 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.02  13:43:36
 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  0.935  0.500  0.500- 110 1.89 136 1.89 112 1.90 134 1.90   2 2.36
   2  0.063  0.500  0.499- 137 1.89 111 1.90 113 1.90 135 1.90   1 2.36
   3  0.500  0.937  0.063- 141 1.89 116 1.89 139 1.90 114 1.90   4 2.36
   4  0.500  0.064  0.935- 140 1.89 117 1.89 115 1.90 138 1.90   3 2.36
   5  0.936  0.500  0.063- 126 1.89 144 1.89 118 1.90 148 1.90   6 2.36
   6  0.064  0.500  0.936- 127 1.89 145 1.89 149 1.90 119 1.90   5 2.36
   7  0.936  0.064  0.500- 124 1.90 142 1.90 120 1.90 150 1.90   8 2.37
   8  0.064  0.936  0.500- 143 1.90 125 1.90 151 1.90 121 1.90   7 2.37
   9  0.500  0.935  0.500- 156 1.89 123 1.89 152 1.90 131 1.90  10 2.36
  10  0.500  0.063  0.499- 122 1.89 157 1.90 130 1.90 153 1.90   9 2.36
  11  0.500  0.500  0.948- 155 1.88 128 1.88 147 1.88 132 1.88  12 2.48
  12  0.499  0.499  0.082- 158 1.85 129 2.01 146 2.01 154 2.02 133 2.02  11 2.48
  13  0.000  0.528  0.234-  86 1.09
  14  0.999  0.472  0.762-  87 1.09
  15  0.235  0.235  0.527-  88 1.09
  16  0.765  0.765  0.471-  89 1.09
  17  0.235  0.235  0.002-  90 1.09
  18  0.765  0.765  0.998-  91 1.09
  19  0.528  1.000  0.234-  92 1.09
  20  0.472  1.000  0.762-  93 1.09
  21  0.002  0.235  0.234-  94 1.09
  22  0.998  0.765  0.765-  95 1.09
  23  0.002  0.235  0.528-  96 1.09
  24  0.998  0.765  0.472-  97 1.09
  25  0.529  0.231  0.235-  98 1.09
  26  0.472  0.765  0.766-  99 1.09
  27  0.235  0.002  0.234- 100 1.09
  28  0.765  0.998  0.765- 101 1.09
  29  0.234  0.528  0.002- 102 1.09
  30  0.769  0.470  0.997- 103 1.09
  31  0.232  0.529  0.235- 104 1.09
  32  0.765  0.472  0.766- 105 1.09
  33  0.235  0.002  0.528- 106 1.09
  34  0.765  0.998  0.472- 107 1.09
  35  0.528  0.234  0.003- 108 1.09
  36  0.470  0.769  0.997- 109 1.09
  37  0.524  0.532  0.176- 158 0.98
  38  0.066  0.524  0.339- 137 1.28 110 1.28  62 1.49
  39  0.931  0.476  0.660- 136 1.28 111 1.28  63 1.49
  40  0.068  0.339  0.523- 113 1.28 134 1.28  64 1.49
  41  0.931  0.661  0.476- 135 1.28 112 1.28  65 1.49
  42  0.339  0.069  0.068- 139 1.28 115 1.28  66 1.49
  43  0.661  0.931  0.931- 138 1.28 114 1.28  67 1.49
  44  0.524  0.068  0.068- 140 1.28 116 1.28  68 1.49
  45  0.476  0.934  0.929- 117 1.28 141 1.28  69 1.49
  46  0.069  0.339  0.068- 118 1.28 149 1.28  70 1.49
  47  0.931  0.661  0.931- 119 1.28 148 1.28  71 1.49
  48  0.069  0.069  0.524- 151 1.28 120 1.28  72 1.49
  49  0.931  0.931  0.476- 150 1.28 121 1.28  73 1.50
  50  0.524  0.066  0.339- 122 1.28 156 1.28  74 1.49
  51  0.476  0.931  0.661- 123 1.28 157 1.28  75 1.49
  52  0.069  0.068  0.339- 142 1.28 125 1.28  76 1.49
  53  0.931  0.931  0.661- 143 1.28 124 1.28  77 1.49
  54  0.068  0.524  0.068- 127 1.28 144 1.28  78 1.49
  55  0.934  0.476  0.929- 145 1.28 126 1.28  79 1.49
  56  0.336  0.524  0.073- 129 1.26 155 1.29  80 1.50
  57  0.663  0.476  0.935- 154 1.27 128 1.29  81 1.50
  58  0.339  0.068  0.523- 153 1.28 131 1.28  82 1.49
  59  0.661  0.931  0.476- 130 1.28 152 1.28  83 1.49
