 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.31  15:33:44
 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 Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   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     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     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 Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (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: Ni  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.936  0.500  0.499- 109 1.90 135 1.90 133 1.90 111 1.90   2 2.36
   2  0.064  0.500  0.499- 134 1.90 112 1.90 110 1.90 136 1.90   1 2.36
   3  0.500  0.936  0.063- 115 1.90 140 1.90 113 1.90 138 1.90   4 2.36
   4  0.500  0.064  0.936- 139 1.90 116 1.90 137 1.90 114 1.90   3 2.36
   5  0.936  0.500  0.063- 147 1.90 117 1.90 143 1.90 125 1.90   6 2.36
   6  0.064  0.500  0.936- 144 1.90 126 1.90 118 1.90 148 1.90   5 2.36
   7  0.936  0.064  0.500- 119 1.90 149 1.90 141 1.90 123 1.90   8 2.36
   8  0.064  0.936  0.500- 120 1.90 150 1.90 124 1.90 142 1.90   7 2.36
   9  0.500  0.938  0.499- 155 1.92 122 1.92 130 1.92 151 1.92  10 2.31
  10  0.500  0.063  0.499- 156 1.92 121 1.92 152 1.93 129 1.93   9 2.31
  11  0.500  0.500  0.944- 131 1.87 146 1.87 154 1.87 127 1.87  12 2.54
  12  0.500  0.500  0.081- 157 1.72 132 2.00 145 2.00 153 2.00 128 2.01  11 2.54
  13  0.001  0.530  0.234-  85 1.09
  14  0.999  0.470  0.764-  86 1.09
  15  0.234  0.235  0.530-  87 1.09
  16  0.766  0.765  0.470-  88 1.09
  17  0.234  0.234  0.002-  89 1.09
  18  0.766  0.766  0.998-  90 1.09
  19  0.530  0.001  0.233-  91 1.09
  20  0.470  0.999  0.765-  92 1.09
  21  0.002  0.234  0.234-  93 1.09
  22  0.998  0.766  0.766-  94 1.09
  23  0.001  0.235  0.530-  95 1.09
  24  0.999  0.765  0.470-  96 1.09
  25  0.530  0.234  0.233-  97 1.09
  26  0.470  0.766  0.765-  98 1.09
  27  0.234  0.002  0.234-  99 1.09
  28  0.766  0.998  0.766- 100 1.09
  29  0.234  0.529  0.001- 101 1.09
  30  0.766  0.470  0.997- 102 1.09
  31  0.234  0.530  0.233- 103 1.09
  32  0.766  0.471  0.764- 104 1.09
  33  0.234  0.002  0.530- 105 1.09
  34  0.766  0.998  0.470- 106 1.09
  35  0.529  0.234  0.000- 107 1.09
  36  0.470  0.766  0.998- 108 1.09
  37  0.068  0.524  0.338- 136 1.28 109 1.28  61 1.49
  38  0.932  0.476  0.660- 110 1.28 135 1.28  62 1.49
  39  0.068  0.339  0.524- 133 1.28 112 1.28  63 1.49
  40  0.932  0.661  0.475- 134 1.28 111 1.28  64 1.49
  41  0.339  0.068  0.068- 138 1.28 114 1.28  65 1.49
  42  0.661  0.931  0.932- 113 1.28 137 1.28  66 1.49
  43  0.524  0.068  0.068- 139 1.28 115 1.28  67 1.49
  44  0.476  0.932  0.931- 140 1.28 116 1.28  68 1.49
  45  0.068  0.339  0.068- 117 1.28 148 1.28  69 1.49
  46  0.932  0.661  0.932- 147 1.28 118 1.28  70 1.49
  47  0.068  0.069  0.524- 119 1.28 150 1.28  71 1.49
  48  0.932  0.931  0.476- 120 1.28 149 1.28  72 1.49
  49  0.525  0.069  0.337- 121 1.28 155 1.28  73 1.49
  50  0.475  0.932  0.662- 156 1.28 122 1.28  74 1.49
  51  0.068  0.068  0.339- 141 1.28 124 1.28  75 1.49
  52  0.932  0.932  0.661- 142 1.28 123 1.28  76 1.49
  53  0.068  0.524  0.068- 143 1.28 126 1.28  77 1.49
  54  0.932  0.476  0.931- 125 1.28 144 1.28  78 1.49
  55  0.337  0.525  0.071- 128 1.27 154 1.29  79 1.49
  56  0.663  0.475  0.933- 153 1.27 127 1.29  80 1.49
  57  0.337  0.069  0.524- 152 1.28 130 1.28  81 1.49
  58  0.663  0.931  0.475- 129 1.28 151 1.28  82 1.49
  59  0.525  0.338  0.070- 145 1.27 131 1.29  83 1.49
  60  0.475  0.662  0.933- 132 1.27 146 1.29  84 1.49
  61  0.112  0.531  0.243- 103 1.40  85 1.40  37 1.49
  62  0.888  0.469  0.755-  86 1.40 104 1.40  38 1.49
  63  0.112  0.244  0.531-  87 1.40  95 1.40  39 1.49
  64  0.888  0.756  0.469-  88 1.40  96 1.40  40 1.49
  65  0.244  0.113  0.113-  99 1.40  89 1.40  41 1.49
  66  0.756  0.887  0.887- 100 1.40  90 1.40  42 1.49
  67  0.531  0.113  0.112-  91 1.40 107 1.40  43 1.49
  68  0.469  0.888  0.887- 108 1.40  92 1.40  44 1.49
  69  0.113  0.244  0.113-  93 1.40  89 1.40  45 1.49
  70  0.887  0.756  0.887-  94 1.40  90 1.40  46 1.49
  71  0.112  0.113  0.531- 105 1.40  95 1.40  47 1.49
  72  0.888  0.887  0.469- 106 1.40  96 1.40  48 1.49
  73  0.531  0.112  0.242-  97 1.40  91 1.40  49 1.49
  74  0.469  0.887  0.757-  92 1.40  98 1.40  50 1.49
  75  0.113  0.113  0.244-  93 1.40  99 1.40  51 1.49
  76  0.887  0.887  0.757- 100 1.40  94 1.40  52 1.49
  77  0.112  0.531  0.112-  85 1.40 101 1.40  53 1.49
  78  0.888  0.469  0.886- 102 1.40  86 1.40  54 1.49
  79  0.242  0.531  0.112- 101 1.40 103 1.40  55 1.49
  80  0.758  0.469  0.886- 104 1.40 102 1.40  56 1.49
  81  0.242  0.113  0.531-  87 1.40 105 1.40  57 1.49
  82  0.758  0.887  0.469-  88 1.40 106 1.40  58 1.49
  83  0.531  0.243  0.112- 107 1.40  97 1.40  59 1.49
  84  0.469  0.757  0.887-  98 1.40 108 1.40  60 1.49
  85  0.068  0.531  0.200-  13 1.09  61 1.40  77 1.40
  86  0.932  0.469  0.799-  14 1.09  78 1.40  62 1.40
  87  0.199  0.200  0.531-  15 1.09  81 1.40  63 1.40
  88  0.801  0.800  0.469-  16 1.09  82 1.40  64 1.40
  89  0.200  0.200  0.069-  17 1.09  69 1.40  65 1.40
  90  0.800  0.800  0.931-  18 1.09  70 1.40  66 1.40
  91  0.531  0.069  0.199-  19 1.09  73 1.40  67 1.40
  92  0.469  0.931  0.800-  20 1.09  74 1.40  68 1.40
  93  0.069  0.200  0.200-  21 1.09  75 1.40  69 1.40
  94  0.931  0.800  0.800-  22 1.09  70 1.40  76 1.40
  95  0.068  0.200  0.531-  23 1.09  71 1.40  63 1.40
  96  0.932  0.800  0.469-  24 1.09  72 1.40  64 1.40
  97  0.532  0.199  0.199-  25 1.09  73 1.40  83 1.40
  98  0.469  0.800  0.800-  26 1.09  84 1.40  74 1.40
  99  0.200  0.069  0.200-  27 1.09  75 1.40  65 1.40
 100  0.800  0.931  0.800-  28 1.09  76 1.40  66 1.40
 101  0.199  0.531  0.068-  29 1.09  79 1.40  77 1.40
 102  0.801  0.469  0.930-  30 1.09  78 1.40  80 1.40
 103  0.199  0.531  0.200-  31 1.09  61 1.40  79 1.40
 104  0.801  0.469  0.799-  32 1.09  80 1.40  62 1.40
 105  0.199  0.069  0.531-  33 1.09  81 1.40  71 1.40
 106  0.801  0.931  0.469-  34 1.09  82 1.40  72 1.40
 107  0.531  0.200  0.068-  35 1.09  83 1.40  67 1.40
 108  0.469  0.801  0.930-  36 1.09  68 1.40  84 1.40
 109  0.990  0.521  0.376-  37 1.28   1 1.90
 110  0.011  0.480  0.623-  38 1.28   2 1.90
 111  0.887  0.624  0.479-  40 1.28   1 1.90
 112  0.113  0.376  0.520-  39 1.28   2 1.90
 113  0.624  0.887  0.010-  42 1.28   3 1.90
 114  0.376  0.113  0.990-  41 1.28   4 1.90
 115  0.520  0.990  0.113-  43 1.28   3 1.90
 116  0.480  0.010  0.886-  44 1.28   4 1.90
 117  0.990  0.376  0.113-  45 1.28   5 1.90
 118  0.010  0.624  0.887-  46 1.28   6 1.90
 119  0.990  0.113  0.520-  47 1.28   7 1.90
 120  0.010  0.887  0.480-  48 1.28   8 1.90
 121  0.521  0.114  0.374-  49 1.28  10 1.92
 122  0.479  0.887  0.624-  50 1.28   9 1.92
 123  0.887  0.010  0.624-  52 1.28   7 1.90
 124  0.113  0.990  0.376-  51 1.28   8 1.90
 125  0.887  0.480  0.009-  54 1.28   5 1.90
 126  0.113  0.520  0.990-  53 1.28   6 1.90
 127  0.622  0.480  0.890-  56 1.29  11 1.87
 128  0.371  0.522  0.117-  55 1.27  12 2.01
 129  0.625  0.009  0.479-  58 1.28  10 1.93
 130  0.375  0.991  0.520-  57 1.28   9 1.92
 131  0.520  0.379  0.992-  59 1.29  11 1.87
 132  0.478  0.628  0.011-  60 1.27  12 2.00
 133  0.990  0.377  0.520-  39 1.28   1 1.90
 134  0.011  0.623  0.479-  40 1.28   2 1.90
 135  0.887  0.480  0.623-  38 1.28   1 1.90
 136  0.113  0.521  0.376-  37 1.28   2 1.90
 137  0.624  0.010  0.887-  42 1.28   4 1.90
 138  0.376  0.990  0.113-  41 1.28   3 1.90
 139  0.520  0.113  0.989-  43 1.28   4 1.90
 140  0.480  0.887  0.010-  44 1.28   3 1.90
 141  0.990  0.113  0.376-  51 1.28   7 1.90
 142  0.010  0.887  0.624-  52 1.28   8 1.90
 143  0.990  0.520  0.113-  53 1.28   5 1.90
 144  0.010  0.480  0.886-  54 1.28   6 1.90
 145  0.522  0.371  0.117-  59 1.27  12 2.00
 146  0.480  0.622  0.891-  60 1.29  11 1.87
 147  0.887  0.624  0.010-  46 1.28   5 1.90
 148  0.113  0.376  0.990-  45 1.28   6 1.90
 149  0.887  0.010  0.480-  48 1.28   7 1.90
 150  0.113  0.990  0.520-  47 1.28   8 1.90
 151  0.625  0.887  0.479-  58 1.28   9 1.92
 152  0.375  0.114  0.520-  57 1.28  10 1.93
 153  0.629  0.478  0.010-  56 1.27  12 2.00
 154  0.378  0.520  0.992-  55 1.29  11 1.87
 155  0.521  0.990  0.375-  49 1.28   9 1.92
 156  0.479  0.010  0.624-  50 1.28  10 1.92
 157  0.500  0.500  0.174-  12 1.72
 

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 =    157
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19952
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  24  72  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.55, 12.55, 12.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.11, 25.11, 25.11 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   138 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Ni  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.  34.47 34.47 34.47*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=  -0.786E-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 =  58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  10.00  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 =     726.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.56E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      28.68       193.54
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.891044  1.683828 10.802464  0.793959
  Thomas-Fermi vector in A             =   2.012813
 
 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           87
 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 :     4502.61
      direct lattice vectors                 reciprocal lattice vectors
    18.540100000  0.000000000  0.000000000     0.053937142 -0.031186077 -0.022046007
     9.280192602 16.050337482  0.000000000     0.000000000  0.062303986 -0.022045807
     9.280220615  5.353997339 15.131012056     0.000000000  0.000000000  0.066089433

  length of vectors
    18.540100000 18.540100000 18.540100000     0.066089433  0.066089366  0.066089433


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4502.61
      direct lattice vectors                 reciprocal lattice vectors
    18.540100000  0.000000000  0.000000000     0.053937142 -0.031186077 -0.022046007
     9.280192602 16.050337482  0.000000000     0.000000000  0.062303986 -0.022045807
     9.280220615  5.353997339 15.131012056     0.000000000  0.000000000  0.066089433

  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) 
   0.93636440  0.50029435  0.49946362
   0.06421698  0.49994278  0.49915035
   0.49987547  0.93596217  0.06348551
   0.49986647  0.06352247  0.93590501
   0.93586662  0.49985602  0.06342405
   0.06359657  0.49990366  0.93598432
   0.93610513  0.06372206  0.49999828
   0.06386575  0.93628522  0.50006305
   0.50011685  0.93813152  0.49949270
   0.50013821  0.06270492  0.49910277
   0.49999506  0.50019243  0.94425012
   0.50004166  0.49972565  0.08149884
   0.00099298  0.52954318  0.23397906
   0.99901652  0.47047939  0.76421722
   0.23365096  0.23452608  0.52968037
   0.76645347  0.76540569  0.47022631
   0.23423031  0.23425725  0.00161787
   0.76571316  0.76570148  0.99838728
   0.52968415  0.00138865  0.23317938
   0.47031848  0.99855783  0.76494619
   0.00155572  0.23424244  0.23427911
   0.99842166  0.76577119  0.76576504
   0.00096504  0.23488557  0.52955149
   0.99905599  0.76510782  0.47046556
   0.52996216  0.23378206  0.23276236
   0.47039964  0.76600245  0.76511472
   0.23421795  0.00157227  0.23428373
   0.76577856  0.99842062  0.76575909
   0.23384566  0.52938818  0.00123852
   0.76620196  0.47026396  0.99680378
   0.23368299  0.52981657  0.23343779
   0.76630063  0.47054523  0.76428133
   0.23366277  0.00216740  0.52976166
   0.76628327  0.99778522  0.47026927
   0.52931909  0.23432400  0.00044280
   0.47031503  0.76576346  0.99764113
   0.06806334  0.52444470  0.33829594
   0.93213969  0.47571498  0.66028498
   0.06810834  0.33906839  0.52407532
   0.93219969  0.66104814  0.47529802
   0.33858800  0.06823868  0.06829219
   0.66125480  0.93149802  0.93151006
   0.52415050  0.06821855  0.06774365
   0.47569796  0.93163496  0.93114062
   0.06821583  0.33861115  0.06829418
   0.93150209  0.66124832  0.93151733
   0.06797682  0.06878879  0.52432910
   0.93195738  0.93117655  0.47582805
   0.52484544  0.06865750  0.33675474
   0.47530489  0.93159079  0.66184073
   0.06837488  0.06839602  0.33872090
   0.93164978  0.93165030  0.66137281
   0.06792493  0.52414502  0.06829021
   0.93188918  0.47572485  0.93062909
   0.33738914  0.52478081  0.07070247
   0.66262993  0.47523560  0.93271025
   0.33727060  0.06923976  0.52446393
   0.66286709  0.93110617  0.47493518
   0.52478609  0.33764005  0.07022663
   0.47520942  0.66234974  0.93328456
   0.11181158  0.53110033  0.24326132
   0.88797525  0.46904304  0.75523963
   0.11187085  0.24397959  0.53112376
   0.88817206  0.75597724  0.46887214
   0.24350009  0.11256810  0.11259326
   0.75649871  0.88741957  0.88742973
   0.53096952  0.11250291  0.11150741
   0.46889809  0.88775490  0.88688582
   0.11254662  0.24352316  0.11259458
   0.88742316  0.75649291  0.88743106
   0.11183811  0.11311964  0.53116606
   0.88807433  0.88678854  0.46906909
   0.53145462  0.11220509  0.24200430
   0.46867537  0.88746512  0.75651053
   0.11259187  0.11261285  0.24355740
   0.88746789  0.88746443  0.75654622
   0.11207584  0.53088757  0.11238244
   0.88816183  0.46900750  0.88601674
   0.24246523  0.53118989  0.11234278
   0.75755466  0.46881765  0.88585747
   0.24234268  0.11315676  0.53138349
   0.75764166  0.88677318  0.46863884
   0.53128671  0.24283302  0.11151072
   0.46872229  0.75715478  0.88676553
   0.06821788  0.53117136  0.19957621
   0.93179415  0.46884410  0.79879455
   0.19895496  0.20030411  0.53145553
   0.80105831  0.79962219  0.46859456
   0.19980584  0.19982904  0.06887312
   0.80018272  0.80017737  0.93117962
   0.53139118  0.06857281  0.19857561
   0.46861448  0.93137328  0.79978457
   0.06882755  0.19983655  0.19985180
   0.93119060  0.80021221  0.80022341
   0.06814028  0.20035658  0.53129824
   0.93183785  0.79958042  0.46883183
   0.53163812  0.19914604  0.19855050
   0.46860823  0.80026938  0.79979052
   0.19981756  0.06884611  0.19985378
   0.80021552  0.93118813  0.80022010
   0.19934408  0.53111787  0.06845147
   0.80116379  0.46865615  0.92957100
   0.19881119  0.53140564  0.19951078
   0.80071615  0.46883365  0.79876613
   0.19895072  0.06935896  0.53147866
   0.80099242  0.93054867  0.46866660
   0.53114840  0.19977371  0.06761015
   0.46861362  0.80073897  0.93045792
   0.98961576  0.52066562  0.37613413
   0.01054903  0.47951292  0.62268538
   0.88730251  0.62380673  0.47901621
   0.11310260  0.37634910  0.52008616
   0.62368012  0.88674553  0.00985526
   0.37612507  0.11289013  0.98981284
   0.52028074  0.98983534  0.11268380
   0.47955139  0.01004833  0.88642385
   0.98975888  0.37612584  0.11293494
   0.00985416  0.62367340  0.88671531
   0.98961002  0.11337425  0.52041397
   0.01034264  0.88661854  0.47969825
   0.52095819  0.11355428  0.37387122
   0.47922576  0.88697086  0.62429400
   0.88686990  0.01000569  0.62381154
   0.11313209  0.99002191  0.37627291
   0.88689184  0.47954209  0.00901526
   0.11274836  0.52032571  0.98987100
   0.62183469  0.47997731  0.89026233
   0.37113818  0.52202909  0.11729685
   0.62539452  0.00935506  0.47864016
   0.37502835  0.99103358  0.52035449
   0.52009164  0.37861342  0.99169771
   0.47795820  0.62836267  0.01091467
   0.98976726  0.37683495  0.52006039
   0.01064465  0.62335806  0.47897721
   0.88731585  0.47958500  0.62286713
   0.11306252  0.52056735  0.37550231
   0.62365713  0.00982828  0.88668755
   0.37612877  0.98980154  0.11294948
   0.52028251  0.11289665  0.98934691
   0.47956295  0.88678562  0.00951093
   0.98995145  0.11309861  0.37624582
   0.01005600  0.88692694  0.62383732
   0.98954271  0.52027339  0.11298782
   0.01030713  0.47957359  0.88615883
   0.52206542  0.37115886  0.11702191
   0.47988097  0.62186121  0.89058088
   0.88671195  0.62367895  0.00983609
   0.11290456  0.37614512  0.98984060
   0.88699539  0.00957761  0.47965397
   0.11295528  0.99040176  0.52046486
   0.62521936  0.88664040  0.47877168
   0.37474218  0.11388576  0.52042520
   0.62885242  0.47786869  0.01037472
   0.37821001  0.52017725  0.99211473
   0.52088916  0.99038524  0.37474294
   0.47922665  0.00975697  0.62430127
   0.50018092  0.50004136  0.17429171
 
