0.000  -0.007   0.000  -0.006
135       -0.000   0.007   0.000   0.006
136       -0.000   0.006   0.000   0.006
137        0.000  -0.006   0.000  -0.006
138        0.000  -0.006   0.000  -0.006
139       -0.000   0.006   0.000   0.006
140        0.000  -0.007   0.000  -0.006
141       -0.000   0.006   0.000   0.006
142        0.000  -0.002   0.000  -0.002
143        0.001  -0.008   0.000  -0.007
144        0.000  -0.002   0.000  -0.002
145        0.001  -0.007   0.000  -0.007
146       -0.000   0.007   0.000   0.007
147        0.000  -0.007   0.000  -0.007
148        0.000  -0.007   0.000  -0.006
149       -0.000   0.007   0.000   0.006
150       -0.000   0.006   0.000   0.006
151        0.000  -0.006   0.000  -0.006
152        0.000  -0.006   0.000  -0.006
153       -0.000   0.006   0.000   0.006
154       -0.000   0.005   0.000   0.005
155        0.000  -0.005   0.000  -0.005
156        0.000  -0.007   0.000  -0.006
157       -0.000   0.007   0.000   0.006
158        0.000  -0.007   0.000  -0.007
159       -0.000   0.007   0.000   0.006
160       -0.000   0.006   0.000   0.006
161        0.000  -0.006   0.000  -0.006
162        0.009   0.818   0.000   0.827
------------------------------------------------
tot        0.010   0.793   0.979   1.783
 

 total amount of memory used by VASP on root node   134087. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19103. kBytes
   fftplans  :      13619. kBytes
   grid      :      44728. kBytes
   one-center:        264. kBytes
   wavefun   :      26373. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      822.055
                            User time (sec):      818.004
                          System time (sec):        4.050
                         Elapsed time (sec):      827.449
  
                   Maximum memory used (kb):      431804.
                   Average memory used (kb):           0.
  
                          Minor page faults:       258813
                          Major page faults:            8
                 Voluntary context switches:        14734