  60  0.524  0.336  0.073- 146 1.26 132 1.29  84 1.50
  61  0.476  0.663  0.936- 133 1.27 147 1.29  85 1.50
  62  0.110  0.530  0.244- 104 1.40  86 1.40  38 1.49
  63  0.887  0.470  0.755-  87 1.40 105 1.40  39 1.49
  64  0.113  0.244  0.529-  96 1.40  88 1.40  40 1.49
  65  0.887  0.756  0.470-  89 1.40  97 1.40  41 1.49
  66  0.244  0.113  0.113-  90 1.40 100 1.40  42 1.49
  67  0.756  0.887  0.887- 101 1.40  91 1.40  43 1.49
  68  0.530  0.112  0.113-  92 1.40 108 1.40  44 1.49
  69  0.470  0.890  0.885- 109 1.40  93 1.40  45 1.49
  70  0.113  0.244  0.113-  90 1.40  94 1.40  46 1.49
  71  0.887  0.756  0.887-  95 1.40  91 1.40  47 1.49
  72  0.113  0.113  0.529-  96 1.40 106 1.40  48 1.49
  73  0.887  0.887  0.470-  97 1.40 107 1.40  49 1.50
  74  0.530  0.110  0.244-  98 1.40  92 1.40  50 1.49
  75  0.470  0.887  0.755-  93 1.40  99 1.40  51 1.49
  76  0.113  0.113  0.244- 100 1.40  94 1.40  52 1.49
  77  0.887  0.887  0.756- 101 1.40  95 1.40  53 1.49
  78  0.112  0.530  0.113-  86 1.40 102 1.40  54 1.49
  79  0.889  0.470  0.885- 103 1.40  87 1.40  55 1.49
  80  0.242  0.530  0.114- 102 1.40 104 1.40  56 1.50
  81  0.758  0.470  0.887- 103 1.40 105 1.40  57 1.50
  82  0.244  0.113  0.529- 106 1.40  88 1.40  58 1.49
  83  0.756  0.887  0.470-  89 1.40 107 1.40  59 1.49
  84  0.530  0.241  0.114- 108 1.40  98 1.40  60 1.50
  85  0.470  0.758  0.887- 109 1.40  99 1.40  61 1.50
  86  0.067  0.530  0.200-  13 1.09  62 1.40  78 1.40
  87  0.932  0.470  0.798-  14 1.09  79 1.40  63 1.40
  88  0.200  0.201  0.529-  15 1.09  82 1.40  64 1.40
  89  0.800  0.799  0.470-  16 1.09  83 1.40  65 1.40
  90  0.200  0.200  0.069-  17 1.09  70 1.40  66 1.40
  91  0.799  0.799  0.930-  18 1.09  71 1.40  67 1.40
  92  0.530  0.067  0.200-  19 1.09  74 1.40  68 1.40
  93  0.470  0.932  0.798-  20 1.09  69 1.40  75 1.40
  94  0.069  0.200  0.200-  21 1.09  76 1.40  70 1.40
  95  0.930  0.800  0.800-  22 1.09  77 1.40  71 1.40
  96  0.069  0.200  0.530-  23 1.09  72 1.40  64 1.40
  97  0.930  0.799  0.470-  24 1.09  73 1.40  65 1.40
  98  0.531  0.197  0.201-  25 1.09  74 1.40  84 1.40
  99  0.470  0.800  0.800-  26 1.09  85 1.40  75 1.40
 100  0.200  0.069  0.200-  27 1.09  76 1.40  66 1.40
 101  0.800  0.931  0.800-  28 1.09  77 1.40  67 1.40
 102  0.199  0.530  0.070-  29 1.09  80 1.40  78 1.40
 103  0.803  0.469  0.929-  30 1.09  79 1.40  81 1.40
 104  0.197  0.531  0.201-  31 1.09  62 1.40  80 1.40
 105  0.800  0.470  0.800-  32 1.09  81 1.40  63 1.40
 106  0.200  0.069  0.530-  33 1.09  72 1.40  82 1.40
 107  0.800  0.930  0.470-  34 1.09  73 1.40  83 1.40
 108  0.530  0.199  0.070-  35 1.09  84 1.40  68 1.40
 109  0.469  0.803  0.930-  36 1.09  69 1.40  85 1.40
 110  0.988  0.520  0.377-  38 1.28   1 1.89
 111  0.010  0.480  0.622-  39 1.28   2 1.90
 112  0.886  0.624  0.480-  41 1.28   1 1.90
 113  0.113  0.377  0.519-  40 1.28   2 1.90
 114  0.623  0.887  0.009-  43 1.28   3 1.90
 115  0.376  0.114  0.990-  42 1.28   4 1.90
 116  0.520  0.989  0.113-  44 1.28   3 1.89