 position of ions in cartesian coordinates  (Angst):
  26.63825000 10.70402000  7.55739000
  10.46238000 10.69670000  7.55265000
  18.54281000 15.36241000  0.96060000
  18.54248000  6.03039000 14.16119000
  22.57841000  8.36243000  0.95967000
  14.50443000 13.03488000 14.16239000
  22.58693000  3.69975000  7.56548000
  14.51368000 17.70503000  7.56646000
  22.61366000 17.73161000  7.55783000
  14.48631000  3.67863000  7.55193000
  22.67469000 13.08377000 14.28746000
  14.66470000  8.45711000  1.23316000
   7.10405000  9.75207000  3.54034000
  29.98011000 11.64297000 11.56338000
  11.42391000  6.60013000  8.01460000
  25.67704000 14.80261000  7.11500000
   6.53162000  3.76857000  0.02448000
  30.56751000 17.63513000 15.10661000
  11.99724000  1.27073000  3.52824000
  25.08543000 20.12271000 11.57441000
   4.37682000  5.01400000  3.54488000
  32.72381000 16.39079000 11.58680000
   7.11203000  6.60521000  8.01265000
  29.98897000 14.79911000  7.11862000
  14.15518000  4.99849000  3.52193000
  22.93034000 16.39102000 11.57696000
   6.53122000  1.27959000  3.54495000
  30.56956000 20.12486000 11.58671000
   9.25984000  8.50349000  0.01874000
  27.82016000 12.88478000 15.08265000
  11.41566000  9.75356000  3.53215000
  25.66674000 11.64437000 11.56435000
   9.26855000  2.87113000  8.01583000
  27.83081000 18.53261000  7.11565000
  11.99231000  3.76335000  0.00670000
  25.08445000 17.63213000 15.09532000
   9.26831000 10.22875000  5.11876000
  27.82428000 11.17055000  9.99078000
   9.27289000  8.24806000  7.92979000
  27.82860000 13.15479000  7.19174000
   7.54449000  1.46089000  1.03333000
  29.54883000 19.93816000 14.09469000
  10.97956000  1.45763000  1.02503000
  26.10643000 19.93838000 14.08910000
   5.04089000  5.80047000  1.03336000
  32.05134000 15.60060000 14.09480000
   6.76456000  3.91134000  7.93363000
  30.33587000 17.49328000  7.19976000
  13.49300000  2.90496000  5.09544000
  23.59957000 18.49584000 10.01432000
   5.04581000  2.91129000  5.12519000
  32.05646000 18.49429000 10.00724000
   6.75725000  8.77833000  1.03330000
  30.32858000 12.61813000 14.08136000
  11.78143000  8.80145000  1.06980000
  25.35126000 12.62142000 14.11285000
  11.76273000  3.91930000  7.93567000
  25.33797000 17.48737000  7.18625000
  13.51467000  5.79523000  1.06260000
  23.61825000 15.62774000 14.12154000
   9.25923000  9.82676000  3.68079000
  27.82475000 11.57185000 11.42754000
   9.26722000  6.75959000  8.03644000
  27.83365000 14.64403000  7.09451000
   6.60406000  2.40958000  1.70365000
  30.49653000 18.99468000 13.42771000
  11.92309000  2.40272000  1.68722000
  25.16245000 18.99715000 13.41948000
   5.39147000  4.51146000  1.70367000
  31.70887000 16.89327000 13.42773000
   8.05260000  4.65947000  8.03708000
  29.04762000 16.74465000  7.09749000
  13.14036000  3.09662000  3.66177000
  23.94572000 18.29447000 11.44677000
   5.39280000  3.11148000  3.68527000
  31.71050000 18.29465000 11.44731000
   8.04757000  9.12262000  1.70046000
  29.04152000 12.27146000 13.40633000
  10.46744000  9.12726000  1.69986000
  26.61681000 12.26756000 13.40392000
  10.47453000  4.66123000  8.04037000
  26.62525000 16.74210000  7.09098000
  13.13849000  4.49458000  1.68727000
  23.94608000 16.90033000 13.41766000
   8.04625000  9.59401000  3.01979000
  29.03951000 11.80185000 12.08657000
  10.47953000  6.06036000  8.04146000
  26.62101000 15.34306000  7.09031000
   6.19803000  3.57607000  1.04212000
  30.90282000 17.82865000 14.08969000
  12.33124000  2.16379000  3.00465000
  24.75366000 19.23090000 12.10155000
   4.98526000  4.27745000  3.02396000
  32.11674000 17.12807000 12.10819000
   8.05324000  6.06036000  8.03908000
  29.04749000 15.34366000  7.09390000
  13.54733000  4.25940000  3.00427000
  23.53693000 17.12667000 12.10164000
   6.19823000  2.17502000  3.02399000
  30.90390000 19.23026000 12.10814000
   9.25998000  8.89111000  1.03574000
  27.82950000 12.49901000 14.06535000
  10.46903000  9.59742000  3.01880000
  26.60895000 11.80153000 12.08614000
   9.26447000  3.95877000  8.04181000
  27.83548000 17.44486000  7.09140000
  12.32892000  3.56842000  1.02301000
  24.75401000 17.83380000 14.07877000
  26.67006000 10.37068000  5.69129000
  10.42421000 11.03020000  9.42186000
  26.68510000 12.57696000  7.24800000
  10.41604000  8.82507000  7.86943000
  19.88372000 14.28533000  0.14912000
  17.20672000  7.11138000 14.97687000
  19.87765000 16.49050000  1.70502000
  17.21039000  4.90719000 13.41249000
  22.88881000  6.64160000  1.70882000
  14.19942000 14.75764000 13.41690000
  24.22916000  4.60599000  7.87439000
  12.87145000 16.79883000  7.25832000
  14.18203000  3.82429000  5.65705000
  22.90974000 17.57865000  9.44620000
  22.32462000  3.50048000  9.43890000
  14.77697000 17.90475000  5.69339000
  20.97697000  7.74508000  0.13641000
  16.10531000 13.65117000 14.97775000
  24.24499000 12.47026000 13.47057000
  12.81401000  9.00675000  1.77482000
  16.12358000  2.71279000  7.24231000
  20.97905000 18.69240000  7.87349000
  22.35933000 11.38642000 15.00539000
  14.79401000 10.14387000  0.16515000
  26.67376000  8.83273000  7.86904000
  10.42725000 12.56955000  7.24741000
  26.68191000 11.03233000  9.42461000
  10.41190000 10.36572000  5.68173000
  19.88253000  4.90507000 13.41648000
  17.20721000 16.49138000  1.70904000
  19.87515000  7.10899000 14.96982000
  17.20895000 14.28413000  0.14391000
  22.89502000  3.82969000  5.69298000
  14.20664000 17.57550000  9.43929000
  24.22301000  8.95550000  1.70962000
  12.86538000 12.44181000 13.40848000
  14.20956000  6.58376000  1.77066000
  22.93282000 14.74925000 13.47539000
  22.31887000 10.06292000  0.14883000
  14.76990000 11.33686000 14.97729000
  20.98516000  2.72179000  7.25765000
  16.11535000 18.68285000  7.87516000
  24.26293000 16.79422000  7.24430000
  12.83430000  4.61426000  7.87456000
  16.18998000  7.72550000  0.15698000
  21.04644000 13.66080000 15.01170000
  22.32600000 17.90239000  5.67024000
  14.76911000  3.49911000  9.44631000
  15.53135000  8.95899000  2.63721000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   60626

 maximum and minimum number of plane-waves per node :      6068     6056

 maximum number of plane-waves:     60626
 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   133812. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18713. kBytes
   fftplans  :      13621. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      26502. kBytes
 
     INWAV:  cpu time    3.4611: real time    3.4708
 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          412 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.107
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0101: real time    0.0113


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


    POTLOK:  cpu time    0.7467: real time    0.7483
    SETDIJ:  cpu time    0.0366: real time    0.0484
    TRIAL :  cpu time    6.6172: real time    6.6464
    CORREC:  cpu time    3.2631: real time    3.2685
    CHARGE:  cpu time    0.8916: real time    0.8917
    --------------------------------------------
      LOOP:  cpu time   11.5685: real time   11.6172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134761E+04  (-0.2830029E-02)
 number of electron     726.0000024 magnetization      -1.9999820
 augmentation part      112.5056116 magnetization      -0.7225807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72309.33993724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.66233926
  PAW double counting   =     68471.10549165   -69448.73517386
  entropy T*S    EENTRO =        -0.00094894
  eigenvalues    EBANDS =     -7787.49113285
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.76120293 eV

  energy without entropy =    -1134.76025399  energy(sigma->0) =    -1134.76072846


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




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


    POTLOK:  cpu time    0.7396: real time    0.7397
    SETDIJ:  cpu time    0.0342: real time    0.0342
    TRIAL :  cpu time    6.5798: real time    6.5812
    CORREC:  cpu time    3.1891: real time    3.1936
    CHARGE:  cpu time    0.9073: real time    0.9074
    --------------------------------------------
      LOOP:  cpu time   11.4520: real time   11.4586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5640256E-02  (-0.2338433E-02)
 number of electron     726.0000024 magnetization      -1.9999761
 augmentation part      112.5036368 magnetization      -0.7241968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72308.62324930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.65334483
  PAW double counting   =     68470.65841438   -69448.21822213
  entropy T*S    EENTRO =        -0.00108744
  eigenvalues    EBANDS =     -7788.27419333
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.76684319 eV

  energy without entropy =    -1134.76575575  energy(sigma->0) =    -1134.76629947


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




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


    POTLOK:  cpu time    0.7381: real time    0.7382
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    6.5306: real time    6.5337
    CORREC:  cpu time    3.1912: real time    3.1923
    CHARGE:  cpu time    0.9065: real time    0.9068
    --------------------------------------------
      LOOP:  cpu time   11.4004: real time   11.4050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4577552E-02  (-0.3052978E-02)
 number of electron     726.0000024 magnetization      -1.9999646
 augmentation part      112.5006154 magnetization      -0.7267370

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72307.95058584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.64496092
  PAW double counting   =     68470.24131420   -69447.73679786
  entropy T*S    EENTRO =        -0.00130005
  eigenvalues    EBANDS =     -7789.00723602
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.77142074 eV

  energy without entropy =    -1134.77012069  energy(sigma->0) =    -1134.77077072


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




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


    POTLOK:  cpu time    0.7383: real time    0.7387
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5360: real time    6.5370
    CORREC:  cpu time    3.2134: real time    3.2141
    CHARGE:  cpu time    0.9125: real time    0.9128
    --------------------------------------------
      LOOP:  cpu time   11.4336: real time   11.4357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5693597E-02  (-0.1683033E-02)
 number of electron     726.0000024 magnetization      -1.9999534
 augmentation part      112.4984385 magnetization      -0.7286097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72306.90827166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.63207810
  PAW double counting   =     68469.59883951   -69446.99637350
  entropy T*S    EENTRO =        -0.00145264
  eigenvalues    EBANDS =     -7790.14009803
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.77711434 eV

  energy without entropy =    -1134.77566170  energy(sigma->0) =    -1134.77638802


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




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


    POTLOK:  cpu time    0.7430: real time    0.7434
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5919: real time    6.5961
    CORREC:  cpu time    3.1969: real time    3.1986
    CHARGE:  cpu time    0.9028: real time    0.9032
    --------------------------------------------
      LOOP:  cpu time   11.4680: real time   11.4744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3054983E-02  (-0.6426249E-03)
 number of electron     726.0000024 magnetization      -1.9999463
 augmentation part      112.4973442 magnetization      -0.7295652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72306.14912750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.62277609
  PAW double counting   =     68469.13351572   -69446.46079105
  entropy T*S    EENTRO =        -0.00152905
  eigenvalues    EBANDS =     -7790.96310124
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78016932 eV

  energy without entropy =    -1134.77864027  energy(sigma->0) =    -1134.77940480


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




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


    POTLOK:  cpu time    0.7406: real time    0.7408
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5977: real time    6.6004
    CORREC:  cpu time    3.2061: real time    3.2073
    CHARGE:  cpu time    0.9136: real time    0.9140
    --------------------------------------------
      LOOP:  cpu time   11.4913: real time   11.4958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1191987E-02  (-0.3999474E-03)
 number of electron     726.0000024 magnetization      -1.9999401
 augmentation part      112.4965203 magnetization      -0.7302911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72305.76470613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.61809360
  PAW double counting   =     68468.89895510   -69446.19101526
  entropy T*S    EENTRO =        -0.00158648
  eigenvalues    EBANDS =     -7791.37917086
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78136131 eV

  energy without entropy =    -1134.77977483  energy(sigma->0) =    -1134.78056807


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




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


    POTLOK:  cpu time    0.7397: real time    0.7402
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5247: real time    6.5277
    CORREC:  cpu time    3.2211: real time    3.2227
    CHARGE:  cpu time    0.9110: real time    0.9135
    --------------------------------------------
      LOOP:  cpu time   11.4297: real time   11.4371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7428800E-03  (-0.3093462E-03)
 number of electron     726.0000024 magnetization      -1.9999333
 augmentation part      112.4957575 magnetization      -0.7309683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72305.47387071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.61456567
  PAW double counting   =     68468.72202708   -69445.98762251
  entropy T*S    EENTRO =        -0.00163952
  eigenvalues    EBANDS =     -7791.69362854
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78210419 eV

  energy without entropy =    -1134.78046467  energy(sigma->0) =    -1134.78128443


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




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


    POTLOK:  cpu time    0.7461: real time    0.7465
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5088: real time    6.5115
    CORREC:  cpu time    3.2312: real time    3.2327
    CHARGE:  cpu time    0.9058: real time    0.9059
    --------------------------------------------
      LOOP:  cpu time   11.4248: real time   11.4294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5672834E-03  (-0.2550758E-03)
 number of electron     726.0000024 magnetization      -1.9999251
 augmentation part      112.4949856 magnetization      -0.7316595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72305.20355424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.61129684
  PAW double counting   =     68468.55802355   -69445.79916224
  entropy T*S    EENTRO =        -0.00169310
  eigenvalues    EBANDS =     -7791.98564716
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78267147 eV

  energy without entropy =    -1134.78097837  energy(sigma->0) =    -1134.78182492


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




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


    POTLOK:  cpu time    0.7577: real time    0.7578
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5463: real time    6.5488
    CORREC:  cpu time    3.1913: real time    3.1921
    CHARGE:  cpu time    0.9086: real time    0.9088
    --------------------------------------------
      LOOP:  cpu time   11.4371: real time   11.4408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4552175E-03  (-0.2021146E-03)
 number of electron     726.0000024 magnetization      -1.9999145
 augmentation part      112.4941901 magnetization      -0.7323790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.92883786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60798564
  PAW double counting   =     68468.39179000   -69445.60821719
  entropy T*S    EENTRO =        -0.00174821
  eigenvalues    EBANDS =     -7792.28216547
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78312669 eV

  energy without entropy =    -1134.78137848  energy(sigma->0) =    -1134.78225258


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




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


    POTLOK:  cpu time    0.7739: real time    0.7741
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5363: real time    6.5381
    CORREC:  cpu time    3.2155: real time    3.2165
    CHARGE:  cpu time    0.9094: real time    0.9097
    --------------------------------------------
      LOOP:  cpu time   11.4681: real time   11.4714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3436660E-03  (-0.1356970E-03)
 number of electron     726.0000024 magnetization      -1.9999001
 augmentation part      112.4934238 magnetization      -0.7330835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.64437036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60457043
  PAW double counting   =     68468.22016172   -69445.41117500
  entropy T*S    EENTRO =        -0.00180148
  eigenvalues    EBANDS =     -7792.58892024
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78347036 eV

  energy without entropy =    -1134.78166888  energy(sigma->0) =    -1134.78256962


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




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


    POTLOK:  cpu time    0.7411: real time    0.7412
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5471: real time    6.5483
    CORREC:  cpu time    3.2133: real time    3.2153
    CHARGE:  cpu time    0.9151: real time    0.9153
    --------------------------------------------
      LOOP:  cpu time   11.4495: real time   11.4529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2130013E-03  (-0.6657268E-04)
 number of electron     726.0000024 magnetization      -1.9998797
 augmentation part      112.4928186 magnetization      -0.7336644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.36797708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60127664
  PAW double counting   =     68468.05431218   -69445.22092090
  entropy T*S    EENTRO =        -0.00184479
  eigenvalues    EBANDS =     -7792.88658402
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78368336 eV

  energy without entropy =    -1134.78183857  energy(sigma->0) =    -1134.78276096


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




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


    POTLOK:  cpu time    0.7392: real time    0.7394
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5401: real time    6.5417
    CORREC:  cpu time    3.2306: real time    3.3043
    CHARGE:  cpu time    0.9122: real time    0.9127
    --------------------------------------------
      LOOP:  cpu time   11.4553: real time   11.5311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9418073E-04  (-0.2336106E-04)
 number of electron     726.0000024 magnetization      -1.9998543
 augmentation part      112.4925220 magnetization      -0.7339912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.14402569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59866759
  PAW double counting   =     68467.92230734   -69445.06978787
  entropy T*S    EENTRO =        -0.00186895
  eigenvalues    EBANDS =     -7793.12710542
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78377754 eV

  energy without entropy =    -1134.78190859  energy(sigma->0) =    -1134.78284307


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




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


    POTLOK:  cpu time    0.7435: real time    0.7437
    SETDIJ:  cpu time    0.0325: real time    0.0324
    TRIAL :  cpu time    6.5532: real time    6.5566
    CORREC:  cpu time    3.2069: real time    3.2183
    CHARGE:  cpu time    0.9034: real time    0.9040
    --------------------------------------------
      LOOP:  cpu time   11.4409: real time   11.4565

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3440821E-04  (-0.5546202E-04)
 number of electron     726.0000024 magnetization      -1.9997519
 augmentation part      112.4931027 magnetization      -0.7337362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.02429286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59738305
  PAW double counting   =     68467.85633995   -69444.99466927
  entropy T*S    EENTRO =        -0.00185263
  eigenvalues    EBANDS =     -7793.25471516
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78381195 eV

  energy without entropy =    -1134.78195932  energy(sigma->0) =    -1134.78288563


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




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


    POTLOK:  cpu time    0.7415: real time    0.7419
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5476: real time    6.5521
    CORREC:  cpu time    3.2275: real time    3.2287
    CHARGE:  cpu time    0.9101: real time    0.9104
    --------------------------------------------
      LOOP:  cpu time   11.4600: real time   11.4664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6033132E-04  (-0.1060513E-04)
 number of electron     726.0000024 magnetization      -1.9997169
 augmentation part      112.4930006 magnetization      -0.7338984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.16523172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59982458
  PAW double counting   =     68467.97342893   -69445.13182396
  entropy T*S    EENTRO =        -0.00186771
  eigenvalues    EBANDS =     -7793.09622879
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78387228 eV

  energy without entropy =    -1134.78200457  energy(sigma->0) =    -1134.78293842


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




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


    POTLOK:  cpu time    0.8054: real time    0.8056
    SETDIJ:  cpu time    0.0390: real time    0.0390
    TRIAL :  cpu time    6.5424: real time    6.5448
    CORREC:  cpu time    3.2087: real time    3.2102
    CHARGE:  cpu time    0.8883: real time    0.8888
    --------------------------------------------
      LOOP:  cpu time   11.4863: real time   11.4910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734355E-04  (-0.7642980E-05)
 number of electron     726.0000024 magnetization      -1.9997057
 augmentation part      112.4928040 magnetization      -0.7341296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.11116956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59936810
  PAW double counting   =     68467.94910101   -69445.10464567
  entropy T*S    EENTRO =        -0.00188846
  eigenvalues    EBANDS =     -7793.15268709
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78388962 eV

  energy without entropy =    -1134.78200116  energy(sigma->0) =    -1134.78294539


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




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


    POTLOK:  cpu time    0.7396: real time    0.7402
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5592: real time    6.5621
    CORREC:  cpu time    3.2013: real time    3.2027
    CHARGE:  cpu time    0.9078: real time    0.9081
    --------------------------------------------
      LOOP:  cpu time   11.4411: real time   11.4462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8519819E-05  (-0.1682191E-04)
 number of electron     726.0000024 magnetization      -1.9996535
 augmentation part      112.4931565 magnetization      -0.7342782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.02974743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59850451
  PAW double counting   =     68467.90537944   -69445.05490960
  entropy T*S    EENTRO =        -0.00192474
  eigenvalues    EBANDS =     -7793.23924790
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78389814 eV

  energy without entropy =    -1134.78197340  energy(sigma->0) =    -1134.78293577


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




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


    POTLOK:  cpu time    0.7603: real time    0.7610
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    6.5384: real time    6.5425
    CORREC:  cpu time    3.1931: real time    3.1948
    CHARGE:  cpu time    0.8990: real time    0.8995
    --------------------------------------------
      LOOP:  cpu time   11.4243: real time   11.4314

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1746445E-04  (-0.6146131E-05)
 number of electron     726.0000024 magnetization      -1.9996476
 augmentation part      112.4935349 magnetization      -0.7341563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.05747053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59978887
  PAW double counting   =     68467.97182109   -69445.13476723
  entropy T*S    EENTRO =        -0.00192656
  eigenvalues    EBANDS =     -7793.19937436
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78391561 eV

  energy without entropy =    -1134.78198905  energy(sigma->0) =    -1134.78295233


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




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


    POTLOK:  cpu time    0.7448: real time    0.7451
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5856: real time    6.5905
    CORREC:  cpu time    3.1990: real time    3.2005
    CHARGE:  cpu time    0.9089: real time    0.9101
    --------------------------------------------
      LOOP:  cpu time   11.4713: real time   11.4793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6346920E-05  (-0.9579651E-05)
 number of electron     726.0000024 magnetization      -1.9996748
 augmentation part      112.4937731 magnetization      -0.7342753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.14822344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60125973
  PAW double counting   =     68468.05147132   -69445.22747156
  entropy T*S    EENTRO =        -0.00195243
  eigenvalues    EBANDS =     -7793.09704275
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78392195 eV

  energy without entropy =    -1134.78196953  energy(sigma->0) =    -1134.78294574


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




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


    POTLOK:  cpu time    0.7411: real time    0.7417
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5809: real time    6.5837
    CORREC:  cpu time    3.2031: real time    3.2047
    CHARGE:  cpu time    0.9105: real time    0.9110
    --------------------------------------------
      LOOP:  cpu time   11.4687: real time   11.4742

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086107E-04  (-0.3500646E-05)
 number of electron     726.0000024 magnetization      -1.9997063
 augmentation part      112.4936926 magnetization      -0.7344309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.17288146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60193985
  PAW double counting   =     68468.10653711   -69445.29146567
  entropy T*S    EENTRO =        -0.00197096
  eigenvalues    EBANDS =     -7793.06412152
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78393282 eV

  energy without entropy =    -1134.78196186  energy(sigma->0) =    -1134.78294734


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




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


    POTLOK:  cpu time    0.7410: real time    0.7412
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5340: real time    6.5366
    CORREC:  cpu time    3.2085: real time    3.2105
    CHARGE:  cpu time    0.9078: real time    0.9081
    --------------------------------------------
      LOOP:  cpu time   11.4245: real time   11.4296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4001224E-05  (-0.7284218E-05)
 number of electron     726.0000024 magnetization      -1.9997972
 augmentation part      112.4937731 magnetization      -0.7344484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.13438944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60142710
  PAW double counting   =     68468.09548911   -69445.27805013
  entropy T*S    EENTRO =        -0.00199110
  eigenvalues    EBANDS =     -7793.10445379
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78393682 eV

  energy without entropy =    -1134.78194572  energy(sigma->0) =    -1134.78294127


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




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


    POTLOK:  cpu time    0.7595: real time    0.7600
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    6.5226: real time    6.5307
    CORREC:  cpu time    3.2219: real time    3.2233
    CHARGE:  cpu time    0.9074: real time    0.9079
    --------------------------------------------
      LOOP:  cpu time   11.4450: real time   11.4574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7318573E-05  (-0.3147725E-05)
 number of electron     726.0000024 magnetization      -1.9998331
 augmentation part      112.4938998 magnetization      -0.7343074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.16449584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60134104
  PAW double counting   =     68468.13685383   -69445.32185293
  entropy T*S    EENTRO =        -0.00199560
  eigenvalues    EBANDS =     -7793.07181043
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78394413 eV

  energy without entropy =    -1134.78194854  energy(sigma->0) =    -1134.78294634


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




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


    POTLOK:  cpu time    0.7368: real time    0.7376
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5606: real time    6.7076
    CORREC:  cpu time    3.1908: real time    3.1943
    CHARGE:  cpu time    0.9068: real time    0.9077
    --------------------------------------------
      LOOP:  cpu time   11.4281: real time   11.5924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2570341E-05  (-0.1635313E-05)
 number of electron     726.0000024 magnetization      -1.9998505
 augmentation part      112.4938457 magnetization      -0.7343165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.22509661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60163740
  PAW double counting   =     68468.18188542   -69445.37043211
  entropy T*S    EENTRO =        -0.00200786
  eigenvalues    EBANDS =     -7793.00795651
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78394671 eV

  energy without entropy =    -1134.78193884  energy(sigma->0) =    -1134.78294277


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




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


    POTLOK:  cpu time    0.7367: real time    0.7371
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5340: real time    6.5420
    CORREC:  cpu time    3.2212: real time    3.2250
    CHARGE:  cpu time    0.9319: real time    0.9333
    --------------------------------------------
      LOOP:  cpu time   11.4571: real time   11.4735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3118963E-05  (-0.2955139E-05)
 number of electron     726.0000024 magnetization      -1.9998479
 augmentation part      112.4936479 magnetization      -0.7344678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.22038490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60124537
  PAW double counting   =     68468.18236512   -69445.36873015
  entropy T*S    EENTRO =        -0.00202100
  eigenvalues    EBANDS =     -7793.01444870
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78394982 eV

  energy without entropy =    -1134.78192882  energy(sigma->0) =    -1134.78293932


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




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


    POTLOK:  cpu time    0.7365: real time    0.7434
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5670: real time    6.5767
    CORREC:  cpu time    3.2118: real time    3.2173
    CHARGE:  cpu time    0.9024: real time    0.9032
    --------------------------------------------
      LOOP:  cpu time   11.4513: real time   11.4810

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3079811E-05  (-0.4039143E-05)
 number of electron     726.0000024 magnetization      -1.9998485
 augmentation part      112.4935418 magnetization      -0.7344714

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.15647686
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60039531
  PAW double counting   =     68468.14103305   -69445.32087602
  entropy T*S    EENTRO =        -0.00202854
  eigenvalues    EBANDS =     -7793.08401868
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78395290 eV

  energy without entropy =    -1134.78192436  energy(sigma->0) =    -1134.78293863


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




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


    POTLOK:  cpu time    0.7371: real time    0.7375
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5189: real time    6.5574
    CORREC:  cpu time    3.1743: real time    3.1814
    CHARGE:  cpu time    0.9087: real time    0.9095
    --------------------------------------------
      LOOP:  cpu time   11.3724: real time   11.4218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4103968E-05  (-0.7927349E-05)
 number of electron     726.0000024 magnetization      -1.9999099
 augmentation part      112.4932865 magnetization      -0.7344783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.14162339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59993608
  PAW double counting   =     68468.12566195   -69445.30126697
  entropy T*S    EENTRO =        -0.00204949
  eigenvalues    EBANDS =     -7793.10264742
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78395701 eV

  energy without entropy =    -1134.78190752  energy(sigma->0) =    -1134.78293226


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




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


    POTLOK:  cpu time    0.7368: real time    0.7376
    SETDIJ:  cpu time    0.0322: real time    0.0323
    TRIAL :  cpu time    6.5293: real time    6.5632
    CORREC:  cpu time    3.1939: real time    3.2004
    CHARGE:  cpu time    0.9048: real time    0.9056
    --------------------------------------------
      LOOP:  cpu time   11.3982: real time   11.4430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8913426E-05  (-0.9358348E-06)
 number of electron     726.0000024 magnetization      -1.9999147
 augmentation part      112.4932256 magnetization      -0.7345161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.11676793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59882862
  PAW double counting   =     68468.09683465   -69445.26125126
  entropy T*S    EENTRO =        -0.00205491
  eigenvalues    EBANDS =     -7793.13757182
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78396592 eV

  energy without entropy =    -1134.78191101  energy(sigma->0) =    -1134.78293847


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




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


    POTLOK:  cpu time    0.7421: real time    0.7427
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5295: real time    6.5651
    CORREC:  cpu time    3.2028: real time    3.2060
    CHARGE:  cpu time    0.9054: real time    0.9064
    --------------------------------------------
      LOOP:  cpu time   11.4131: real time   11.4560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1779299E-05  (-0.2851488E-05)
 number of electron     726.0000024 magnetization      -1.9999164
 augmentation part      112.4931003 magnetization      -0.7346569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.10027937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59856023
  PAW double counting   =     68468.08579785   -69445.24799631
  entropy T*S    EENTRO =        -0.00206617
  eigenvalues    EBANDS =     -7793.15600650
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78396770 eV

  energy without entropy =    -1134.78190153  energy(sigma->0) =    -1134.78293462


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




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


    POTLOK:  cpu time    0.7509: real time    0.7518
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    6.6306: real time    6.6429
    CORREC:  cpu time    3.1611: real time    3.1847
    CHARGE:  cpu time    0.9063: real time    0.9078
    --------------------------------------------
      LOOP:  cpu time   11.4870: real time   11.5281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3000343E-05  (-0.2573361E-05)
 number of electron     726.0000024 magnetization      -1.9999257
 augmentation part      112.4932651 magnetization      -0.7346362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.04934475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59799586
  PAW double counting   =     68468.05691079   -69445.21521823
  entropy T*S    EENTRO =        -0.00206890
  eigenvalues    EBANDS =     -7793.21025950
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78397070 eV

  energy without entropy =    -1134.78190180  energy(sigma->0) =    -1134.78293625


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




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


    POTLOK:  cpu time    0.7363: real time    0.7372
    SETDIJ:  cpu time    0.0322: real time    0.0323
    TRIAL :  cpu time    6.5328: real time    6.5411
    CORREC:  cpu time    3.1963: real time    3.2008
    CHARGE:  cpu time    0.9040: real time    0.9049
    --------------------------------------------
      LOOP:  cpu time   11.4027: real time   11.4200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2615867E-05  (-0.3867849E-05)
 number of electron     726.0000024 magnetization      -1.9999444
 augmentation part      112.4938465 magnetization      -0.7344755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.07797400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59859289
  PAW double counting   =     68468.08646343   -69445.25052045
  entropy T*S    EENTRO =        -0.00208291
  eigenvalues    EBANDS =     -7793.17647758
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78397332 eV

  energy without entropy =    -1134.78189041  energy(sigma->0) =    -1134.78293186


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




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


    POTLOK:  cpu time    0.7369: real time    0.7374
    SETDIJ:  cpu time    0.0324: real time    0.0328
    TRIAL :  cpu time    6.5415: real time    6.5488
    CORREC:  cpu time    3.1826: real time    3.1859
    CHARGE:  cpu time    0.9104: real time    0.9114
    --------------------------------------------
      LOOP:  cpu time   11.4049: real time   11.4202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3950670E-05  (-0.1740870E-05)
 number of electron     726.0000024 magnetization      -1.9999504
 augmentation part      112.4939812 magnetization      -0.7345004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.19975357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60076253
  PAW double counting   =     68468.19612559   -69445.37992387
  entropy T*S    EENTRO =        -0.00209760
  eigenvalues    EBANDS =     -7793.03711634
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78397727 eV

  energy without entropy =    -1134.78187967  energy(sigma->0) =    -1134.78292847


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




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


    POTLOK:  cpu time    0.7371: real time    0.7387
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5235: real time    6.5344
    CORREC:  cpu time    3.2122: real time    3.2154
    CHARGE:  cpu time    0.9085: real time    0.9092
    --------------------------------------------
      LOOP:  cpu time   11.4148: real time   11.4341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3343564E-05  (-0.2418083E-05)
 number of electron     726.0000024 magnetization      -1.9999492
 augmentation part      112.4937938 magnetization      -0.7346410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.21359565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60120678
  PAW double counting   =     68468.21869033   -69445.40721766
  entropy T*S    EENTRO =        -0.00210998
  eigenvalues    EBANDS =     -7793.01897811
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78398061 eV

  energy without entropy =    -1134.78187063  energy(sigma->0) =    -1134.78292562


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




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


    POTLOK:  cpu time    0.9158: real time    0.9166
    SETDIJ:  cpu time    0.0462: real time    0.0466
    TRIAL :  cpu time    6.6446: real time    6.6623
    CORREC:  cpu time    3.1770: real time    3.1841
    CHARGE:  cpu time    0.9045: real time    0.9052
    --------------------------------------------
      LOOP:  cpu time   11.6892: real time   11.7188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2509405E-05  (-0.2431217E-05)
 number of electron     726.0000024 magnetization      -1.9999474
 augmentation part      112.4936621 magnetization      -0.7346575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.15460074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60042762
  PAW double counting   =     68468.17987917   -69445.36218790
  entropy T*S    EENTRO =        -0.00211834
  eigenvalues    EBANDS =     -7793.08340258
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78398312 eV

  energy without entropy =    -1134.78186478  energy(sigma->0) =    -1134.78292395


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




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


    POTLOK:  cpu time    0.7418: real time    0.7427
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    6.5474: real time    6.7276
    CORREC:  cpu time    3.1889: real time    3.1929
    CHARGE:  cpu time    0.9073: real time    0.9081
    --------------------------------------------
      LOOP:  cpu time   11.4193: real time   11.6080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2472945E-05  (-0.3036421E-05)
 number of electron     726.0000024 magnetization      -1.9999572
 augmentation part      112.4934624 magnetization      -0.7346020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.13606224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59999025
  PAW double counting   =     68468.16030534   -69445.33746034
  entropy T*S    EENTRO =        -0.00213170
  eigenvalues    EBANDS =     -7793.10665156
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78398559 eV

  energy without entropy =    -1134.78185390  energy(sigma->0) =    -1134.78291975


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




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


    POTLOK:  cpu time    0.7372: real time    0.7380
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5279: real time    6.5700
    CORREC:  cpu time    3.2050: real time    3.2093
    CHARGE:  cpu time    0.9148: real time    0.9186
    --------------------------------------------
      LOOP:  cpu time   11.4179: real time   11.4940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3217385E-05  (-0.3265707E-05)
 number of electron     726.0000024 magnetization      -1.9999655
 augmentation part      112.4930963 magnetization      -0.7347233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.13518451
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59951299
  PAW double counting   =     68468.14121084   -69445.30950665
  entropy T*S    EENTRO =        -0.00216001
  eigenvalues    EBANDS =     -7793.11590110
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78398881 eV

  energy without entropy =    -1134.78182880  energy(sigma->0) =    -1134.78290880


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




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


    POTLOK:  cpu time    0.7499: real time    0.7508
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    6.5017: real time    6.5292
    CORREC:  cpu time    3.1484: real time    3.1827
    CHARGE:  cpu time    0.8953: real time    0.8981
    --------------------------------------------
      LOOP:  cpu time   11.3288: real time   11.5222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6105220E-05  (-0.1405282E-05)
 number of electron     726.0000024 magnetization      -1.9999661
 augmentation part      112.4930404 magnetization      -0.7348160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.06774844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59827120
  PAW double counting   =     68468.08371585   -69445.23803865
  entropy T*S    EENTRO =        -0.00216847
  eigenvalues    EBANDS =     -7793.19604616
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78399492 eV

  energy without entropy =    -1134.78182645  energy(sigma->0) =    -1134.78291068


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




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


    POTLOK:  cpu time    0.7392: real time    0.7404
    SETDIJ:  cpu time    0.0327: real time    0.0329
    TRIAL :  cpu time    6.5088: real time    6.5340
    CORREC:  cpu time    3.1815: real time    3.1917
    CHARGE:  cpu time    0.9085: real time    0.9117
    --------------------------------------------
      LOOP:  cpu time   11.3716: real time   11.4151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1455453E-05  (-0.2104220E-05)
 number of electron     726.0000024 magnetization      -1.9999705
 augmentation part      112.4933933 magnetization      -0.7347445

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.03669370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59795730
  PAW double counting   =     68468.06900420   -69445.22184455
  entropy T*S    EENTRO =        -0.00217227
  eigenvalues    EBANDS =     -7793.22826246
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78399637 eV

  energy without entropy =    -1134.78182411  energy(sigma->0) =    -1134.78291024


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




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


    POTLOK:  cpu time    0.7544: real time    0.7562
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5180: real time    6.6790
    CORREC:  cpu time    3.1557: real time    3.1640
    CHARGE:  cpu time    0.9079: real time    0.9096
    --------------------------------------------
      LOOP:  cpu time   11.3691: real time   11.5538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117646E-05  (-0.4530919E-05)
 number of electron     726.0000024 magnetization      -1.9999788
 augmentation part      112.4944020 magnetization      -0.7345660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.09654753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59904789
  PAW double counting   =     68468.13126102   -69445.29711907
  entropy T*S    EENTRO =        -0.00220237
  eigenvalues    EBANDS =     -7793.15647984
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78399849 eV

  energy without entropy =    -1134.78179612  energy(sigma->0) =    -1134.78289731


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




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


    POTLOK:  cpu time    0.7307: real time    0.7577
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5082: real time    6.5273
    CORREC:  cpu time    3.2898: real time    3.3027
    CHARGE:  cpu time    0.9086: real time    0.9095
    --------------------------------------------
      LOOP:  cpu time   11.4707: real time   11.5397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4521527E-05  (-0.1599101E-05)
 number of electron     726.0000024 magnetization      -1.9999808
 augmentation part      112.4945168 magnetization      -0.7346409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.26287500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60209152
  PAW double counting   =     68468.30966132   -69445.51259085
  entropy T*S    EENTRO =        -0.00222344
  eigenvalues    EBANDS =     -7792.95609891
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78400301 eV

  energy without entropy =    -1134.78177957  energy(sigma->0) =    -1134.78289129


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




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


    POTLOK:  cpu time    0.7681: real time    0.7731
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    6.4895: real time    6.5356
    CORREC:  cpu time    3.1986: real time    3.2071
    CHARGE:  cpu time    0.9049: real time    0.9071
    --------------------------------------------
      LOOP:  cpu time   11.3961: real time   11.4595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2117275E-05  (-0.3140839E-05)
 number of electron     726.0000024 magnetization      -1.9999836
 augmentation part      112.4944556 magnetization      -0.7347428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.25788734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60227569
  PAW double counting   =     68468.32591580   -69445.53352368
  entropy T*S    EENTRO =        -0.00225429
  eigenvalues    EBANDS =     -7792.95657346
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78400513 eV

  energy without entropy =    -1134.78175084  energy(sigma->0) =    -1134.78287798


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




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


    POTLOK:  cpu time    0.7426: real time    0.7442
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5426: real time    6.5566
    CORREC:  cpu time    3.1578: real time    3.1966
    CHARGE:  cpu time    0.9065: real time    0.9097
    --------------------------------------------
      LOOP:  cpu time   11.3830: real time   11.4431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3618014E-05  (-0.2527791E-05)
 number of electron     726.0000024 magnetization      -1.9999863
 augmentation part      112.4943792 magnetization      -0.7347488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.22911313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60198223
  PAW double counting   =     68468.31696448   -69445.52213457
  entropy T*S    EENTRO =        -0.00227628
  eigenvalues    EBANDS =     -7792.98746476
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78400875 eV

  energy without entropy =    -1134.78173246  energy(sigma->0) =    -1134.78287060


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




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


    POTLOK:  cpu time    0.7374: real time    0.7392
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5907: real time    6.6291
    CORREC:  cpu time    3.1930: real time    3.2006
    CHARGE:  cpu time    0.9068: real time    0.9128
    --------------------------------------------
      LOOP:  cpu time   11.4611: real time   11.5174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2690038E-05  (-0.5187962E-05)
 number of electron     726.0000024 magnetization      -1.9999916
 augmentation part      112.4939496 magnetization      -0.7348532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.22523816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60183508
  PAW double counting   =     68468.31264002   -69445.51399541
  entropy T*S    EENTRO =        -0.00233006
  eigenvalues    EBANDS =     -7792.99498798
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78401144 eV

  energy without entropy =    -1134.78168138  energy(sigma->0) =    -1134.78284641


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




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


    POTLOK:  cpu time    0.7381: real time    0.7406
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5319: real time    6.5457
    CORREC:  cpu time    3.1739: real time    3.1952
    CHARGE:  cpu time    0.9054: real time    0.9078
    --------------------------------------------
      LOOP:  cpu time   11.3837: real time   11.4252

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5025293E-05  (-0.1250081E-05)
 number of electron     726.0000024 magnetization      -1.9999927
 augmentation part      112.4937732 magnetization      -0.7349326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.16410132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60065681
  PAW double counting   =     68468.25633876   -69445.43980363
  entropy T*S    EENTRO =        -0.00234791
  eigenvalues    EBANDS =     -7793.07278832
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78401646 eV

  energy without entropy =    -1134.78166856  energy(sigma->0) =    -1134.78284251


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




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


    POTLOK:  cpu time    0.7377: real time    0.7388
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5239: real time    6.5389
    CORREC:  cpu time    3.1800: real time    3.1875
    CHARGE:  cpu time    0.9065: real time    0.9082
    --------------------------------------------
      LOOP:  cpu time   11.3818: real time   11.4094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1886634E-05  (-0.2311339E-05)
 number of electron     726.0000024 magnetization      -1.9999930
 augmentation part      112.4936970 magnetization      -0.7349762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.12678940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.60007399
  PAW double counting   =     68468.22795379   -69445.40467655
  entropy T*S    EENTRO =        -0.00235179
  eigenvalues    EBANDS =     -7793.11624357
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78401835 eV

  energy without entropy =    -1134.78166656  energy(sigma->0) =    -1134.78284245


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




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


    POTLOK:  cpu time    0.7400: real time    0.7407
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5218: real time    6.5444
    CORREC:  cpu time    3.1904: real time    3.2038
    CHARGE:  cpu time    0.9092: real time    0.9109
    --------------------------------------------
      LOOP:  cpu time   11.3950: real time   11.4359