 117  0.480  0.012  0.885-  45 1.28   4 1.89
 118  0.990  0.376  0.112-  46 1.28   5 1.90
 119  0.010  0.624  0.886-  47 1.28   6 1.90
 120  0.990  0.113  0.520-  48 1.28   7 1.90
 121  0.010  0.886  0.480-  49 1.28   8 1.90
 122  0.521  0.111  0.376-  50 1.28  10 1.89
 123  0.480  0.886  0.623-  51 1.28   9 1.89
 124  0.887  0.010  0.624-  53 1.28   7 1.90
 125  0.113  0.990  0.376-  52 1.28   8 1.90
 126  0.889  0.479  0.008-  55 1.28   5 1.89
 127  0.113  0.520  0.990-  54 1.28   6 1.89
 128  0.622  0.480  0.894-  57 1.29  11 1.88
 129  0.370  0.522  0.120-  56 1.26  12 2.01
 130  0.624  0.010  0.479-  59 1.28  10 1.90
 131  0.376  0.990  0.520-  58 1.28   9 1.90
 132  0.520  0.378  0.994-  60 1.29  11 1.88
 133  0.479  0.630  0.014-  61 1.27  12 2.02
 134  0.990  0.376  0.520-  40 1.28   1 1.90
 135  0.010  0.623  0.479-  41 1.28   2 1.90
 136  0.886  0.480  0.623-  39 1.28   1 1.89
 137  0.111  0.520  0.376-  38 1.28   2 1.89
 138  0.624  0.010  0.886-  43 1.28   4 1.90
 139  0.376  0.990  0.112-  42 1.28   3 1.90
 140  0.520  0.113  0.990-  44 1.28   4 1.89
 141  0.479  0.889  0.008-  45 1.28   3 1.89
 142  0.990  0.113  0.376-  52 1.28   7 1.90
 143  0.010  0.887  0.624-  53 1.28   8 1.90
 144  0.989  0.520  0.113-  54 1.28   5 1.89
 145  0.012  0.480  0.885-  55 1.28   6 1.89
 146  0.522  0.369  0.120-  60 1.26  12 2.01
 147  0.480  0.622  0.895-  61 1.29  11 1.88
 148  0.887  0.623  0.009-  47 1.28   5 1.90
 149  0.114  0.376  0.990-  46 1.28   6 1.90
 150  0.887  0.010  0.480-  49 1.28   7 1.90
 151  0.113  0.990  0.520-  48 1.28   8 1.90
 152  0.624  0.886  0.480-  59 1.28   9 1.90
 153  0.377  0.113  0.519-  58 1.28  10 1.90
 154  0.629  0.479  0.013-  57 1.27  12 2.02
 155  0.378  0.520  0.994-  56 1.29  11 1.88
 156  0.520  0.987  0.377-  50 1.28   9 1.89
 157  0.480  0.010  0.623-  51 1.28  10 1.90
 158  0.496  0.493  0.186-  37 0.98  12 1.85
 

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 =    158
   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  25  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 =     727.0000    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.               =      28.50       192.31
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.891453  1.684601 10.812382  0.794688
  Thomas-Fermi vector in A             =   2.013275
 
 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           86
 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) 
   0.93534181  0.49994213  0.50008618
   0.06321597  0.50004377  0.49916886
   0.49967072  0.93650660  0.06274993
   0.49991848  0.06448151  0.93547675
   0.93644934  0.49961013  0.06279025
   0.06437634  0.49992558  0.93550583
   0.93612028  0.06369748  0.49989452
   0.06376499  0.93605318  0.49999101
   0.49992347  0.93524621  0.50023422
   0.50012044  0.06310472  0.49919860
   0.49969058  0.49964121  0.94763588
   0.49942144  0.49903216  0.08176981
   0.00000390  0.52812305  0.23428043
   0.99946221  0.47163675  0.76240439
   0.23495181  0.23505523  0.52716765
   0.76528811  0.76513652  0.47136569
   0.23470862  0.23462138  0.00172163
   0.76485033  0.76499965  0.99769334
   0.52820831  0.99979365  0.23419782
   0.47164337  0.99953021  0.76239910
   0.00212878  0.23462514  0.23449720
   0.99778323  0.76524496  0.76526937
   0.00203394  0.23475419  0.52816163
   0.99777794  0.76491329  0.47170804
   0.52933190  0.23136411  0.23527243
   0.47215513  0.76468552  0.76615827
   0.23482338  0.00200513  0.23446350
   0.76516138  0.99789834  0.76523103
   0.23384393  0.52806034  0.00249223
   0.76864950  0.47043772  0.99688243
   0.23166504  0.52914529  0.23525591
   0.76482183  0.47223230  0.76568441
   0.23469716  0.00212917  0.52812991
   0.76509872  0.99759431  0.47174373
   0.52814072  0.23373736  0.00250215
   0.47028434  0.76901160  0.99711374
   0.52370014  0.53176280  0.17586068
   0.06613706  0.52402542  0.33899253
   0.93131612  0.47624652  0.66035570
   0.06842090  0.33902242  0.52323070
   0.93115643  0.66095022  0.47593710
   0.33884637  0.06872199  0.06809657
   0.66081092  0.93138061  0.93101968
   0.52362803  0.06776077  0.06842305
   0.47578688  0.93396530  0.92926302
   0.06875648  0.33875597  0.06809723
   0.93124378  0.66086032  0.93107982
   0.06856849  0.06863129  0.52362459
   0.93122589  0.93102586  0.47641427
   0.52410743  0.06588161  0.33903416
   0.47624832  0.93123916  0.66052092
   0.06868628  0.06849261  0.33874139
   0.93129629  0.93137646  0.66111044
   0.06780322  0.52355121  0.06847526
   0.93376771  0.47584140  0.92924121
   0.33648254  0.52413768  0.07299842
   0.66275071  0.47590433  0.93536374
   0.33900098  0.06848682  0.52323400
   0.66104286  0.93099567  0.47602103
   0.52424981  0.33625697  0.07325221
   0.47577648  0.66282258  0.93614425
   0.11025756  0.53013948  0.24426654
   0.88740643  0.47031608  0.75508036
   0.11311496  0.24410484  0.52916817
   0.88683799  0.75580908  0.47009347
   0.24397054  0.11300949  0.11273998
   0.75577609  0.88679854  0.88678867
   0.52979011  0.11151582  0.11311801
   0.46966160  0.88969579  0.88505316
   0.11309176  0.24386416  0.11274527
   0.88667680  0.75585591  0.88682105
   0.11305709  0.11312597  0.52949598
   0.88674919  0.88656620  0.47039682
   0.53026052  0.10997794  0.24429166
   0.47027633  0.88737160  0.75528920
   0.11315288  0.11299003  0.24374906
   0.88680140  0.88689720  0.75603337
   0.11165498  0.52968461  0.11313850
   0.88948795  0.46976188  0.88495997
   0.24160168  0.53011563  0.11392893
   0.75763744  0.47004391  0.88679660
   0.24406232  0.11319659  0.52915165
   0.75593560  0.88667750  0.47013974
   0.53024121  0.24137664  0.11397717
   0.46990023  0.75773213  0.88721626
   0.06718840  0.52991098  0.20031575
   0.93223358  0.46998128  0.79769218
   0.20045839  0.20052930  0.52905648
   0.79964326  0.79949997  0.46992098
   0.20030517  0.20021739  0.06902380
   0.79936541  0.79948133  0.93048700
   0.53001731  0.06696947  0.20029658
   0.46993674  0.93232190  0.79777942
   0.06941388  0.20022406  0.20004610
   0.93046255  0.79962768  0.79967090
   0.06936310  0.20036952  0.52956537
   0.93049661  0.79935673  0.47015427