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2334069E-05  (-0.4074202E-06)
 number of electron     726.0000024 magnetization      -1.9999932
 augmentation part      112.4937393 magnetization      -0.7349163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.10644961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59975214
  PAW double counting   =     68468.21406313   -69445.38822586
  entropy T*S    EENTRO =        -0.00234739
  eigenvalues    EBANDS =     -7793.13882000
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78402068 eV

  energy without entropy =    -1134.78167330  energy(sigma->0) =    -1134.78284699


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




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


    POTLOK:  cpu time    0.7363: real time    0.7377
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5495: real time    6.5688
    CORREC:  cpu time    3.1830: real time    3.1894
    CHARGE:  cpu time    0.9067: real time    0.9093
    --------------------------------------------
      LOOP:  cpu time   11.4086: real time   11.4433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3959067E-06  (-0.2410405E-06)
 number of electron     726.0000024 magnetization      -1.9999934
 augmentation part      112.4936892 magnetization      -0.7349097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       529.49499094
  Ewald energy   TEWEN  =     31587.54302833
  -Hartree energ DENC   =    -72304.12652523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2810.59992581
  PAW double counting   =     68468.22493767   -69445.40035322
  entropy T*S    EENTRO =        -0.00234768
  eigenvalues    EBANDS =     -7793.11767001
  atomic energy  EATOM  =     45011.99999202
  ---------------------------------------------------
  free energy    TOTEN  =     -1134.78402108 eV

  energy without entropy =    -1134.78167340  energy(sigma->0) =    -1134.78284724


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


  average scaling for gradient   0.6833


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -93.9893       2 -93.9807       3 -93.9681       4 -93.9753       5 -93.9552
       6 -93.9627       7 -93.9479       8 -93.9481       9 -94.3538      10 -94.3119
      11 -94.3201      12 -95.6211      13 -40.2928      14 -40.2928      15 -40.2829
      16 -40.2951      17 -40.3056      18 -40.2966      19 -40.2763      20 -40.2719
      21 -40.2968      22 -40.3052      23 -40.3055      24 -40.2971      25 -40.1777
      26 -40.2979      27 -40.2983      28 -40.3064      29 -40.3136      30 -40.1938
      31 -40.1979      32 -40.3172      33 -40.2932      34 -40.2815      35 -40.3090
      36 -40.1904      37 -60.0501      38 -60.0590      39 -60.0599      40 -60.0591
      41 -60.0557      42 -60.0567      43 -60.0432      44 -60.0339      45 -60.0484
      46 -60.0494      47 -60.0438      48 -60.0400      49 -59.9576      50 -59.9652
      51 -60.0437      52 -60.0476      53 -60.0414      54 -60.0325      55 -59.9597
      56 -59.9588      57 -59.9750      58 -59.9744      59 -59.9580      60 -59.9538
      61 -57.5934      62 -57.6087      63 -57.6143      64 -57.6134      65 -57.6269
      66 -57.6275      67 -57.5896      68 -57.5736      69 -57.6248      70 -57.6256
      71 -57.6137      72 -57.6104      73 -57.5529      74 -57.5675      75 -57.6226
      76 -57.6258      77 -57.6068      78 -57.5917      79 -57.5615      80 -57.5613
      81 -57.5938      82 -57.5930      83 -57.5435      84 -57.5415      85 -57.4005
      86 -57.4007      87 -57.3944      88 -57.3970      89 -57.4192      90 -57.4176
      91 -57.3726      92 -57.3709      93 -57.4156      94 -57.4193      95 -57.4145
      96 -57.4108      97 -57.3171      98 -57.3787      99 -57.4166     100 -57.4201
     101 -57.4069     102 -57.3451     103 -57.3463     104 -57.4078     105 -57.3978
     106 -57.3930     107 -57.3968     108 -57.3340     109 -79.0516     110 -79.0516
     111 -79.0494     112 -79.0476     113 -79.0381     114 -79.0386     115 -79.0343
     116 -79.0342     117 -79.0272     118 -79.0324     119 -79.0289     120 -79.0251
     121 -78.8982     122 -78.9361     123 -79.0264     124 -79.0230     125 -79.0089
     126 -79.0310     127 -79.0817     128 -78.7295     129 -78.9129     130 -78.9360
     131 -79.0895     132 -78.7362     133 -79.0556     134 -79.0507     135 -79.0564
     136 -79.0338     137 -79.0411     138 -79.0361     139 -79.0449     140 -79.0224
     141 -79.0230     142 -79.0266     143 -79.0244     144 -79.0245     145 -78.7367
     146 -79.0834     147 -79.0292     148 -79.0297     149 -79.0216     150 -79.0257
     151 -78.9333     152 -78.9134     153 -78.7297     154 -79.0834     155 -78.9320
     156 -78.9119     157 -78.2826
 
 
 