   0.53065628  0.19696010  0.20103744
   0.47025418  0.79995501  0.79991675
   0.20038460  0.06928539  0.20003487
   0.79954048  0.93058167  0.79964182
   0.19897137  0.52985252  0.06969527
   0.80250606  0.46941082  0.92945468
   0.19725284  0.53050562  0.20100043
   0.79999149  0.47034397  0.79953541
   0.20031333  0.06945321  0.52954687
   0.79952404  0.93031826  0.47017542
   0.52995856  0.19882645  0.06969527
   0.46925630  0.80275494  0.92969459
   0.98760574  0.52039105  0.37689746
   0.00992208  0.47973853  0.62246662
   0.88631768  0.62359090  0.47974914
   0.11296762  0.37664497  0.51944576
   0.62312015  0.88672626  0.00941246
   0.37627459  0.11355895  0.98967934
   0.51997493  0.98921519  0.11272742
   0.47950796  0.01241021  0.88485885
   0.99004774  0.37617784  0.11245778
   0.00991145  0.62361290  0.88649325
   0.99006429  0.11325122  0.52006369
   0.00973531  0.88642491  0.47997054
   0.52062388  0.11084957  0.37604557
   0.47957342  0.88640785  0.62347713
   0.88665822  0.00987118  0.62364698
   0.11329665  0.98998270  0.37622797
   0.88877833  0.47928224  0.00781441
   0.11274170  0.52019676  0.98989149
   0.62160130  0.47969995  0.89375912
   0.36975633  0.52172612  0.11960403
   0.62354163  0.00969654  0.47905652
   0.37626307  0.98976366  0.52020182
   0.51968862  0.37772187  0.99442456
   0.47866111  0.62963379  0.01357213
   0.98972277  0.37631521  0.52012053
   0.00983862  0.62342376  0.47903802
   0.88646013  0.47965175  0.62328151
   0.11109543  0.52049978  0.37604292
   0.62355301  0.01004429  0.88642848
   0.37630698  0.99002592  0.11246174
   0.52019159  0.11276614  0.98986703
   0.47929677  0.88893065  0.00781904
   0.99012362  0.11306643  0.37615924
   0.00984256  0.88675345  0.62373356
   0.98928386  0.51984569  0.11282061
   0.01221028  0.47958541  0.88483837
   0.52184168  0.36921962  0.12010102
   0.47958392  0.62162666  0.89454889
   0.88659536  0.62314935  0.00946070
   0.11357297  0.37621976  0.98968595
   0.88664874  0.00958252  0.47982977
   0.11316966  0.99007271  0.52022231
   0.62363491  0.88614304  0.47993022
   0.37666369  0.11302075  0.51940610
   0.62932181  0.47880569  0.01280483
   0.37785117  0.51958145  0.99421836
   0.52039445  0.98737645  0.37700519
   0.47982832  0.00982053  0.62256047
   0.49567643  0.49297268  0.18645547
 
 position of ions in cartesian coordinates  (Angst):
  26.62180000 10.70170000  7.56681000
  10.44493000 10.69842000  7.55293000
  18.53724000 15.36721000  0.94947000
  18.54837000  6.04349000 14.15471000
  22.58105000  8.35509000  0.95008000
  14.51465000 13.03267000 14.15515000
  22.58602000  3.69880000  7.56391000
  14.50899000 17.70092000  7.56537000
  22.59018000 17.68927000  7.56905000
  14.49058000  3.68556000  7.55338000
  22.69535000 13.09305000 14.33869000
  14.64928000  8.44743000  1.23726000
   7.07533000  9.73089000  3.54490000
  29.98229000 11.65184000 11.53595000
  11.42962000  6.59517000  7.97658000
  25.66351000 14.80439000  7.13224000
   6.54483000  3.77497000  0.02605000
  30.53856000 17.62015000 15.09611000