 E-fermi :  -2.5369     XC(G=0):  -4.1658     alpha+bet : -3.0421


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6135      1.00000
      2     -25.5998      1.00000
      3     -25.5887      1.00000
      4     -25.5864      1.00000
      5     -25.5429      1.00000
      6     -25.4923      1.00000
      7     -25.4002      1.00000
      8     -25.3921      1.00000
      9     -25.3820      1.00000
     10     -25.3796      1.00000
     11     -25.3624      1.00000
     12     -25.3477      1.00000
     13     -25.3412      1.00000
     14     -25.3380      1.00000
     15     -25.3348      1.00000
     16     -25.3182      1.00000
     17     -25.2895      1.00000
     18     -25.2671      1.00000
     19     -25.2544      1.00000
     20     -25.2425      1.00000
     21     -25.2338      1.00000
     22     -25.2306      1.00000
     23     -25.2147      1.00000
     24     -25.1575      1.00000
     25     -23.3749      1.00000
     26     -23.3600      1.00000
     27     -23.3487      1.00000
     28     -23.3470      1.00000
     29     -23.2821      1.00000
     30     -23.2211      1.00000
     31     -23.1652      1.00000
     32     -23.1547      1.00000
     33     -23.1466      1.00000
     34     -23.1449      1.00000
     35     -23.1273      1.00000
     36     -23.1117      1.00000
     37     -23.1004      1.00000
     38     -23.0976      1.00000
     39     -23.0835      1.00000
     40     -23.0655      1.00000
     41     -23.0587      1.00000
     42     -23.0454      1.00000
     43     -23.0358      1.00000
     44     -23.0335      1.00000
     45     -23.0260      1.00000
     46     -23.0078      1.00000
     47     -22.9957      1.00000
     48     -22.9305      1.00000
     49     -19.9725      1.00000
     50     -19.9613      1.00000
     51     -19.9582      1.00000
     52     -19.9568      1.00000
     53     -19.9441      1.00000
     54     -19.9382      1.00000
     55     -19.9376      1.00000
     56     -19.9337      1.00000
     57     -19.0112      1.00000
     58     -17.5150      1.00000
     59     -17.5086      1.00000
     60     -17.4898      1.00000
     61     -17.4808      1.00000
     62     -17.4646      1.00000
     63     -17.4624      1.00000
     64     -17.4608      1.00000
     65     -17.4585      1.00000
     66     -17.4520      1.00000
     67     -17.4473      1.00000
     68     -17.4415      1.00000
     69     -17.4381      1.00000
     70     -17.4331      1.00000
     71     -17.4214      1.00000
     72     -17.4173      1.00000
     73     -17.4089      1.00000
     74     -14.4256      1.00000
     75     -14.4207      1.00000
     76     -14.4014      1.00000
     77     -14.3812      1.00000
     78     -14.3611      1.00000
     79     -14.2967      1.00000
     80     -14.2914      1.00000
     81     -14.2883      1.00000
     82     -14.2820      1.00000
     83     -14.2706      1.00000
     84     -14.2672      1.00000
     85     -14.2625      1.00000
     86     -14.2584      1.00000
     87     -14.2454      1.00000
     88     -14.2373      1.00000
     89     -14.2305      1.00000
     90     -14.0808      1.00000
     91     -13.8008      1.00000
     92     -13.7845      1.00000
     93     -13.7536      1.00000
     94     -13.6986      1.00000
     95     -13.6895      1.00000
     96     -13.6616      1.00000
     97     -13.6487      1.00000
     98     -11.9360      1.00000
     99     -11.9125      1.00000
    100     -11.7934      1.00000
    101     -11.7784      1.00000
    102     -11.7602      1.00000
    103     -11.5470      1.00000
    104     -11.5377      1.00000
    105     -11.5305      1.00000
    106     -11.5113      1.00000
    107     -11.4890      1.00000
    108     -11.4696      1.00000
    109     -11.4636      1.00000
    110     -11.4517      1.00000
    111     -11.4382      1.00000
    112     -11.4212      1.00000
    113     -11.3978      1.00000
    114     -11.2845      1.00000
    115     -11.2805      1.00000
    116     -11.2398      1.00000
    117     -11.1437      1.00000
    118     -10.9919      1.00000
    119     -10.9815      1.00000
    120     -10.9664      1.00000
    121     -10.9631      1.00000
    122     -10.9541      1.00000
    123     -10.9526      1.00000
    124     -10.9354      1.00000
    125     -10.9273      1.00000
    126     -10.9059      1.00000
    127     -10.8136      1.00000
    128     -10.7818      1.00000
    129     -10.6934      1.00000
    130     -10.6824      1.00000
    131     -10.6556      1.00000
    132     -10.6369      1.00000
    133     -10.3905      1.00000
    134     -10.3679      1.00000
    135     -10.3354      1.00000
    136     -10.2570      1.00000
    137     -10.1635      1.00000
    138     -10.1158      1.00000
    139     -10.0993      1.00000
    140     -10.0885      1.00000
    141     -10.0815      1.00000
    142     -10.0529      1.00000
    143     -10.0438      1.00000
    144     -10.0069      1.00000
    145      -9.9940      1.00000
    146      -9.9757      1.00000
    147      -9.9203      1.00000
    148      -9.8843      1.00000
    149      -9.8797      1.00000
    150      -9.8291      1.00000
    151      -9.8008      1.00000
    152      -9.7934      1.00000
    153      -9.7831      1.00000
    154      -9.7780      1.00000
    155      -9.7729      1.00000
    156      -9.7564      1.00000
    157      -9.7538      1.00000
    158      -9.7496      1.00000
    159      -9.7473      1.00000
    160      -9.7329      1.00000
    161      -9.7278      1.00000
    162      -9.7218      1.00000
    163      -9.7120      1.00000
    164      -9.7095      1.00000
    165      -9.6995      1.00000
    166      -9.6965      1.00000
    167      -9.6830      1.00000
    168      -9.6406      1.00000
    169      -9.6325      1.00000
    170      -9.5962      1.00000
    171      -9.5861      1.00000
    172      -9.5630      1.00000
    173      -9.5226      1.00000
    174      -9.5094      1.00000
    175      -9.4801      1.00000
    176      -9.4656      1.00000
    177      -9.3616      1.00000
    178      -9.3424      1.00000
    179      -9.3371      1.00000
    180      -9.2047      1.00000
    181      -9.1976      1.00000
    182      -9.1828      1.00000
    183      -9.1750      1.00000
    184      -9.1621      1.00000
    185      -9.1445      1.00000
    186      -9.1338      1.00000
    187      -9.1265      1.00000
    188      -9.0695      1.00000
    189      -9.0425      1.00000
    190      -9.0284      1.00000
    191      -9.0218      1.00000
    192      -9.0108      1.00000
    193      -9.0060      1.00000
    194      -8.9913      1.00000
    195      -8.9736      1.00000
    196      -8.8381      1.00000
    197      -8.8348      1.00000
    198      -8.8227      1.00000
    199      -8.5449      1.00000
    200      -8.5394      1.00000
    201      -8.5234      1.00000
    202      -7.6618      1.00000
    203      -7.5542      1.00000
    204      -7.5507      1.00000
    205      -7.5460      1.00000
    206      -7.5325      1.00000
    207      -7.5064      1.00000
    208      -7.4791      1.00000
    209      -7.3926      1.00000
    210      -7.3741      1.00000
    211      -7.3690      1.00000
    212      -7.3624      1.00000
    213      -7.3217      1.00000
    214      -7.2817      1.00000
    215      -7.2802      1.00000
    216      -7.2737      1.00000
    217      -7.2668      1.00000
    218      -7.2593      1.00000
    219      -7.2579      1.00000
    220      -7.2506      1.00000
    221      -7.2466      1.00000
    222      -7.2448      1.00000
    223      -7.1950      1.00000
    224      -7.1909      1.00000
    225      -7.1898      1.00000
    226      -7.1883      1.00000
    227      -7.1528      1.00000
    228      -7.1399      1.00000
    229      -7.1145      1.00000
    230      -7.0975      1.00000
    231      -7.0941      1.00000
    232      -7.0782      1.00000
    233      -7.0748      1.00000
    234      -7.0181      1.00000
    235      -6.9280      1.00000
    236      -6.7304      1.00000
    237      -6.7094      1.00000
    238      -6.6950      1.00000
    239      -6.6697      1.00000
    240      -6.6591      1.00000
    241      -6.6514      1.00000
    242      -6.6339      1.00000
    243      -6.5675      1.00000
    244      -6.4230      1.00000
    245      -6.4154      1.00000
    246      -6.4079      1.00000
    247      -6.3937      1.00000
    248      -6.2155      1.00000
    249      -6.0436      1.00000
    250      -6.0241      1.00000
    251      -5.9985      1.00000
    252      -5.9958      1.00000
    253      -5.9679      1.00000
    254      -5.9607      1.00000
    255      -5.9417      1.00000
    256      -5.9323      1.00000
    257      -5.9305      1.00000
    258      -5.9296      1.00000
    259      -5.9252      1.00000
    260      -5.9162      1.00000
    261      -5.9155      1.00000
    262      -5.9055      1.00000
    263      -5.9019      1.00000
    264      -5.8799      1.00000
    265      -5.8659      1.00000
    266      -5.8547      1.00000
    267      -5.8504      1.00000
    268      -5.8446      1.00000
    269      -5.8188      1.00000
    270      -5.8037      1.00000
    271      -5.7962      1.00000
    272      -5.7866      1.00000
    273      -5.7735      1.00000
    274      -5.7700      1.00000
    275      -5.7645      1.00000
    276      -5.7595      1.00000
    277      -5.7576      1.00000
    278      -5.7475      1.00000
    279      -5.7274      1.00000
    280      -5.7087      1.00000
    281      -5.5062      1.00000
    282      -5.4696      1.00000
    283      -5.4540      1.00000
    284      -5.4307      1.00000
    285      -5.4169      1.00000
    286      -5.4116      1.00000
    287      -5.4028      1.00000
    288      -5.3898      1.00000
    289      -5.3844      1.00000
    290      -5.3647      1.00000
    291      -5.3608      1.00000
    292      -5.3518      1.00000
    293      -5.3481      1.00000
    294      -5.2984      1.00000
    295      -5.2771      1.00000
    296      -5.1559      1.00000
    297      -5.1364      1.00000
    298      -5.1328      1.00000
    299      -5.0915      1.00000
    300      -5.0821      1.00000
    301      -5.0681      1.00000
    302      -5.0507      1.00000
    303      -5.0267      1.00000
    304      -4.9671      1.00000
    305      -4.9041      1.00000
    306      -4.8989      1.00000
    307      -4.8946      1.00000
    308      -4.8256      1.00000
    309      -4.8216      1.00000
    310      -4.8189      1.00000
    311      -4.8070      1.00000
    312      -4.7973      1.00000
    313      -4.7937      1.00000
    314      -4.7842      1.00000
    315      -4.7489      1.00000
    316      -4.6864      1.00000
    317      -4.6645      1.00000
    318      -4.6061      1.00000
    319      -4.5993      1.00000
    320      -4.5989      1.00000
    321      -4.5903      1.00000
    322      -4.5857      1.00000
    323      -4.5846      1.00000
    324      -4.4339      1.00000
    325      -4.3003      1.00000
    326      -4.1571      1.00000
    327      -4.0912      1.00000
    328      -4.0486      1.00000
    329      -4.0404      1.00000
    330      -3.8721      1.00000
    331      -3.8626      1.00000
    332      -3.8517      1.00000
    333      -3.8423      1.00000
    334      -3.8424      1.00000
    335      -3.8344      1.00000
    336      -3.8337      1.00000
    337      -3.8274      1.00000
    338      -3.8255      1.00000
    339      -3.8191      1.00000
    340      -3.7961      1.00000
    341      -3.7533      1.00000
    342      -3.7207      1.00000
    343      -3.7131      1.00000
    344      -3.7108      1.00000
    345      -3.6609      1.00000
    346      -3.4940      1.00000
    347      -3.4841      1.00000
    348      -3.4759      1.00000
    349      -3.4703      1.00000
    350      -3.1592      1.00000
    351      -3.1520      1.00000
    352      -3.1494      1.00000
    353      -3.1446      1.00000
    354      -3.1408      1.00000
    355      -3.1359      1.00000
    356      -3.1330      1.00000
    357      -3.1286      1.00000
    358      -2.5725      1.00000
    359      -2.5598      0.99941
    360      -2.5546      0.99420
    361      -2.5528      0.98626
    362      -2.5476      0.93649
    363      -2.5268      0.08365
    364      -2.4677      0.00000
    365      -2.1924      0.00000
    366      -2.1694      0.00000
    367      -1.9822      0.00000
    368      -1.8883      0.00000
    369      -1.8778      0.00000
    370      -1.8748      0.00000
    371      -1.8500      0.00000
    372      -1.6914      0.00000
    373      -1.6554      0.00000
    374      -1.6189      0.00000
    375      -1.5792      0.00000
    376      -1.5634      0.00000
    377      -0.7822      0.00000
    378      -0.7807      0.00000
    379      -0.7734      0.00000
    380      -0.7523      0.00000
    381      -0.7398      0.00000
    382      -0.7368      0.00000
    383      -0.7327      0.00000
    384      -0.7202      0.00000
    385      -0.7128      0.00000
    386      -0.7077      0.00000
    387      -0.6964      0.00000
    388      -0.6848      0.00000
    389      -0.6814      0.00000
    390      -0.5696      0.00000
    391      -0.5567      0.00000
    392      -0.5337      0.00000
    393       0.2121      0.00000
    394       0.2235      0.00000
    395       0.2855      0.00000
    396       0.3145      0.00000
    397       0.3452      0.00000
    398       0.5107      0.00000
    399       0.5337      0.00000
    400       0.5641      0.00000
    401       1.2657      0.00000
    402       1.7178      0.00000
    403       1.9014      0.00000
    404       1.9335      0.00000
    405       1.9737      0.00000
    406       1.9862      0.00000
    407       2.0274      0.00000
    408       2.0466      0.00000
    409       2.0870      0.00000
    410       2.1500      0.00000
    411       2.1723      0.00000
    412       2.1904      0.00000
    413       2.2034      0.00000
    414       2.2295      0.00000
    415       2.2947      0.00000
    416       2.4388      0.00000
    417       2.4649      0.00000
    418       2.4916      0.00000
    419       2.4919      0.00000
    420       2.4985      0.00000
    421       2.5368      0.00000
    422       2.5537      0.00000
    423       2.5567      0.00000
    424       2.5766      0.00000
    425       2.5837      0.00000
    426       2.5914      0.00000
    427       2.6019      0.00000
    428       2.6378      0.00000
    429       2.6645      0.00000
    430       2.6943      0.00000
    431       2.7203      0.00000
    432       2.7240      0.00000
    433       2.8072      0.00000
    434       2.8446      0.00000
    435       2.8769      0.00000
    436       2.9218      0.00000
    437       2.9447      0.00000
    438       2.9867      0.00000
    439       3.0261      0.00000
    440       3.0582      0.00000
    441       3.1079      0.00000
    442       3.1762      0.00000
    443       3.2400      0.00000
    444       3.2612      0.00000
    445       3.3182      0.00000
    446       3.3404      0.00000
    447       3.3544      0.00000
    448       3.4225      0.00000
    449       3.4460      0.00000
    450       3.6419      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6137      1.00000
      2     -25.5991      1.00000
      3     -25.5882      1.00000
      4     -25.5860      1.00000
      5     -25.5533      1.00000
      6     -25.5004      1.00000
      7     -25.4032      1.00000
      8     -25.3872      1.00000
      9     -25.3799      1.00000
     10     -25.3765      1.00000
     11     -25.3593      1.00000
     12     -25.3527      1.00000
     13     -25.3497      1.00000
     14     -25.3405      1.00000
     15     -25.3378      1.00000
     16     -25.3302      1.00000
     17     -25.3000      1.00000
     18     -25.2764      1.00000
     19     -25.2538      1.00000
     20     -25.2426      1.00000
     21     -25.2340      1.00000
     22     -25.2310      1.00000
     23     -25.2217      1.00000
     24     -25.1704      1.00000
     25     -23.3753      1.00000
     26     -23.3598      1.00000
     27     -23.3481      1.00000
     28     -23.3464      1.00000
     29     -23.3093      1.00000
     30     -23.2274      1.00000
     31     -23.1694      1.00000
     32     -23.1535      1.00000
     33     -23.1437      1.00000
     34     -23.1405      1.00000
     35     -23.1230      1.00000
     36     -23.1119      1.00000
     37     -23.1092      1.00000
     38     -23.1032      1.00000
     39     -23.1015      1.00000
     40     -23.0905      1.00000
     41     -23.0577      1.00000
     42     -23.0450      1.00000
     43     -23.0362      1.00000
     44     -23.0340      1.00000
     45     -23.0306      1.00000
     46     -23.0156      1.00000
     47     -23.0125      1.00000
     48     -22.9388      1.00000
     49     -21.1330      1.00000
     50     -19.9724      1.00000
     51     -19.9607      1.00000
     52     -19.9580      1.00000
     53     -19.9560      1.00000
     54     -19.9466      1.00000
     55     -19.9413      1.00000
     56     -19.9413      1.00000
     57     -19.9376      1.00000
     58     -17.5152      1.00000
     59     -17.5078      1.00000
     60     -17.4900      1.00000
     61     -17.4804      1.00000
     62     -17.4705      1.00000
     63     -17.4644      1.00000
     64     -17.4595      1.00000
     65     -17.4584      1.00000
     66     -17.4502      1.00000
     67     -17.4484      1.00000
     68     -17.4421      1.00000
     69     -17.4417      1.00000
     70     -17.4333      1.00000
     71     -17.4309      1.00000
     72     -17.4258      1.00000
     73     -17.4172      1.00000
     74     -14.4259      1.00000
     75     -14.4201      1.00000
     76     -14.4010      1.00000
     77     -14.3804      1.00000
     78     -14.3747      1.00000
     79     -14.2938      1.00000
     80     -14.2912      1.00000
     81     -14.2858      1.00000
     82     -14.2811      1.00000
     83     -14.2748      1.00000
     84     -14.2718      1.00000
     85     -14.2665      1.00000
     86     -14.2632      1.00000
     87     -14.2493      1.00000
     88     -14.2412      1.00000
     89     -14.2331      1.00000
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     91     -13.7957      1.00000
     92     -13.7865      1.00000
     93     -13.7700      1.00000
     94     -13.6941      1.00000
     95     -13.6843      1.00000
     96     -13.6770      1.00000
     97     -13.6632      1.00000
     98     -11.9385      1.00000
     99     -11.9120      1.00000
    100     -11.7980      1.00000
    101     -11.7814      1.00000
    102     -11.7517      1.00000
    103     -11.5435      1.00000
    104     -11.5383      1.00000
    105     -11.5303      1.00000
    106     -11.5107      1.00000
    107     -11.4983      1.00000
    108     -11.4792      1.00000
    109     -11.4651      1.00000
    110     -11.4578      1.00000
    111     -11.4476      1.00000
    112     -11.4282      1.00000
    113     -11.3922      1.00000
    114     -11.2892      1.00000
    115     -11.2828      1.00000
    116     -11.2624      1.00000
    117     -11.1488      1.00000
    118     -10.9895      1.00000
    119     -10.9777      1.00000
    120     -10.9712      1.00000
    121     -10.9612      1.00000
    122     -10.9592      1.00000
    123     -10.9553      1.00000
    124     -10.9358      1.00000
    125     -10.9277      1.00000
    126     -10.9053      1.00000
    127     -10.8611      1.00000
    128     -10.7964      1.00000
    129     -10.6882      1.00000
    130     -10.6782      1.00000
    131     -10.6725      1.00000
    132     -10.6581      1.00000
    133     -10.4141      1.00000
    134     -10.3927      1.00000
    135     -10.3357      1.00000
    136     -10.2773      1.00000
    137     -10.1565      1.00000
    138     -10.1165      1.00000
    139     -10.1010      1.00000
    140     -10.0901      1.00000
    141     -10.0798      1.00000
    142     -10.0667      1.00000
    143     -10.0649      1.00000
    144     -10.0218      1.00000
    145     -10.0183      1.00000
    146      -9.9761      1.00000
    147      -9.9205      1.00000
    148      -9.8848      1.00000
    149      -9.8803      1.00000
    150      -9.8315      1.00000
    151      -9.8027      1.00000
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    155      -9.7757      1.00000
    156      -9.7620      1.00000
    157      -9.7521      1.00000
    158      -9.7475      1.00000
    159      -9.7454      1.00000
    160      -9.7383      1.00000
    161      -9.7273      1.00000
    162      -9.7244      1.00000
    163      -9.7138      1.00000
    164      -9.7104      1.00000
    165      -9.7084      1.00000
    166      -9.6898      1.00000
    167      -9.6846      1.00000
    168      -9.6719      1.00000
    169      -9.6566      1.00000
    170      -9.5974      1.00000
    171      -9.5893      1.00000
    172      -9.5687      1.00000
    173      -9.5228      1.00000
    174      -9.5093      1.00000
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    176      -9.4671      1.00000
    177      -9.3611      1.00000
    178      -9.3434      1.00000
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    180      -9.2043      1.00000
    181      -9.1949      1.00000
    182      -9.1841      1.00000
    183      -9.1828      1.00000
    184      -9.1657      1.00000
    185      -9.1471      1.00000
    186      -9.1368      1.00000
    187      -9.1295      1.00000
    188      -9.0733      1.00000
    189      -9.0402      1.00000
    190      -9.0247      1.00000
    191      -9.0228      1.00000
    192      -9.0213      1.00000
    193      -9.0078      1.00000
    194      -8.9999      1.00000
    195      -8.9830      1.00000
    196      -8.8372      1.00000
    197      -8.8356      1.00000
    198      -8.8263      1.00000
    199      -8.5449      1.00000
    200      -8.5385      1.00000
    201      -8.5296      1.00000
    202      -8.1001      1.00000
    203      -7.6605      1.00000
    204      -7.5685      1.00000
    205      -7.5601      1.00000
    206      -7.5501      1.00000
    207      -7.5447      1.00000
    208      -7.5364      1.00000
    209      -7.4943      1.00000
    210      -7.4860      1.00000
    211      -7.4795      1.00000
    212      -7.3910      1.00000
    213      -7.3725      1.00000
    214      -7.3712      1.00000
    215      -7.3503      1.00000
    216      -7.3276      1.00000
    217      -7.2764      1.00000
    218      -7.2736      1.00000
    219      -7.2633      1.00000
    220      -7.2619      1.00000
    221      -7.2583      1.00000
    222      -7.2496      1.00000
    223      -7.2438      1.00000
    224      -7.2247      1.00000
    225      -7.2127      1.00000
    226      -7.2002      1.00000
    227      -7.1920      1.00000
    228      -7.1788      1.00000
    229      -7.1650      1.00000
    230      -7.1561      1.00000
    231      -7.1430      1.00000
    232      -7.1301      1.00000
    233      -7.1168      1.00000
    234      -7.0963      1.00000
    235      -7.0943      1.00000
    236      -7.0793      1.00000
    237      -7.0757      1.00000
    238      -6.8869      1.00000
    239      -6.8073      1.00000
    240      -6.7075      1.00000
    241      -6.6956      1.00000
    242      -6.6768      1.00000
    243      -6.6619      1.00000
    244      -6.6514      1.00000
    245      -6.6364      1.00000
    246      -6.4447      1.00000
    247      -6.4049      1.00000
    248      -6.3969      1.00000
    249      -6.3842      1.00000
    250      -6.1966      1.00000
    251      -6.0611      1.00000
    252      -6.0039      1.00000
    253      -5.9887      1.00000
    254      -5.9783      1.00000
    255      -5.9689      1.00000
    256      -5.9421      1.00000
    257      -5.9266      1.00000
    258      -5.9235      1.00000
    259      -5.9178      1.00000
    260      -5.9158      1.00000
    261      -5.9139      1.00000
    262      -5.9031      1.00000
    263      -5.8814      1.00000
    264      -5.8770      1.00000
    265      -5.8694      1.00000
    266      -5.8515      1.00000
    267      -5.8453      1.00000
    268      -5.8405      1.00000
    269      -5.8185      1.00000
    270      -5.7993      1.00000
    271      -5.7904      1.00000
    272      -5.7874      1.00000
    273      -5.7777      1.00000
    274      -5.7699      1.00000
    275      -5.7645      1.00000
    276      -5.7590      1.00000
    277      -5.7525      1.00000
    278      -5.7386      1.00000
    279      -5.7205      1.00000
    280      -5.6804      1.00000
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    282      -5.6666      1.00000
    283      -5.6364      1.00000
    284      -5.4261      1.00000
    285      -5.4190      1.00000
    286      -5.4106      1.00000
    287      -5.4074      1.00000
    288      -5.3796      1.00000
    289      -5.3740      1.00000
    290      -5.3634      1.00000
    291      -5.3477      1.00000
    292      -5.3305      1.00000
    293      -5.2765      1.00000
    294      -5.2638      1.00000
    295      -5.2514      1.00000
    296      -5.2429      1.00000
    297      -5.2062      1.00000
    298      -5.1276      1.00000
    299      -5.0993      1.00000
    300      -5.0895      1.00000
    301      -5.0812      1.00000
    302      -5.0678      1.00000
    303      -5.0453      1.00000
    304      -5.0326      1.00000
    305      -4.9774      1.00000
    306      -4.9125      1.00000
    307      -4.9006      1.00000
    308      -4.8940      1.00000
    309      -4.8400      1.00000
    310      -4.8201      1.00000
    311      -4.8131      1.00000
    312      -4.8046      1.00000
    313      -4.7952      1.00000
    314      -4.7924      1.00000
    315      -4.7875      1.00000
    316      -4.7767      1.00000
    317      -4.7642      1.00000
    318      -4.7383      1.00000
    319      -4.6400      1.00000
    320      -4.6293      1.00000
    321      -4.6123      1.00000
    322      -4.5984      1.00000
    323      -4.5965      1.00000
    324      -4.5318      1.00000
    325      -4.5182      1.00000
    326      -4.2085      1.00000
    327      -4.1002      1.00000
    328      -4.1003      1.00000
    329      -4.0959      1.00000
    330      -4.0598      1.00000
    331      -4.0506      1.00000
    332      -3.9674      1.00000
    333      -3.9002      1.00000
    334      -3.8612      1.00000
    335      -3.8551      1.00000
    336      -3.8508      1.00000
    337      -3.8444      1.00000
    338      -3.8402      1.00000
    339      -3.8400      1.00000
    340      -3.8365      1.00000
    341      -3.8322      1.00000
    342      -3.8301      1.00000
    343      -3.8222      1.00000
    344      -3.7487      1.00000
    345      -3.5057      1.00000
    346      -3.4939      1.00000
    347      -3.4826      1.00000
    348      -3.4738      1.00000
    349      -3.3492      1.00000
    350      -3.3147      1.00000
    351      -3.3087      1.00000
    352      -3.2864      1.00000
    353      -3.1694      1.00000
    354      -3.1652      1.00000
    355      -3.1594      1.00000
    356      -3.1535      1.00000
    357      -3.1478      1.00000
    358      -3.1420      1.00000
    359      -3.1382      1.00000
    360      -3.1319      1.00000
    361      -2.5960      1.00000
    362      -2.5863      1.00000
    363      -2.5785      1.00000
    364      -2.5681      1.00000
    365      -2.3387      0.00000
    366      -1.9076      0.00000
    367      -1.8980      0.00000
    368      -1.8930      0.00000
    369      -1.8798      0.00000
    370      -1.8557      0.00000
    371      -1.6565      0.00000
    372      -1.6394      0.00000
    373      -1.5892      0.00000
    374      -1.5676      0.00000
    375      -1.5070      0.00000
    376      -1.1895      0.00000
    377      -0.7814      0.00000
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    379      -0.7730      0.00000
    380      -0.7529      0.00000
    381      -0.7410      0.00000
    382      -0.7334      0.00000
    383      -0.7325      0.00000
    384      -0.7264      0.00000
    385      -0.7141      0.00000
    386      -0.7063      0.00000
    387      -0.6975      0.00000
    388      -0.6901      0.00000
    389      -0.6811      0.00000
    390      -0.5691      0.00000
    391      -0.5556      0.00000
    392      -0.5378      0.00000
    393       0.2123      0.00000
    394       0.2230      0.00000
    395       0.2860      0.00000
    396       0.3106      0.00000
    397       0.3392      0.00000
    398       0.5134      0.00000
    399       0.5306      0.00000
    400       0.5607      0.00000
    401       1.2674      0.00000
    402       1.7172      0.00000
    403       1.9310      0.00000
    404       1.9367      0.00000
    405       1.9722      0.00000
    406       2.0166      0.00000
    407       2.0261      0.00000
    408       2.0448      0.00000
    409       2.0910      0.00000
    410       2.1657      0.00000
    411       2.1711      0.00000
    412       2.1848      0.00000
    413       2.2108      0.00000
    414       2.2289      0.00000
    415       2.2750      0.00000
    416       2.4410      0.00000
    417       2.4644      0.00000
    418       2.4880      0.00000
    419       2.4938      0.00000
    420       2.4984      0.00000
    421       2.5360      0.00000
    422       2.5566      0.00000
    423       2.5619      0.00000
    424       2.5688      0.00000
    425       2.5858      0.00000
    426       2.6125      0.00000
    427       2.6392      0.00000
    428       2.6752      0.00000
    429       2.6837      0.00000
    430       2.6974      0.00000
    431       2.6990      0.00000
    432       2.7263      0.00000
    433       2.7826      0.00000
    434       2.8415      0.00000
    435       2.8630      0.00000
    436       2.9381      0.00000
    437       2.9382      0.00000
    438       2.9642      0.00000
    439       2.9788      0.00000
    440       3.0496      0.00000
    441       3.1555      0.00000
    442       3.2085      0.00000
    443       3.2143      0.00000
    444       3.2636      0.00000
    445       3.3331      0.00000
    446       3.3567      0.00000
    447       3.3901      0.00000
    448       3.4058      0.00000
    449       3.4753      0.00000
    450       3.5501      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
 -8.594  -0.001   0.002  -0.002  -0.000  -8.938  -0.001   0.002
 -0.001  -9.155  -0.119  -0.002   0.030  -0.001  -9.473  -0.113
  0.002  -0.119  -9.353  -0.003  -0.270   0.002  -0.113  -9.661
 -0.002  -0.002  -0.003  -8.596  -0.001  -0.002  -0.002  -0.003
 -0.000   0.030  -0.270  -0.001  -8.499  -0.000   0.029  -0.257
 -8.938  -0.001   0.002  -0.002  -0.000  -9.224  -0.001   0.001
 -0.001  -9.473  -0.113  -0.002   0.029  -0.001  -9.735  -0.108
  0.002  -0.113  -9.661  -0.003  -0.257   0.001  -0.108  -9.913
 -0.002  -0.002  -0.003  -8.938  -0.001  -0.002  -0.002  -0.003
 -0.000   0.029  -0.257  -0.001  -8.845  -0.000   0.028  -0.245
  0.001   0.014   0.085   0.001  -0.071   0.001   0.014   0.083
  0.001   0.025   0.150   0.001  -0.123   0.001   0.024   0.146
 -0.008  -0.000  -0.000  -0.000  -0.000  -0.007  -0.000  -0.000
 -0.000   0.000  -0.000  -0.010  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.003  -0.000  -0.007   0.000  -0.000   0.003
 -0.008  -0.000  -0.000  -0.000  -0.000  -0.007  -0.000  -0.000
 -0.000   0.000  -0.000  -0.010  -0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.003  -0.000  -0.008   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 -8.607  -0.001   0.003  -0.001   0.002  -8.949  -0.001   0.003
 -0.001  -9.168  -0.036  -0.002  -0.113  -0.001  -9.485  -0.034
  0.003  -0.036  -8.965  -0.000  -0.493   0.003  -0.034  -9.290
 -0.001  -0.002  -0.000  -8.604  -0.002  -0.002  -0.002  -0.000
  0.002  -0.113  -0.493  -0.002  -8.938   0.002  -0.108  -0.470
 -8.949  -0.001   0.003  -0.002   0.002  -9.234  -0.001   0.003
 -0.001  -9.485  -0.034  -0.002  -0.108  -0.001  -9.746  -0.032
  0.003  -0.034  -9.290  -0.000  -0.470   0.003  -0.032  -9.558
 -0.002  -0.002  -0.000  -8.947  -0.002  -0.002  -0.002  -0.000
  0.002  -0.108  -0.470  -0.002  -9.265   0.002  -0.103  -0.449
  0.001  -0.013   0.018   0.000  -0.108   0.001  -0.013   0.016
  0.001  -0.023   0.030   0.001  -0.188   0.001  -0.023   0.028
 -0.010   0.000  -0.000   0.000  -0.000  -0.009   0.000  -0.000
  0.000   0.000  -0.000  -0.008  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.004  -0.000  -0.006   0.000   0.000   0.004
 -0.010  -0.000  -0.000   0.000  -0.000  -0.009   0.000  -0.000
  0.000   0.000  -0.000  -0.008  -0.000   0.000   0.000  -0.000
  0.000   0.000   0.005  -0.000  -0.006   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  4.295   0.004  -0.001   0.013  -0.005  -1.777  -0.001   0.004  -0.013   0.012  -0.013   0.002  -0.166   0.001   0.001   0.003
  0.004   5.521  -0.164   0.003  -0.134  -0.001  -3.240  -0.695  -0.006  -0.353  -0.033   0.012  -0.001   0.005   0.008   0.000
 -0.001  -0.164   4.998   0.005  -0.008   0.004  -0.694  -4.698  -0.015  -0.797  -1.091   0.182  -0.000  -0.000   0.069  -0.000
  0.013   0.003   0.005   4.294  -0.001  -0.013  -0.006  -0.015  -1.775  -0.001  -0.010   0.002   0.001  -0.161   0.000   0.000
 -0.005  -0.134  -0.008  -0.001   5.047   0.012  -0.355  -0.798  -0.001  -3.808   1.890  -0.316  -0.004  -0.000  -0.122   0.001
 -1.777  -0.001   0.004  -0.013   0.012   1.284  -0.001  -0.006   0.014  -0.017   0.012  -0.003   0.175  -0.001  -0.001  -0.013
 -0.001  -3.240  -0.694  -0.006  -0.355  -0.001   2.830   1.269   0.008   0.678   0.036  -0.012   0.001  -0.005  -0.006  -0.000
  0.004  -0.695  -4.698  -0.015  -0.798  -0.006   1.269   5.632   0.022   1.304   1.028  -0.228   0.000  -0.000  -0.095  -0.000
 -0.013  -0.006  -0.015  -1.775  -0.001   0.014   0.008   0.022   1.281   0.002   0.010  -0.002  -0.001   0.170  -0.000  -0.000
  0.012  -0.353  -0.797  -0.001  -3.808  -0.017   0.678   1.304   0.002   4.148  -1.779   0.395   0.004  -0.000   0.167  -0.001
 -0.013  -0.033  -1.091  -0.010   1.890   0.012   0.036   1.028   0.010  -1.779   2.522  -0.519  -0.003  -0.000   0.163   0.001
  0.002   0.012   0.182   0.002  -0.316  -0.003  -0.012  -0.228  -0.002   0.395  -0.519   0.135   0.001  -0.000  -0.018  -0.000
 -0.166  -0.001  -0.000   0.001  -0.004   0.175   0.001   0.000  -0.001   0.004  -0.003   0.001   0.505   0.003   0.001  -0.093
  0.001   0.005  -0.000  -0.161  -0.000  -0.001  -0.005  -0.000   0.170  -0.000  -0.000  -0.000   0.003   0.506   0.001  -0.001
  0.001   0.008   0.069   0.000  -0.122  -0.001  -0.006  -0.095  -0.000   0.167   0.163  -0.018   0.001   0.001   0.115  -0.000
  0.003   0.000  -0.000   0.000   0.001  -0.013  -0.000  -0.000  -0.000  -0.001   0.001  -0.000  -0.093  -0.001  -0.000   0.020
  0.000  -0.001   0.000   0.002  -0.000  -0.000   0.001   0.000  -0.012   0.000  -0.000   0.000  -0.001  -0.093  -0.000   0.000
 -0.000   0.000  -0.001   0.000   0.001   0.000   0.000   0.008  -0.000  -0.012  -0.025   0.004  -0.000  -0.000  -0.016   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.054   0.004   0.006   0.017   0.010   0.032  -0.003  -0.005  -0.010  -0.006   0.001   0.000  -0.001   0.000  -0.000  -0.000
  0.004  -0.001   0.402   0.003  -0.663  -0.002  -0.001  -0.187  -0.001   0.299  -0.106  -0.011  -0.000  -0.000   0.029   0.000
  0.006   0.402   1.894   0.011  -1.040  -0.002  -0.290  -1.117  -0.006   0.320  -0.257  -0.026  -0.000  -0.000   0.068  -0.000
  0.017   0.003   0.011   0.042  -0.003  -0.010  -0.002  -0.007  -0.025   0.000  -0.001  -0.000   0.000   0.001   0.000   0.000
  0.010  -0.663  -1.040  -0.003  -1.975  -0.006   0.476   0.900   0.003   1.150  -0.158  -0.018   0.000  -0.000   0.045  -0.000
  0.032  -0.002  -0.002  -0.010  -0.006  -0.009   0.001   0.002   0.003   0.003  -0.001  -0.000   0.001  -0.000   0.000  -0.000
 -0.003  -0.001  -0.290  -0.002   0.476   0.001   0.002   0.131   0.001  -0.206   0.076   0.011   0.000   0.000  -0.020  -0.000
 -0.005  -0.187  -1.117  -0.007   0.900   0.002   0.131   0.605   0.003  -0.326   0.184   0.026   0.000   0.000  -0.049   0.000
 -0.010  -0.001  -0.006  -0.025   0.003   0.003   0.001   0.003   0.007  -0.001   0.001   0.000  -0.000  -0.001  -0.000   0.000
 -0.006   0.299   0.320   0.000   1.150   0.003  -0.206  -0.326  -0.001  -0.611   0.112   0.017  -0.000   0.000  -0.031   0.000
  0.001  -0.106  -0.257  -0.001  -0.158  -0.001   0.076   0.184   0.001   0.112   0.002  -0.001   0.000  -0.000   0.001  -0.000
  0.000  -0.011  -0.026  -0.000  -0.018  -0.000   0.011   0.026   0.000   0.017  -0.001   0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.000  -0.000   0.000   0.000   0.001   0.000   0.000  -0.000  -0.000   0.000   0.000   0.004  -0.002  -0.000  -0.002
  0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000  -0.002  -0.004  -0.000   0.001
 -0.000   0.029   0.068   0.000   0.045   0.000  -0.020  -0.049  -0.000  -0.031   0.001  -0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001   0.002   0.000  -0.000
 -0.000   0.000   0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000  -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        0.427   0.516   8.351   9.294
  2        0.425   0.513   8.349   9.288
  3        0.424   0.510   8.348   9.283
  4        0.426   0.513   8.350   9.289
  5        0.423   0.508   8.347   9.278
  6        0.425   0.511   8.349   9.284
  7        0.424   0.509   8.349   9.281
  8        0.424   0.509   8.349   9.281
  9        0.417   0.492   8.307   9.216
 10        0.412   0.485   8.305   9.202
 11        0.454   0.545   8.337   9.336
 12        0.424   0.606   8.122   9.152
 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        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.685
 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        0.635   0.049   0.000   0.684
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.636   0.048   0.000   0.685
 30        0.635   0.049   0.000   0.684
 31        0.635   0.049   0.000   0.684
 32        0.636   0.048   0.000   0.684
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.635   0.049   0.000   0.684
 37        0.862   1.699   0.000   2.562
 38        0.862   1.700   0.000   2.562
 39        0.862   1.700   0.000   2.563
 40        0.862   1.700   0.000   2.562
 41        0.862   1.699   0.000   2.561
 42        0.862   1.699   0.000   2.561
 43        0.863   1.701   0.000   2.563
 44        0.863   1.700   0.000   2.563
 45        0.862   1.699   0.000   2.561
 46        0.862   1.699   0.000   2.561
 47        0.862   1.700   0.000   2.562
 48        0.862   1.700   0.000   2.562
 49        0.864   1.707   0.000   2.570
 50        0.864   1.707   0.000   2.571
 51        0.862   1.699   0.000   2.561
 52        0.862   1.699   0.000   2.561
 53        0.862   1.700   0.000   2.562
 54        0.862   1.699   0.000   2.561
 55        0.865   1.707   0.000   2.572
 56        0.865   1.707   0.000   2.572
 57        0.863   1.706   0.000   2.569
 58        0.863   1.706   0.000   2.569
 59        0.865   1.709   0.000   2.574
 60        0.865   1.709   0.000   2.574
 61        0.865   1.781   0.000   2.645
 62        0.864   1.779   0.000   2.643
 63        0.865   1.780   0.000   2.645
 64        0.865   1.780   0.000   2.644
 65        0.864   1.777   0.000   2.641
 66        0.864   1.777   0.000   2.642
 67        0.865   1.780   0.000   2.645
 68        0.865   1.782   0.000   2.647
 69        0.864   1.777   0.000   2.641
 70        0.864   1.777   0.000   2.642
 71        0.865   1.779   0.000   2.644
 72        0.865   1.779   0.000   2.643
 73        0.866   1.785   0.000   2.651
 74        0.866   1.783   0.000   2.649
 75        0.864   1.777   0.000   2.641
 76        0.864   1.778   0.000   2.642
 77        0.864   1.778   0.000   2.642
 78        0.865   1.780   0.000   2.644
 79        0.866   1.781   0.000   2.647
 80        0.866   1.781   0.000   2.647
 81        0.866   1.782   0.000   2.647
 82        0.865   1.782   0.000   2.647
 83        0.866   1.783   0.000   2.650
 84        0.866   1.783   0.000   2.650
 85        0.875   1.759   0.000   2.633
 86        0.875   1.759   0.000   2.633
 87        0.876   1.761   0.000   2.637
 88        0.876   1.761   0.000   2.636
 89        0.875   1.758   0.000   2.633
 90        0.875   1.758   0.000   2.633
 91        0.876   1.761   0.000   2.637
 92        0.876   1.761   0.000   2.636
 93        0.875   1.758   0.000   2.633
 94        0.875   1.758   0.000   2.633
 95        0.875   1.759   0.000   2.633
 96        0.875   1.758   0.000   2.633
 97        0.878   1.763   0.000   2.641
 98        0.876   1.762   0.000   2.638
 99        0.875   1.758   0.000   2.633
100        0.875   1.758   0.000   2.633
101        0.875   1.759   0.000   2.634
102        0.877   1.760   0.000   2.637
103        0.877   1.761   0.000   2.638
104        0.875   1.760   0.000   2.635
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.875   1.760   0.000   2.634
108        0.877   1.761   0.000   2.638
109        1.576   3.543   0.000   5.118
110        1.576   3.542   0.000   5.118
111        1.576   3.542   0.000   5.118
112        1.576   3.542   0.000   5.118
113        1.576   3.542   0.000   5.117
114        1.576   3.542   0.000   5.117
115        1.576   3.542   0.000   5.118
116        1.576   3.543   0.000   5.118
117        1.576   3.542   0.000   5.117
118        1.576   3.542   0.000   5.117
119        1.576   3.542   0.000   5.118
120        1.576   3.542   0.000   5.118
121        1.577   3.545   0.000   5.121
122        1.577   3.544   0.000   5.121
123        1.576   3.542   0.000   5.118
124        1.576   3.542   0.000   5.118
125        1.576   3.541   0.000   5.117
126        1.576   3.543   0.000   5.118
127        1.576   3.538   0.000   5.114
128        1.579   3.549   0.000   5.128
129        1.577   3.545   0.000   5.122
130        1.577   3.543   0.000   5.120
131        1.576   3.539   0.000   5.116
132        1.579   3.550   0.000   5.129
133        1.576   3.543   0.000   5.118
134        1.576   3.543   0.000   5.118
135        1.576   3.543   0.000   5.118
136        1.576   3.541   0.000   5.117
137        1.576   3.542   0.000   5.117
138        1.576   3.542   0.000   5.117
139        1.576   3.543   0.000   5.119
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.542   0.000   5.118
143        1.576   3.542   0.000   5.118
144        1.576   3.542   0.000   5.118
145        1.579   3.550   0.000   5.129
146        1.576   3.539   0.000   5.115
147        1.576   3.542   0.000   5.118
148        1.576   3.542   0.000   5.117
149        1.576   3.542   0.000   5.117
150        1.576   3.542   0.000   5.118
151        1.577   3.543   0.000   5.120
152        1.577   3.545   0.000   5.122
153        1.579   3.549   0.000   5.128
154        1.576   3.538   0.000   5.115
155        1.577   3.544   0.000   5.121
156        1.577   3.546   0.000   5.122
157        1.605   3.163   0.000   4.768
------------------------------------------------
tot      160.108 306.413  99.861 566.381
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.020  -0.021
  2       -0.001  -0.000  -0.018  -0.019
  3       -0.001  -0.000  -0.016  -0.017
  4       -0.001  -0.000  -0.015  -0.016
  5       -0.000  -0.000  -0.012  -0.012
  6       -0.001  -0.000  -0.010  -0.011
  7       -0.000  -0.000  -0.006  -0.006
  8       -0.000  -0.000  -0.006  -0.006
  9        0.005  -0.000   0.814   0.819
 10        0.006  -0.001   0.868   0.874
 11        0.001  -0.002  -0.209  -0.210
 12       -0.002  -0.032  -1.756  -1.789
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000  -0.000   0.000  -0.000
 28       -0.000  -0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.001   0.000  -0.001
 38       -0.000  -0.001   0.000  -0.001
 39        0.000   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.001   0.000  -0.001
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.001
 45       -0.000  -0.001   0.000  -0.001
 46       -0.000  -0.001   0.000  -0.001
 47       -0.000  -0.001   0.000  -0.001
 48       -0.000  -0.001   0.000  -0.001
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000  -0.002   0.000  -0.002
 51        0.000   0.001   0.000   0.001
 52        0.000   0.001   0.000   0.001
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.001   0.000   0.001
 56        0.000   0.001   0.000   0.001
 57       -0.000  -0.002   0.000  -0.002
 58       -0.000  -0.002   0.000  -0.002
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61       -0.000  -0.000   0.000  -0.001
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 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       -0.001  -0.003   0.000  -0.004
 74       -0.001  -0.003   0.000  -0.004
 75        0.000   0.000   0.000   0.001
 76        0.000   0.000   0.000   0.001
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.001  -0.004   0.000  -0.005
 80       -0.001  -0.004   0.000  -0.005
 81       -0.001  -0.003   0.000  -0.003
 82       -0.001  -0.003   0.000  -0.003
 83       -0.001  -0.004   0.000  -0.005
 84       -0.001  -0.004   0.000  -0.005
 85        0.000   0.001   0.000   0.001
 86        0.000   0.001   0.000   0.001
 87        0.000  -0.000   0.000  -0.000
 88        0.000  -0.000   0.000  -0.000
 89        0.000   0.001   0.000   0.001
 90        0.000   0.001   0.000   0.001
 91        0.000   0.000   0.000   0.001
 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   0.001
 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       -0.001  -0.001   0.000  -0.001
102       -0.000   0.000   0.000  -0.000
103        0.000   0.001   0.000   0.001
104       -0.000  -0.000   0.000  -0.000
105        0.001   0.000   0.000   0.001
106        0.001   0.000   0.000   0.001
107       -0.001  -0.001   0.000  -0.002
108       -0.000  -0.000   0.000  -0.001
109        0.001   0.019   0.000   0.020
110        0.001   0.019   0.000   0.020
111       -0.001  -0.019   0.000  -0.019
112       -0.001  -0.019   0.000  -0.020
113        0.001   0.019   0.000   0.020
114        0.001   0.019   0.000   0.020
115       -0.001  -0.019   0.000  -0.020
116       -0.001  -0.019   0.000  -0.020
117        0.001   0.019   0.000   0.020
118        0.001   0.019   0.000   0.020
119        0.001   0.020   0.000   0.021
120        0.001   0.020   0.000   0.021
121        0.004   0.027   0.000   0.031
122        0.003   0.024   0.000   0.028
123       -0.001  -0.019   0.000  -0.020
124       -0.001  -0.020   0.000  -0.021
125       -0.001  -0.020   0.000  -0.021
126       -0.001  -0.019   0.000  -0.020
127       -0.000  -0.001   0.000  -0.002
128       -0.008  -0.088   0.000  -0.096
129        0.004   0.027   0.000   0.030
130        0.003   0.025   0.000   0.028
131       -0.000  -0.001   0.000  -0.002
132       -0.008  -0.089   0.000  -0.097
133       -0.001  -0.019   0.000  -0.020
134       -0.001  -0.019   0.000  -0.020
135        0.001   0.019   0.000   0.020
136        0.001   0.019   0.000   0.020
137        0.001   0.019   0.000   0.020
138        0.001   0.019   0.000   0.020
139       -0.001  -0.019   0.000  -0.020
140       -0.001  -0.019   0.000  -0.020
141       -0.001  -0.020   0.000  -0.021
142       -0.001  -0.019   0.000  -0.020
143       -0.001  -0.019   0.000  -0.020
144       -0.001  -0.019   0.000  -0.020
145       -0.008  -0.088   0.000  -0.096
146       -0.000  -0.001   0.000  -0.002
147        0.001   0.020   0.000   0.021
148        0.001   0.019   0.000   0.020
149        0.001   0.020   0.000   0.021
150        0.001   0.020   0.000   0.021
151        0.003   0.025   0.000   0.028
152        0.004   0.027   0.000   0.030
153       -0.008  -0.088   0.000  -0.096
154       -0.000  -0.001   0.000  -0.002
155        0.003   0.024   0.000   0.028
156        0.004   0.027   0.000   0.030
157       -0.013  -1.088   0.000  -1.101
------------------------------------------------
tot       -0.016  -1.306  -0.386  -1.709
 