  21.24472000 17.30092000  3.54365000
  25.09538000 20.12468000 11.53587000
   4.39302000  5.02131000  3.54818000
  32.70249000 16.37969000 11.57930000
   7.11773000  6.59566000  7.99162000
  29.97500000 14.80264000  7.13742000
  14.14435000  4.97312000  3.55991000
  22.96035000 16.37547000 11.59275000
   6.54813000  1.28750000  3.54767000
  30.54837000 20.11365000 11.57872000
   9.25912000  8.48889000  0.03771000
  27.86788000 12.88799000 15.08384000
  11.38889000  9.75252000  3.55966000
  25.66800000 11.67896000 11.58558000
   9.27223000  2.86178000  7.99114000
  27.82076000 18.53744000  7.13796000
  11.98413000  3.76496000  0.03786000
  25.10913000 17.68144000 15.08734000
  16.27634000  9.47653000  2.66095000
   9.23517000 10.22575000  5.12930000
  27.81460000 11.17946000  9.99185000
   9.27042000  8.24280000  7.91701000
  27.81428000 13.15664000  7.20141000
   7.55195000  1.46760000  1.03037000
  29.53496000 19.93365000 14.08727000
  10.97193000  1.45392000  1.03531000
  26.11228000 19.96573000 14.06069000
   5.05043000  5.80174000  1.03038000
  32.03889000 15.59203000 14.08818000
   6.76753000  3.90504000  7.92297000
  30.32635000 17.49400000  7.20863000
  13.47471000  2.87261000  5.12993000
  23.60155000 18.48313000  9.99435000
   5.05267000  2.91295000  5.12550000
  32.04493000 18.48849000 10.00327000
   6.75120000  8.76979000  1.03610000
  30.35161000 12.61257000 14.06036000
  11.77996000  8.80342000  1.10454000
  25.38433000 12.64636000 14.15300000
  11.77641000  3.90063000  7.91706000
  25.31320000 17.49141000  7.20268000
  13.51997000  5.78923000  1.10838000
  23.65969000 15.65064000 14.16481000
   9.23083000  9.81672000  3.69600000
  27.82454000 11.59143000 11.42513000
   9.27330000  6.75113000  8.00685000
  27.81869000 14.64787000  7.11299000
   6.61824000  2.41745000  1.70587000
  30.47142000 18.98128000 13.41801000
  11.90701000  2.39550000  1.71159000
  25.17761000 19.01849000 13.39175000
   5.40614000  4.51774000  1.70595000
  31.68346000 16.87978000 13.41850000
   8.05976000  4.65063000  8.01181000
  29.03331000 16.74819000  7.11758000
  13.11878000  3.07312000  3.69638000
  23.96320000 18.28643000 11.42829000
   5.40848000  3.11856000  3.68817000
  31.68812000 18.28280000 11.43955000
   8.03562000  9.10736000  1.71190000
  29.06330000 12.27791000 13.39034000
  10.45618000  9.11851000  1.72386000
  26.63844000 12.29227000 13.41813000
  10.48607000  4.64992000  8.00660000
  26.60666000 16.74860000  7.11369000
  13.12848000  4.48441000  1.72459000
  23.97746000 16.91201000 13.42448000
   8.02233000  9.57774000  3.03098000
  29.04798000 11.81420000 12.06989000
  10.48723000  6.05113000  8.00516000
  26.60595000 15.34820000  7.11038000
   6.21229000  3.58311000  1.04440000
  30.87478000 17.81377000 14.07921000
  12.30686000  2.14727000  3.03069000
  24.76837000 19.23539000 12.07121000
   5.00153000  4.28471000  3.02690000
  32.09269000 17.11573000 12.09983000
   8.05995000  6.05129000  8.01286000
  29.03282000 15.34715000  7.11391000
  13.53192000  4.23763000  3.04190000