    FORLOC:  cpu time    0.1600: real time    0.1601
    FORNL :  cpu time    5.9850: real time    5.9954
    STRESS:  cpu time    7.2926: real time    7.3028
    FORCOR:  cpu time    0.7873: real time    0.7889
    OFIELD:  cpu time    0.0018: real time    0.0021

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

         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)   -9.38560

 E6    (eV) :    -6.4650
 E8    (eV) :    -2.9206
 % E8        : 31.12
    FORVDW:  cpu time    1.2732: real time    1.4947

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   529.49499   529.49499   529.49499
  Ewald   10539.94727 10259.36286 10787.99309   443.45915    66.23902    29.69858
  Hartree 24140.10186 23875.87069 24288.14804   372.56489     6.10190   -81.04113
  E(xc)   -3278.57567 -3278.61751 -3278.18417     0.37590     0.27403     0.50249
  Local  -44851.51718-44295.18159-45241.44973  -799.30455   -65.14645    65.32882
  n-local -1574.96689 -1575.72090 -1573.87446    -1.05623     0.26060     0.66947
  augment  2423.50450  2416.25970  2419.17725   -11.58324    -5.15401    -9.02689
  Kinetic 12074.98071 12070.84587 12071.96073    -5.06440    -3.52126    -6.53115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.41282    -5.40571    -5.44171    -0.01796    -0.01798    -0.02420
  -------------------------------------------------------------------------------------
  Total      -2.44322    -3.09160    -2.17597    -0.62642    -0.96414    -0.42402
  in kB      -0.86938    -1.10009    -0.77428    -0.22290    -0.34307    -0.15088
  external pressure =       -0.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4502.61
      direct lattice vectors                 reciprocal lattice vectors
    18.540100000  0.000000000  0.000000000     0.053937142 -0.031186077 -0.022046007
     9.280192602 16.050337482  0.000000000     0.000000000  0.062303986 -0.022045807
     9.280220615  5.353997339 15.131012056     0.000000000  0.000000000  0.066089433

  length of vectors
    18.540100000 18.540100000 18.540100000     0.066089433  0.066089366  0.066089433


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.755E+03 -.407E+01 -.353E+01   -.754E+03 0.407E+01 0.351E+01   -.109E+01 0.671E-02 0.209E-01
   -.742E+03 -.380E+00 -.477E+01   0.741E+03 0.375E+00 0.474E+01   0.110E+01 0.708E-03 0.282E-01
   -.363E+01 0.422E+03 -.609E+03   0.361E+01 -.422E+03 0.608E+03   0.209E-01 -.626E+00 0.924E+00
   -.437E+00 -.437E+03 0.615E+03   0.420E+00 0.436E+03 -.614E+03   0.144E-01 0.654E+00 -.903E+00
   0.366E+03 -.213E+03 -.607E+03   -.365E+03 0.213E+03 0.607E+03   -.549E+00 0.336E+00 0.941E+00
   -.380E+03 0.217E+03 0.613E+03   0.380E+03 -.217E+03 -.612E+03   0.588E+00 -.320E+00 -.921E+00
   0.374E+03 -.647E+03 -.220E+01   -.373E+03 0.646E+03 0.219E+01   -.571E+00 0.996E+00 0.877E-02
   -.377E+03 0.645E+03 -.344E+01   0.377E+03 -.644E+03 0.343E+01   0.583E+00 -.989E+00 0.997E-02
   0.372E+03 0.646E+03 -.416E+01   -.371E+03 -.645E+03 0.414E+01   -.100E+01 -.174E+01 0.235E-01
   -.371E+03 -.635E+03 -.414E+01   0.370E+03 0.634E+03 0.412E+01   0.104E+01 0.179E+01 0.142E-01
   0.344E+03 0.196E+03 0.562E+03   -.343E+03 -.196E+03 -.561E+03   -.407E+00 -.238E+00 -.659E+00
   -.267E+03 -.151E+03 -.438E+03   0.268E+03 0.152E+03 0.440E+03   -.182E+01 -.106E+01 -.293E+01
   0.742E+02 -.323E+02 -.341E+02   -.794E+02 0.332E+02 0.370E+02   0.522E+01 -.872E+00 -.289E+01
   -.744E+02 0.322E+02 0.338E+02   0.796E+02 -.331E+02 -.367E+02   -.521E+01 0.876E+00 0.290E+01
   -.733E+02 -.417E+02 -.201E+02   0.785E+02 0.447E+02 0.199E+02   -.524E+01 -.299E+01 0.157E+00
   0.743E+02 0.422E+02 0.188E+02   -.796E+02 -.452E+02 -.187E+02   0.524E+01 0.299E+01 -.143E+00
   -.924E+01 -.534E+01 0.868E+02   0.111E+02 0.642E+01 -.925E+02   -.185E+01 -.107E+01 0.564E+01
   0.787E+01 0.455E+01 -.862E+02   -.974E+01 -.563E+01 0.918E+02   0.187E+01 0.108E+01 -.564E+01
   0.897E+01 0.803E+02 -.347E+02   -.108E+02 -.853E+02 0.376E+02   0.185E+01 0.495E+01 -.291E+01
   -.921E+01 -.804E+02 0.343E+02   0.111E+02 0.854E+02 -.372E+02   -.184E+01 -.494E+01 0.293E+01
   0.642E+02 -.475E+02 -.339E+02   -.676E+02 0.516E+02 0.368E+02   0.337E+01 -.409E+01 -.289E+01
   -.652E+02 0.476E+02 0.339E+02   0.685E+02 -.517E+02 -.368E+02   -.336E+01 0.409E+01 0.289E+01
   0.742E+02 -.425E+02 -.193E+02   -.795E+02 0.455E+02 0.191E+02   0.522E+01 -.302E+01 0.152E+00
   -.738E+02 0.421E+02 0.185E+02   0.790E+02 -.452E+02 -.184E+02   -.522E+01 0.302E+01 -.141E+00
   -.628E+02 -.420E+02 -.353E+02   0.662E+02 0.461E+02 0.382E+02   -.338E+01 -.413E+01 -.287E+01
   0.656E+02 0.492E+02 0.343E+02   -.689E+02 -.533E+02 -.372E+02   0.335E+01 0.406E+01 0.291E+01
   -.906E+01 0.793E+02 -.340E+02   0.109E+02 -.843E+02 0.369E+02   -.185E+01 0.496E+01 -.289E+01
   0.864E+01 -.802E+02 0.339E+02   -.105E+02 0.852E+02 -.368E+02   0.186E+01 -.496E+01 0.289E+01
   -.883E+00 0.112E+02 0.881E+02   0.871E+00 -.133E+02 -.937E+02   0.785E-02 0.215E+01 0.562E+01
   -.430E+01 -.844E+01 -.828E+02   0.424E+01 0.106E+02 0.885E+02   0.760E-01 -.215E+01 -.566E+01
   -.680E+02 -.332E+02 -.349E+02   0.733E+02 0.341E+02 0.378E+02   -.528E+01 -.856E+00 -.284E+01
   0.757E+02 0.319E+02 0.337E+02   -.809E+02 -.328E+02 -.366E+02   0.520E+01 0.865E+00 0.289E+01
   -.224E+00 0.854E+02 -.194E+02   0.239E+00 -.915E+02 0.192E+02   -.274E-01 0.603E+01 0.151E+00
   0.596E-01 -.848E+02 0.186E+02   -.803E-01 0.908E+02 -.185E+02   0.320E-01 -.603E+01 -.139E+00
   0.942E+01 -.648E+01 0.882E+02   -.113E+02 0.756E+01 -.939E+02   0.187E+01 -.107E+01 0.562E+01
   -.965E+01 0.623E+00 -.830E+02   0.115E+02 -.176E+01 0.886E+02   -.183E+01 0.115E+01 -.566E+01
   0.708E+01 -.258E+02 0.220E+03   -.709E+01 0.245E+02 -.225E+03   -.405E-02 0.130E+01 0.534E+01
   0.958E+00 0.249E+02 -.222E+03   -.941E+00 -.236E+02 0.227E+03   -.151E-01 -.130E+01 -.535E+01
   0.353E+01 0.202E+03 -.999E+02   -.354E+01 -.207E+03 0.100E+03   0.365E-02 0.545E+01 -.578E+00
   0.109E+01 -.202E+03 0.959E+02   -.108E+01 0.208E+03 -.965E+02   -.112E-01 -.546E+01 0.532E+00
   0.195E+03 -.906E+02 -.618E+02   -.199E+03 0.940E+02 0.642E+02   0.357E+01 -.336E+01 -.238E+01
   -.198E+03 0.856E+02 0.639E+02   0.202E+03 -.890E+02 -.662E+02   -.360E+01 0.334E+01 0.236E+01
   -.195E+03 -.887E+02 -.606E+02   0.198E+03 0.921E+02 0.630E+02   -.363E+01 -.338E+01 -.240E+01
   0.194E+03 0.825E+02 0.661E+02   -.197E+03 -.859E+02 -.684E+02   0.362E+01 0.339E+01 0.238E+01
   0.194E+02 0.214E+03 -.616E+02   -.182E+02 -.219E+03 0.640E+02   -.112E+01 0.476E+01 -.238E+01
   -.251E+02 -.214E+03 0.637E+02   0.240E+02 0.219E+03 -.661E+02   0.109E+01 -.477E+01 0.235E+01
   -.173E+03 -.101E+03 -.980E+02   0.178E+03 0.103E+03 0.985E+02   -.469E+01 -.271E+01 -.558E+00
   0.173E+03 0.101E+03 0.957E+02   -.178E+03 -.103E+03 -.962E+02   0.469E+01 0.271E+01 0.552E+00
   -.201E+02 0.205E+02 0.216E+03   0.190E+02 -.198E+02 -.221E+03   0.110E+01 -.640E+00 0.528E+01
   0.238E+02 -.121E+02 -.218E+03   -.227E+02 0.115E+02 0.223E+03   -.111E+01 0.624E+00 -.529E+01
   0.210E+02 0.121E+02 0.221E+03   -.199E+02 -.115E+02 -.226E+03   -.111E+01 -.638E+00 0.527E+01
   -.228E+02 -.132E+02 -.222E+03   0.217E+02 0.125E+02 0.227E+03   0.110E+01 0.634E+00 -.528E+01
   -.174E+03 -.125E+03 -.612E+02   0.179E+03 0.126E+03 0.636E+02   -.470E+01 -.143E+01 -.239E+01
   0.168E+03 0.127E+03 0.666E+02   -.173E+03 -.128E+03 -.690E+02   0.471E+01 0.142E+01 0.237E+01
   0.190E+03 -.117E+03 -.391E+02   -.194E+03 0.119E+03 0.414E+02   0.466E+01 -.136E+01 -.225E+01
   -.160E+03 0.134E+03 0.866E+02   0.165E+03 -.136E+03 -.891E+02   -.456E+01 0.142E+01 0.242E+01
   0.173E+03 -.959E+02 -.100E+03   -.177E+03 0.986E+02 0.101E+03   0.464E+01 -.269E+01 -.581E+00
   -.170E+03 0.101E+03 0.962E+02   0.175E+03 -.104E+03 -.967E+02   -.465E+01 0.268E+01 0.536E+00
   -.649E+01 0.223E+03 -.386E+02   0.532E+01 -.227E+03 0.409E+02   0.117E+01 0.475E+01 -.226E+01
   0.354E+02 -.206E+03 0.858E+02   -.344E+02 0.211E+03 -.882E+02   -.106E+01 -.468E+01 0.242E+01
   0.949E+01 -.854E+02 0.495E+02   -.948E+01 0.854E+02 -.503E+02   -.318E-01 0.745E-01 0.875E+00
   0.614E+00 0.854E+02 -.482E+02   -.609E+00 -.854E+02 0.491E+02   0.107E-02 -.835E-01 -.895E+00
   0.343E+01 0.204E+02 -.992E+02   -.344E+01 -.212E+02 0.994E+02   -.102E-01 0.839E+00 -.229E+00
   -.602E-03 -.201E+02 0.952E+02   0.127E-01 0.209E+02 -.955E+02   -.201E-04 -.841E+00 0.218E+00
   0.889E+02 0.315E+02 0.236E+02   -.895E+02 -.311E+02 -.233E+02   0.644E+00 -.433E+00 -.311E+00
   -.924E+02 -.351E+02 -.220E+02   0.930E+02 0.347E+02 0.217E+02   -.654E+00 0.431E+00 0.299E+00
   -.883E+02 0.332E+02 0.257E+02   0.890E+02 -.328E+02 -.254E+02   -.683E+00 -.479E+00 -.337E+00
   0.893E+02 -.386E+02 -.169E+02   -.900E+02 0.381E+02 0.167E+02   0.671E+00 0.476E+00 0.307E+00
   0.719E+02 0.611E+02 0.237E+02   -.718E+02 -.619E+02 -.234E+02   -.481E-01 0.762E+00 -.306E+00
   -.767E+02 -.623E+02 -.221E+02   0.767E+02 0.631E+02 0.218E+02   0.417E-01 -.769E+00 0.294E+00
   -.148E+02 -.944E+01 -.979E+02   0.154E+02 0.983E+01 0.981E+02   -.700E+00 -.396E+00 -.223E+00
   0.155E+02 0.989E+01 0.949E+02   -.162E+02 -.103E+02 -.952E+02   0.701E+00 0.395E+00 0.217E+00
   -.700E+02 0.518E+02 0.483E+02   0.699E+02 -.517E+02 -.491E+02   0.462E-01 -.561E-01 0.871E+00
   0.754E+02 -.425E+02 -.470E+02   -.753E+02 0.425E+02 0.478E+02   -.599E-01 0.387E-01 -.886E+00
   0.726E+02 0.419E+02 0.491E+02   -.726E+02 -.419E+02 -.499E+02   -.466E-01 -.288E-01 0.816E+00
   -.753E+02 -.434E+02 -.492E+02   0.753E+02 0.434E+02 0.500E+02   0.418E-01 0.258E-01 -.818E+00
   -.143E+02 -.932E+02 0.254E+02   0.150E+02 0.936E+02 -.251E+02   -.724E+00 -.343E+00 -.313E+00
   0.103E+02 0.967E+02 -.167E+02   -.110E+02 -.970E+02 0.164E+02   0.722E+00 0.330E+00 0.282E+00
   0.297E+02 -.905E+02 0.355E+02   -.303E+02 0.908E+02 -.353E+02   0.618E+00 -.302E+00 -.207E+00
   -.123E+02 0.101E+03 -.707E+01   0.129E+02 -.101E+03 0.679E+01   -.565E+00 0.332E+00 0.291E+00
   0.172E+02 -.663E+01 -.997E+02   -.179E+02 0.703E+01 0.999E+02   0.707E+00 -.409E+00 -.234E+00
   -.149E+02 0.984E+01 0.957E+02   0.156E+02 -.102E+02 -.959E+02   -.710E+00 0.405E+00 0.221E+00
   -.630E+02 0.717E+02 0.360E+02   0.630E+02 -.724E+02 -.357E+02   0.497E-01 0.710E+00 -.226E+00
   0.804E+02 -.620E+02 -.736E+01   -.804E+02 0.626E+02 0.708E+01   0.896E-03 -.677E+00 0.313E+00
   0.123E+03 -.107E+03 -.350E+02   -.126E+03 0.108E+03 0.363E+02   0.233E+01 -.343E+00 -.131E+01
   -.122E+03 0.108E+03 0.378E+02   0.124E+03 -.109E+03 -.390E+02   -.235E+01 0.337E+00 0.129E+01
   -.117E+03 -.665E+02 -.930E+02   0.120E+03 0.678E+02 0.928E+02   -.244E+01 -.136E+01 0.127E+00
   0.121E+03 0.683E+02 0.886E+02   -.123E+03 -.696E+02 -.885E+02   0.240E+01 0.134E+01 -.116E+00
   0.324E+02 0.186E+02 0.160E+03   -.315E+02 -.181E+02 -.163E+03   -.875E+00 -.510E+00 0.252E+01
   -.370E+02 -.213E+02 -.158E+03   0.361E+02 0.208E+02 0.161E+03   0.894E+00 0.520E+00 -.255E+01
   -.318E+02 0.161E+03 -.362E+02   0.310E+02 -.163E+03 0.376E+02   0.860E+00 0.220E+01 -.136E+01
   0.336E+02 -.160E+03 0.389E+02   -.327E+02 0.162E+03 -.402E+02   -.873E+00 -.221E+01 0.135E+01
   0.151E+03 -.493E+02 -.354E+02   -.153E+03 0.511E+02 0.367E+02   0.149E+01 -.187E+01 -.133E+01
   -.155E+03 0.486E+02 0.359E+02   0.156E+03 -.505E+02 -.372E+02   -.147E+01 0.187E+01 0.132E+01
   0.121E+03 -.683E+02 -.910E+02   -.124E+03 0.696E+02 0.909E+02   0.235E+01 -.135E+01 0.121E+00
   -.119E+03 0.679E+02 0.879E+02   0.122E+03 -.693E+02 -.878E+02   -.236E+01 0.135E+01 -.110E+00
   -.146E+03 -.347E+02 -.340E+02   0.148E+03 0.367E+02 0.354E+02   -.162E+01 -.204E+01 -.141E+01
   0.157E+03 0.530E+02 0.417E+02   -.159E+03 -.548E+02 -.430E+02   0.145E+01 0.184E+01 0.133E+01
   0.329E+02 0.155E+03 -.354E+02   -.320E+02 -.158E+03 0.368E+02   -.877E+00 0.223E+01 -.133E+01
   -.353E+02 -.158E+03 0.360E+02   0.344E+02 0.160E+03 -.373E+02   0.884E+00 -.221E+01 0.133E+01
   0.260E+01 -.356E+02 0.167E+03   -.260E+01 0.346E+02 -.169E+03   -.598E-02 0.100E+01 0.246E+01
   -.724E+01 0.446E+02 -.147E+03   0.720E+01 -.435E+02 0.149E+03   0.570E-01 -.108E+01 -.272E+01
   -.103E+03 -.108E+03 -.331E+02   0.106E+03 0.109E+03 0.345E+02   -.257E+01 -.361E+00 -.136E+01
   0.125E+03 0.109E+03 0.404E+02   -.127E+03 -.109E+03 -.417E+02   0.231E+01 0.321E+00 0.128E+01
   0.476E+00 0.139E+03 -.914E+02   -.456E+00 -.142E+03 0.913E+02   -.301E-01 0.275E+01 0.121E+00
   0.201E+00 -.137E+03 0.883E+02   -.222E+00 0.140E+03 -.882E+02   0.302E-01 -.277E+01 -.109E+00
   -.291E+02 0.197E+02 0.167E+03   0.282E+02 -.192E+02 -.170E+03   0.860E+00 -.510E+00 0.245E+01
   0.346E+02 -.284E+02 -.147E+03   -.337E+02 0.278E+02 0.150E+03   -.904E+00 0.590E+00 -.271E+01
   0.452E+03 -.432E+02 0.249E+03   -.495E+03 0.453E+02 -.244E+03   0.438E+02 -.208E+01 -.529E+01
   -.444E+03 0.415E+02 -.253E+03   0.488E+03 -.436E+02 0.248E+03   -.439E+02 0.205E+01 0.528E+01
   0.447E+03 -.226E+03 0.122E+03   -.491E+03 0.220E+03 -.122E+03   0.439E+02 0.542E+01 0.225E+00
   -.440E+03 0.225E+03 -.128E+03   0.484E+03 -.219E+03 0.128E+03   -.440E+02 -.543E+01 -.137E+00
   -.233E+03 0.342E+03 -.297E+03   0.230E+03 -.364E+03 0.336E+03   0.321E+01 0.215E+02 -.386E+02
   0.229E+03 -.350E+03 0.301E+03   -.226E+03 0.371E+03 -.339E+03   -.313E+01 -.214E+02 0.386E+02
   -.230E+03 0.164E+03 -.428E+03   0.227E+03 -.193E+03 0.461E+03   0.305E+01 0.291E+02 -.332E+02
   0.227E+03 -.171E+03 0.431E+03   -.224E+03 0.200E+03 -.464E+03   -.305E+01 -.290E+02 0.331E+02
   0.254E+03 0.116E+03 -.426E+03   -.278E+03 -.989E+02 0.459E+03   0.237E+02 -.174E+02 -.330E+02
   -.262E+03 -.115E+03 0.429E+03   0.286E+03 0.976E+02 -.462E+03   -.236E+02 0.174E+02 0.331E+02
   0.308E+02 -.497E+03 -.123E+03   -.578E+02 0.532E+03 0.123E+03   0.269E+02 -.351E+02 -.965E-01
   -.316E+02 0.495E+03 0.120E+03   0.586E+02 -.530E+03 -.120E+03   -.269E+02 0.351E+02 0.126E+00
   -.258E+03 -.352E+03 0.234E+03   0.282E+03 0.389E+03 -.228E+03   -.238E+02 -.368E+02 -.637E+01
   0.263E+03 0.367E+03 -.242E+03   -.287E+03 -.404E+03 0.236E+03   0.236E+02 0.366E+02 0.628E+01
   0.185E+03 -.407E+03 -.251E+03   -.205E+03 0.446E+03 0.245E+03   0.202E+02 -.390E+02 0.540E+01
   -.187E+03 0.404E+03 0.248E+03   0.207E+03 -.443E+03 -.243E+03   -.201E+02 0.390E+02 -.538E+01
   0.403E+03 0.270E+02 -.292E+03   -.420E+03 -.135E+02 0.331E+03   0.172E+02 -.135E+02 -.386E+02
   -.417E+03 -.235E+02 0.301E+03   0.434E+03 0.100E+02 -.340E+03   -.171E+02 0.134E+02 0.385E+02
   0.382E+02 0.283E+03 0.441E+03   -.651E+02 -.295E+03 -.474E+03   0.269E+02 0.114E+02 0.326E+02
   0.138E+02 -.270E+03 -.375E+03   0.151E+02 0.283E+03 0.408E+03   -.289E+02 -.123E+02 -.334E+02
   -.407E+03 -.277E+03 0.119E+03   0.423E+03 0.318E+03 -.119E+03   -.157E+02 -.413E+02 -.521E-01
   0.409E+03 0.283E+03 -.124E+03   -.425E+03 -.324E+03 0.124E+03   0.158E+02 0.411E+02 0.178E+00
   0.197E+03 0.375E+03 0.313E+03   -.217E+03 -.383E+03 -.351E+03   0.201E+02 0.746E+01 0.382E+02
   -.151E+03 -.365E+03 -.241E+03   0.171E+03 0.373E+03 0.282E+03   -.202E+02 -.724E+01 -.405E+02
   0.450E+03 0.223E+03 -.125E+03   -.493E+03 -.218E+03 0.125E+03   0.438E+02 -.566E+01 -.999E-01
   -.443E+03 -.225E+03 0.120E+03   0.487E+03 0.220E+03 -.121E+03   -.439E+02 0.572E+01 0.214E+00
   0.448E+03 0.408E+02 -.253E+03   -.492E+03 -.428E+02 0.248E+03   0.438E+02 0.200E+01 0.506E+01
   -.433E+03 -.438E+02 0.246E+03   0.477E+03 0.457E+02 -.241E+03   -.440E+02 -.194E+01 -.502E+01
   -.230E+03 -.169E+03 0.430E+03   0.227E+03 0.198E+03 -.463E+03   0.323E+01 -.291E+02 0.331E+02
   0.228E+03 0.161E+03 -.427E+03   -.225E+03 -.191E+03 0.460E+03   -.318E+01 0.293E+02 -.331E+02
   -.229E+03 -.351E+03 0.302E+03   0.226E+03 0.372E+03 -.341E+03   0.306E+01 -.215E+02 0.385E+02
   0.225E+03 0.336E+03 -.293E+03   -.222E+03 -.358E+03 0.332E+03   -.305E+01 0.217E+02 -.386E+02
   0.257E+03 -.364E+03 0.249E+03   -.281E+03 0.401E+03 -.243E+03   0.237E+02 -.369E+02 -.537E+01
   -.260E+03 0.363E+03 -.251E+03   0.284E+03 -.400E+03 0.246E+03   -.237E+02 0.369E+02 0.539E+01
   0.283E+02 -.281E+03 -.427E+03   -.553E+02 0.292E+03 0.460E+03   0.269E+02 -.118E+02 -.331E+02
   -.358E+02 0.282E+03 0.431E+03   0.627E+02 -.294E+03 -.464E+03   -.269E+02 0.118E+02 0.330E+02
   -.227E+03 0.149E+03 -.375E+03   0.252E+03 -.130E+03 0.409E+03   -.250E+02 -.187E+02 -.335E+02
   0.265E+03 -.110E+03 0.441E+03   -.288E+03 0.930E+02 -.474E+03   0.233E+02 0.173E+02 0.328E+02
   0.180E+03 -.372E+03 -.297E+03   -.200E+03 0.380E+03 0.336E+03   0.202E+02 -.795E+01 -.386E+02
   -.188E+03 0.373E+03 0.301E+03   0.209E+03 -.381E+03 -.339E+03   -.201E+02 0.797E+01 0.385E+02
   0.414E+03 -.273E+03 0.120E+03   -.431E+03 0.314E+03 -.120E+03   0.171E+02 -.408E+02 0.145E+00
   -.415E+03 0.273E+03 -.124E+03   0.433E+03 -.314E+03 0.124E+03   -.171E+02 0.408E+02 -.121E+00
   0.401E+02 0.495E+03 0.120E+03   -.678E+02 -.530E+03 -.120E+03   0.277E+02 0.342E+02 -.546E-01
   -.380E+02 -.488E+03 -.126E+03   0.660E+02 0.522E+03 0.126E+03   -.280E+02 -.343E+02 0.136E+00
   -.391E+03 0.535E+02 -.241E+03   0.408E+03 -.397E+02 0.281E+03   -.163E+02 -.139E+02 -.405E+02
   0.423E+03 -.182E+02 0.312E+03   -.440E+03 0.455E+01 -.350E+03   0.165E+02 0.136E+02 0.381E+02
   0.188E+03 0.415E+03 0.238E+03   -.208E+03 -.454E+03 -.231E+03   0.198E+02 0.387E+02 -.652E+01
   -.185E+03 -.408E+03 -.241E+03   0.205E+03 0.447E+03 0.235E+03   -.199E+02 -.389E+02 0.667E+01
   -.348E+03 -.200E+03 -.567E+03   0.358E+03 0.206E+03 0.583E+03   -.967E+01 -.562E+01 -.156E+02
 -----------------------------------------------------------------------------------------------
   0.160E+02 0.957E+01 0.257E+02   0.853E-12 0.284E-12 -.102E-11   -.160E+02 -.957E+01 -.257E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.63825     10.70402      7.55739        -0.010746      0.001032      0.001509
     10.46238     10.69670      7.55265        -0.000111     -0.001402     -0.001378
     18.54281     15.36241      0.96060        -0.000303      0.000739      0.000401
     18.54248      6.03039     14.16119        -0.000677      0.005141     -0.007690
     22.57841      8.36243      0.95967         0.001324     -0.002344     -0.002924
     14.50443     13.03488     14.16239         0.002294     -0.001156     -0.002409
     22.58693      3.69975      7.56548        -0.002020      0.004820     -0.000078
     14.51368     17.70503      7.56646         0.001767     -0.005555     -0.000526
     22.61366     17.73161      7.55783        -0.001606     -0.005229      0.001747
     14.48631      3.67863      7.55193        -0.000870     -0.000042     -0.001189
     22.67469     13.08377     14.28746         0.007506      0.002956      0.011260
     14.66470      8.45711      1.23316         0.002104      0.007672      0.005509
      7.10405      9.75207      3.54034        -0.016860     -0.008101      0.001133
     29.98011     11.64297     11.56338         0.010106      0.004012     -0.012179
     11.42391      6.60013      8.01460        -0.003536      0.008553     -0.004979
     25.67704     14.80261      7.11500         0.001562     -0.009432      0.001247
      6.53162      3.76857      0.02448         0.007199      0.004387     -0.006784
     30.56751     17.63513     15.10661        -0.010554     -0.006149      0.005089
     11.99724      1.27073      3.52824        -0.016428     -0.014273     -0.008072
     25.08543     20.12271     11.57441         0.009570      0.009681     -0.002507
      4.37682      5.01400      3.54488         0.000718      0.008799      0.005295
     32.72381     16.39079     11.58680        -0.001283     -0.009150     -0.006132
      7.11203      6.60521      8.01265        -0.016562      0.005868     -0.008170
     29.98897     14.79911      7.11862         0.015628     -0.006965      0.007191
     14.15518      4.99849      3.52193        -0.000155     -0.007205      0.001480
     22.93034     16.39102     11.57696         0.001590     -0.003408      0.006427
      6.53122      1.27959      3.54495         0.008253     -0.003268      0.005223
     30.56956     20.12486     11.58671        -0.008735      0.002866     -0.006114
      9.25984      8.50349      0.01874        -0.004096     -0.007570     -0.003916
     27.82016     12.88478     15.08265         0.016875      0.004185      0.003623
     11.41566      9.75356      3.53215        -0.006314      0.002032      0.012410
     25.66674     11.64437     11.56435        -0.000198      0.004346     -0.003115
      9.26855      2.87113      8.01583        -0.012087     -0.006384     -0.004131
     27.83081     18.53261      7.11565         0.011418      0.004533      0.003509
     11.99231      3.76335      0.00670        -0.010765      0.001026     -0.008782
     25.08445     17.63213     15.09532         0.015068      0.010980      0.011336
      9.26831     10.22875      5.11876        -0.009137     -0.002765     -0.003704
     27.82428     11.17055      9.99078         0.002124      0.003314     -0.001869
      9.27289      8.24806      7.92979        -0.008581     -0.000848     -0.003738
     27.82860     13.15479      7.19174         0.006498     -0.001186     -0.001581
      7.54449      1.46089      1.03333         0.003169      0.000318     -0.001779
     29.54883     19.93816     14.09469        -0.002898     -0.004489     -0.004454
     10.97956      1.45763      1.02503        -0.005019      0.001033     -0.004285
     26.10643     19.93838     14.08910         0.002262      0.003498      0.000039
      5.04089      5.80047      1.03336         0.002093      0.000881     -0.001289
     32.05134     15.60060     14.09480        -0.005543      0.001733     -0.005208
      6.76456      3.91134      7.93363        -0.006199      0.003994     -0.001942
     30.33587     17.49328      7.19976         0.003398     -0.005188      0.002908
     13.49300      2.90496      5.09544        -0.010668     -0.006934     -0.013609
     23.59957     18.49584     10.01432         0.005219      0.001943      0.003623
      5.04581      2.91129      5.12519         0.005048      0.002854     -0.003535
     32.05646     18.49429     10.00724        -0.005007     -0.002927      0.001377
      6.75725      8.77833      1.03330        -0.001743     -0.003191      0.002471
     30.32858     12.61813     14.08136         0.003074     -0.001883     -0.008165
     11.78143      8.80145      1.06980        -0.003172      0.004892      0.019864
     25.35126     12.62142     14.11285         0.018797      0.004396      0.005385
     11.76273      3.91930      7.93567        -0.012123      0.007122     -0.004921
     25.33797     17.48737      7.18625         0.011731     -0.004647      0.001344
     13.51467      5.79523      1.06260        -0.001492     -0.006786      0.007249
     23.61825     15.62774     14.12154         0.014661      0.015011      0.008524
      9.25923      9.82676      3.68079        -0.017278     -0.002308      0.010291
     27.82475     11.57185     11.42754         0.006793      0.000176     -0.011925
      9.26722      6.75959      8.03644        -0.012873      0.005749     -0.006565
     27.83365     14.64403      7.09451         0.011564     -0.006064      0.004567
      6.60406      2.40958      1.70365         0.001354      0.008058      0.004528
     30.49653     18.99468     13.42771        -0.004770     -0.008937     -0.005227
     11.92309      2.40272      1.68722        -0.013862     -0.010401     -0.012554
     25.16245     18.99715     13.41948         0.009866      0.006014      0.004783
      5.39147      4.51146      1.70367         0.008343     -0.004500      0.004492
     31.70887     16.89327     13.42773        -0.010142      0.001118     -0.005763
      8.05260      4.65947      8.03708        -0.010690      0.004219     -0.005415
     29.04762     16.74465      7.09749         0.011538     -0.004613      0.004805
     13.14036      3.09662      3.66177        -0.004935     -0.008047      0.003894
     23.94572     18.29447     11.44677         0.006680      0.002579      0.004698
      5.39280      3.11148      3.68527         0.008041      0.003579     -0.004120
     31.71050     18.29465     11.44731        -0.007570     -0.004265      0.002503
      8.04757      9.12262      1.70046        -0.010034     -0.005683      0.001548
     29.04152     12.27146     13.40633         0.015074      0.002251     -0.008067
     10.46744      9.12726      1.69986        -0.001530     -0.004659      0.003101
     26.61681     12.26756     13.40392         0.005647      0.006835      0.002931
     10.47453      4.66123      8.04037        -0.000117     -0.002761     -0.005809
     26.62525     16.74210      7.09098         0.000451      0.000943      0.002654
     13.13849      4.49458      1.68727        -0.006399      0.001914     -0.007151
     23.94608     16.90033     13.41766         0.011144      0.003516      0.016296
      8.04625      9.59401      3.01979         0.004750     -0.008475     -0.000830
     29.03951     11.80185     12.08657        -0.003588      0.009682     -0.000032
     10.47953      6.06036      8.04146        -0.025482     -0.006113     -0.006219
     26.62101     15.34306      7.09031         0.025303      0.006240      0.001894
      6.19803      3.57607      1.04212        -0.000876     -0.000941      0.020734
     30.90282     17.82865     14.08969        -0.003116     -0.001115     -0.022009
     12.33124      2.16379      3.00465        -0.004712      0.008764     -0.010080
     24.75366     19.23090     12.10155         0.001972     -0.010975      0.010807
      4.98526      4.27745      3.02396         0.017323     -0.009838     -0.006852
     32.11674     17.12807     12.10819        -0.018858      0.009589      0.006565
      8.05324      6.06036      8.03908         0.006669     -0.005329     -0.008307
     29.04749     15.34366      7.09390        -0.007416      0.004917      0.006372
     13.54733      4.25940      3.00427        -0.014223     -0.020339     -0.008242
     23.53693     17.12667     12.10164         0.019128      0.016542      0.013911
      6.19823      2.17502      3.02399         0.000045      0.020326     -0.006979
     30.90390     19.23026     12.10814        -0.001760     -0.020694      0.006801
      9.25998      8.89111      1.03574        -0.005040     -0.000138      0.021473
     27.82950     12.49901     14.06535         0.010410     -0.001316     -0.016307
     10.46903      9.59742      3.01880        -0.021640     -0.002162      0.001815
     26.60895     11.80153     12.08614         0.020132      0.009855      0.004302
      9.26447      3.95877      8.04181        -0.009892      0.022995     -0.005013
     27.83548     17.44486      7.09140         0.009779     -0.022443      0.003059
     12.32892      3.56842      1.02301        -0.005069     -0.002723      0.008449
     24.75401     17.83380     14.07877         0.002354      0.009294     -0.012262
     26.67006     10.37068      5.69129        -0.024121      0.004365      0.002792
     10.42421     11.03020      9.42186         0.007142     -0.003905     -0.010382
     26.68510     12.57696      7.24800         0.007954     -0.006680      0.005358
     10.41604      8.82507      7.86943        -0.010183      0.007108     -0.015344
     19.88372     14.28533      0.14912        -0.015307     -0.002862      0.006311
     17.20672      7.11138     14.97687         0.004970      0.001664     -0.010960
     19.87765     16.49050      1.70502        -0.020291     -0.009820     -0.015552
     17.21039      4.90719     13.41249         0.012335      0.018147     -0.002980
     22.88881      6.64160      1.70882        -0.008014      0.005685     -0.002755
     14.19942     14.75764     13.41690        -0.000171     -0.009377     -0.004029
     24.22916      4.60599      7.87439        -0.018692      0.004089     -0.005486
     12.87145     16.79883      7.25832         0.017316     -0.004701      0.005909
     14.18203      3.82429      5.65705        -0.008455     -0.010281     -0.006228
     22.90974     17.57865      9.44620         0.004938     -0.000607      0.000730
     22.32462      3.50048      9.43890        -0.010254     -0.000483     -0.005373
     14.77697     17.90475      5.69339         0.010485      0.000232      0.005410
     20.97697      7.74508      0.13641         0.021073      0.003022     -0.006422
     16.10531     13.65117     14.97775        -0.010833     -0.009394     -0.005631
     24.24499     12.47026     13.47057         0.004852      0.016061      0.015795
     12.81401      9.00675      1.77482        -0.013659      0.003912      0.032703
     16.12358      2.71279      7.24231         0.012487      0.004526     -0.008317
     20.97905     18.69240      7.87349        -0.006832     -0.004125     -0.002843
     22.35933     11.38642     15.00539         0.003847      0.008579     -0.000269
     14.79401     10.14387      0.16515         0.020824      0.021318      0.019620
     26.67376      8.83273      7.86904        -0.016808      0.008141     -0.004427
     10.42725     12.56955      7.24741         0.015335     -0.010815     -0.006640
     26.68191     11.03233      9.42461         0.002805      0.009405     -0.007040
     10.41190     10.36572      5.68173        -0.016362     -0.007725      0.008048
     19.88253      4.90507     13.41648        -0.013923      0.004154     -0.007396
     17.20721     16.49138      1.70904         0.006202     -0.009355      0.001126
     19.87515      7.10899     14.96982        -0.017284     -0.003391     -0.018835
     17.20895     14.28413      0.14391         0.016203      0.015499      0.005874
     22.89502      3.82969      5.69298        -0.004054      0.002976      0.003842
     14.20664     17.57550      9.43929         0.003574     -0.002619     -0.004156
     24.22301      8.95550      1.70962        -0.017057     -0.009349     -0.002837
     12.86538     12.44181     13.40848         0.019794     -0.001359     -0.014767
     14.20956      6.58376      1.77066        -0.001087     -0.008084      0.014942
     22.93282     14.74925     13.47539         0.012006     -0.002723      0.027440
     22.31887     10.06292      0.14883        -0.013478     -0.012056      0.001800
     14.76990     11.33686     14.97729         0.007522      0.004092     -0.006368
     20.98516      2.72179      7.25765         0.015232     -0.001014      0.005104
     16.11535     18.68285      7.87516        -0.016547     -0.000086     -0.004920
     24.26293     16.79422      7.24430         0.002920     -0.005420      0.004257
     12.83430      4.61426      7.87456        -0.006466      0.010788     -0.012001
     16.18998      7.72550      0.15698         0.036234     -0.000575      0.011759
     21.04644     13.66080     15.01170         0.015653      0.004634      0.007280
     22.32600     17.90239      5.67024        -0.012171     -0.021353     -0.003156
     14.76911      3.49911      9.44631         0.008699      0.008251      0.002877
     15.53135      8.95899      2.63721         0.003588     -0.004950      0.018576
 -----------------------------------------------------------------------------------
    total drift:                               -0.000813      0.000686      0.003149


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1144.16962410 eV

  energy  without entropy=    -1144.16727642  energy(sigma->0) =    -1144.16845026
 


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


    POTLOK:  cpu time    0.8059: real time    0.8083


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


 stress matrix after NEB project (eV)
     -2.44322     -0.62642     -0.42402
     -0.62642     -3.09160     -0.96414
     -0.42402     -0.96414     -2.17597
  FORCES: max atom, RMS     0.038099    0.016059
  FORCE total and by dimension    0.201219    0.036234
  Stress total and by dimension    4.823454    3.091602
 writing wavefunctions
     LOOP+:  cpu time  580.0089: real time  582.4682
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.427   0.516   8.351   9.294
  2        0.425   0.513   8.349   9.288
  3        0.424   0.510   8.348   9.283
  4        0.426   0.513   8.350   9.289
  5        0.423   0.508   8.347   9.278
  6        0.425   0.511   8.349   9.284
  7        0.424   0.509   8.349   9.281
  8        0.424   0.509   8.349   9.281
  9        0.417   0.492   8.307   9.216
 10        0.412   0.485   8.305   9.202
 11        0.454   0.545   8.337   9.336
 12        0.424   0.606   8.122   9.152
 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        0.636   0.049   0.000   0.685
 19        0.636   0.049   0.000   0.685
 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        0.635   0.049   0.000   0.684
 26        0.636   0.049   0.000   0.685
 27        0.636   0.049   0.000   0.685
 28        0.636   0.049   0.000   0.685
 29        0.636   0.048   0.000   0.685
 30        0.635   0.049   0.000   0.684
 31        0.635   0.049   0.000   0.684
 32        0.636   0.048   0.000   0.684
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.048   0.000   0.685
 36        0.635   0.049   0.000   0.684
 37        0.862   1.699   0.000   2.562
 38        0.862   1.700   0.000   2.562
 39        0.862   1.700   0.000   2.563
 40        0.862   1.700   0.000   2.562
 41        0.862   1.699   0.000   2.561
 42        0.862   1.699   0.000   2.561
 43        0.863   1.701   0.000   2.563
 44        0.863   1.700   0.000   2.563
 45        0.862   1.699   0.000   2.561
 46        0.862   1.699   0.000   2.561
 47        0.862   1.700   0.000   2.562
 48        0.862   1.700   0.000   2.562
 49        0.864   1.707   0.000   2.570
 50        0.864   1.707   0.000   2.571
 51        0.862   1.699   0.000   2.561
 52        0.862   1.699   0.000   2.561
 53        0.862   1.700   0.000   2.562
 54        0.862   1.699   0.000   2.561
 55        0.865   1.707   0.000   2.572
 56        0.865   1.707   0.000   2.572
 57        0.863   1.706   0.000   2.569
 58        0.863   1.706   0.000   2.569
 59        0.865   1.709   0.000   2.574
 60        0.865   1.709   0.000   2.574
 61        0.865   1.781   0.000   2.645
 62        0.864   1.779   0.000   2.643
 63        0.865   1.780   0.000   2.645
 64        0.865   1.780   0.000   2.644
 65        0.864   1.777   0.000   2.641
 66        0.864   1.777   0.000   2.642
 67        0.865   1.780   0.000   2.645
 68        0.865   1.782   0.000   2.647
 69        0.864   1.777   0.000   2.641
 70        0.864   1.777   0.000   2.642
 71        0.865   1.779   0.000   2.644
 72        0.865   1.779   0.000   2.643
 73        0.866   1.785   0.000   2.651
 74        0.866   1.783   0.000   2.649
 75        0.864   1.777   0.000   2.641
 76        0.864   1.778   0.000   2.642
 77        0.864   1.778   0.000   2.642
 78        0.865   1.780   0.000   2.644
 79        0.866   1.781   0.000   2.647
 80        0.866   1.781   0.000   2.647
 81        0.866   1.782   0.000   2.647
 82        0.865   1.782   0.000   2.647
 83        0.866   1.783   0.000   2.650
 84        0.866   1.783   0.000   2.650
 85        0.875   1.759   0.000   2.633
 86        0.875   1.759   0.000   2.633
 87        0.876   1.761   0.000   2.637
 88        0.876   1.761   0.000   2.636
 89        0.875   1.758   0.000   2.633
 90        0.875   1.758   0.000   2.633
 91        0.876   1.761   0.000   2.637
 92        0.876   1.761   0.000   2.636
 93        0.875   1.758   0.000   2.633
 94        0.875   1.758   0.000   2.633
 95        0.875   1.759   0.000   2.633
 96        0.875   1.758   0.000   2.633
 97        0.878   1.763   0.000   2.641
 98        0.876   1.762   0.000   2.638
 99        0.875   1.758   0.000   2.633
100        0.875   1.758   0.000   2.633
101        0.875   1.759   0.000   2.634
102        0.877   1.760   0.000   2.637
103        0.877   1.761   0.000   2.638
104        0.875   1.760   0.000   2.635
105        0.876   1.760   0.000   2.636
106        0.876   1.760   0.000   2.636
107        0.875   1.760   0.000   2.634
108        0.877   1.761   0.000   2.638
109        1.576   3.543   0.000   5.118
110        1.576   3.542   0.000   5.118
111        1.576   3.542   0.000   5.118
112        1.576   3.542   0.000   5.118
113        1.576   3.542   0.000   5.117
114        1.576   3.542   0.000   5.117
115        1.576   3.542   0.000   5.118
116        1.576   3.543   0.000   5.118
117        1.576   3.542   0.000   5.117
118        1.576   3.542   0.000   5.117
119        1.576   3.542   0.000   5.118
120        1.576   3.542   0.000   5.118
121        1.577   3.545   0.000   5.121
122        1.577   3.544   0.000   5.121
123        1.576   3.542   0.000   5.118
124        1.576   3.542   0.000   5.118
125        1.576   3.541   0.000   5.117
126        1.576   3.543   0.000   5.118
127        1.576   3.538   0.000   5.114
128        1.579   3.549   0.000   5.128
129        1.577   3.545   0.000   5.122
130        1.577   3.543   0.000   5.120
131        1.576   3.539   0.000   5.116
132        1.579   3.550   0.000   5.129
133        1.576   3.543   0.000   5.118
134        1.576   3.543   0.000   5.118
135        1.576   3.543   0.000   5.118
136        1.576   3.541   0.000   5.117
137        1.576   3.542   0.000   5.117
138        1.576   3.542   0.000   5.117
139        1.576   3.543   0.000   5.119
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.542   0.000   5.118
143        1.576   3.542   0.000   5.118
144        1.576   3.542   0.000   5.118
145        1.579   3.550   0.000   5.129
146        1.576   3.539   0.000   5.115
147        1.576   3.542   0.000   5.118
148        1.576   3.542   0.000   5.117
149        1.576   3.542   0.000   5.117
150        1.576   3.542   0.000   5.118
151        1.577   3.543   0.000   5.120
152        1.577   3.545   0.000   5.122
153        1.579   3.549   0.000   5.128
154        1.576   3.538   0.000   5.115
155        1.577   3.544   0.000   5.121
156        1.577   3.546   0.000   5.122
157        1.605   3.163   0.000   4.768
------------------------------------------------
tot      160.108 306.413  99.861 566.381
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000  -0.020  -0.021
  2       -0.001  -0.000  -0.018  -0.019
  3       -0.001  -0.000  -0.016  -0.017
  4       -0.001  -0.000  -0.015  -0.016
  5       -0.000  -0.000  -0.012  -0.012
  6       -0.001  -0.000  -0.010  -0.011
  7       -0.000  -0.000  -0.006  -0.006
  8       -0.000  -0.000  -0.006  -0.006
  9        0.005  -0.000   0.814   0.819
 10        0.006  -0.001   0.868   0.874
 11        0.001  -0.002  -0.209  -0.210
 12       -0.002  -0.032  -1.756  -1.789
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17        0.000   0.000   0.000   0.000
 18        0.000   0.000   0.000   0.000
 19       -0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000  -0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.000
 23        0.000  -0.000   0.000   0.000
 24        0.000  -0.000   0.000   0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27       -0.000  -0.000   0.000  -0.000
 28       -0.000  -0.000   0.000  -0.000
 29       -0.000  -0.000   0.000  -0.000
 30       -0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.000  -0.001   0.000  -0.001
 38       -0.000  -0.001   0.000  -0.001
 39        0.000   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.001   0.000  -0.001
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.001
 45       -0.000  -0.001   0.000  -0.001
 46       -0.000  -0.001   0.000  -0.001
 47       -0.000  -0.001   0.000  -0.001
 48       -0.000  -0.001   0.000  -0.001
 49       -0.000  -0.002   0.000  -0.002
 50       -0.000  -0.002   0.000  -0.002
 51        0.000   0.001   0.000   0.001
 52        0.000   0.001   0.000   0.001
 53        0.000   0.001   0.000   0.001
 54        0.000   0.001   0.000   0.001
 55        0.000   0.001   0.000   0.001
 56        0.000   0.001   0.000   0.001
 57       -0.000  -0.002   0.000  -0.002
 58       -0.000  -0.002   0.000  -0.002
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61       -0.000  -0.000   0.000  -0.001
 62       -0.000  -0.001   0.000  -0.001
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 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       -0.001  -0.003   0.000  -0.004
 74       -0.001  -0.003   0.000  -0.004
 75        0.000   0.000   0.000   0.001
 76        0.000   0.000   0.000   0.001
 77       -0.000  -0.000   0.000  -0.000
 78        0.000   0.000   0.000   0.000
 79       -0.001  -0.004   0.000  -0.005
 80       -0.001  -0.004   0.000  -0.005
 81       -0.001  -0.003   0.000  -0.003
 82       -0.001  -0.003   0.000  -0.003
 83       -0.001  -0.004   0.000  -0.005
 84       -0.001  -0.004   0.000  -0.005
 85        0.000   0.001   0.000   0.001
 86        0.000   0.001   0.000   0.001
 87        0.000  -0.000   0.000  -0.000
 88        0.000  -0.000   0.000  -0.000
 89        0.000   0.001   0.000   0.001
 90        0.000   0.001   0.000   0.001
 91        0.000   0.000   0.000   0.001
 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   0.001
 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       -0.001  -0.001   0.000  -0.001
102       -0.000   0.000   0.000  -0.000
103        0.000   0.001   0.000   0.001
104       -0.000  -0.000   0.000  -0.000
105        0.001   0.000   0.000   0.001
106        0.001   0.000   0.000   0.001
107       -0.001  -0.001   0.000  -0.002
108       -0.000  -0.000   0.000  -0.001
109        0.001   0.019   0.000   0.020
110        0.001   0.019   0.000   0.020
111       -0.001  -0.019   0.000  -0.019
112       -0.001  -0.019   0.000  -0.020
113        0.001   0.019   0.000   0.020
114        0.001   0.019   0.000   0.020
115       -0.001  -0.019   0.000  -0.020
116       -0.001  -0.019   0.000  -0.020
117        0.001   0.019   0.000   0.020
118        0.001   0.019   0.000   0.020
119        0.001   0.020   0.000   0.021
120        0.001   0.020   0.000   0.021
121        0.004   0.027   0.000   0.031
122        0.003   0.024   0.000   0.028
123       -0.001  -0.019   0.000  -0.020
124       -0.001  -0.020   0.000  -0.021
125       -0.001  -0.020   0.000  -0.021
126       -0.001  -0.019   0.000  -0.020
127       -0.000  -0.001   0.000  -0.002
128       -0.008  -0.088   0.000  -0.096
129        0.004   0.027   0.000   0.030
130        0.003   0.025   0.000   0.028
131       -0.000  -0.001   0.000  -0.002
132       -0.008  -0.089   0.000  -0.097
133       -0.001  -0.019   0.000  -0.020
134       -0.001  -0.019   0.000  -0.020
135        0.001   0.019   0.000   0.020
136        0.001   0.019   0.000   0.020
137        0.001   0.019   0.000   0.020
138        0.001   0.019   0.000   0.020
139       -0.001  -0.019   0.000  -0.020
140       -0.001  -0.019   0.000  -0.020
141       -0.001  -0.020   0.000  -0.021
142       -0.001  -0.019   0.000  -0.020
143       -0.001  -0.019   0.000  -0.020
144       -0.001  -0.019   0.000  -0.020
145       -0.008  -0.088   0.000  -0.096
146       -0.000  -0.001   0.000  -0.002
147        0.001   0.020   0.000   0.021
148        0.001   0.019   0.000   0.020
149        0.001   0.020   0.000   0.021
150        0.001   0.020   0.000   0.021
151        0.003   0.025   0.000   0.028
152        0.004   0.027   0.000   0.030
153       -0.008  -0.088   0.000  -0.096
154       -0.000  -0.001   0.000  -0.002
155        0.003   0.024   0.000   0.028
156        0.004   0.027   0.000   0.030
157       -0.013  -1.088   0.000  -1.101
------------------------------------------------
tot       -0.016  -1.306  -0.386  -1.709
 

 total amount of memory used by VASP on root node   133812. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18713. kBytes
   fftplans  :      13621. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      26502. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      702.511
                            User time (sec):      696.402
                          System time (sec):        6.109
                         Elapsed time (sec):      707.804
  
                   Maximum memory used (kb):      416876.
                   Average memory used (kb):           0.
  
                          Minor page faults:       227267
                          Major page faults:            7
                 Voluntary context switches:        27586