  23.56570000 17.12230000 12.10355000
   6.21450000  2.18304000  3.02673000
  30.88039000 19.21743000 12.09939000
   9.25287000  8.87746000  1.05456000
  27.86031000 12.51050000 14.06359000
  10.44561000  9.59095000  3.04134000
  26.61667000 11.82989000 12.09778000
   9.27268000  3.94994000  8.01258000
  27.82012000 17.44924000  7.11423000
  12.31742000  3.56438000  1.05456000
  24.77755000 17.86207000 14.06722000
  26.63733000 10.37036000  5.70284000
  10.41265000 11.03265000  9.41855000
  26.67164000 12.57742000  7.25909000
  10.41034000  8.82639000  7.85974000
  19.86905000 14.28265000  0.14242000
  17.21446000  7.12140000 14.97485000
  19.86663000 16.48078000  1.70568000
  17.21698000  4.93672000 13.38881000
  22.89022000  6.63988000  1.70160000
  14.19786000 14.75548000 13.41354000
  24.23319000  4.60214000  7.86909000
  12.86092000 16.79718000  7.26244000
  14.17091000  3.79252000  5.68995000
  22.90338000 17.56524000  9.43384000
  22.31792000  3.49744000  9.43641000
  14.77924000 17.90388000  5.69271000
  20.99839000  7.73448000  0.11824000
  16.10418000 13.64921000 14.97806000
  24.27054000 12.48453000 13.52348000
  12.80699000  9.01424000  1.80973000
  16.09626000  2.72050000  7.24861000
  20.98874000 18.67120000  7.87118000
  22.36889000 11.38671000 15.04665000
  14.84350000 10.17850000  0.20536000
  26.66867000  8.82471000  7.86995000
  10.41348000 12.57093000  7.24833000
  26.67051000 11.03562000  9.43088000
  10.37982000 10.36753000  5.68991000
  19.88020000  4.90715000 13.41256000
  17.20807000 16.49237000  1.70166000
  19.87708000  7.10968000 14.97769000
  17.20822000 14.30950000  0.11831000
  22.89711000  3.82871000  5.69167000
  14.20011000 17.57216000  9.43772000
  24.21269000  8.94774000  1.70709000
  12.88852000 12.43493000 13.38850000
  14.21599000  6.56912000  1.81725000
  22.96196000 14.76673000 13.53543000
  22.30831000 10.05241000  0.14315000
  14.78155000 11.33723000 14.97495000
  20.98041000  2.72281000  7.26031000
  16.11402000 18.67627000  7.87149000
  24.23969000 16.79244000  7.26183000
  12.85244000  4.59492000  7.85914000
  16.22993000  7.75355000  0.19375000
  21.05378000 13.66250000 15.04353000
  22.30990000 17.86621000  5.70447000
  14.76470000  3.49081000  9.41997000
  15.49512000  8.91066000  2.82126000
 


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


 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   133909. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18810. kBytes
   fftplans  :      13621. kBytes
   grid      :      44728. kBytes
   one-center:        248. kBytes
   wavefun   :      26502. kBytes
 
     INWAV:  cpu time    3.4818: real time    3.4937
 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          413 (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    0.0113: real time    0.0124


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


    POTLOK:  cpu time    0.7518: real time    0.7533
    SETDIJ:  cpu time    0.0401: real time    0.0524
    TRIAL :  cpu time    6.5949: real time    6.6171
    CORREC:  cpu time    3.2233: real time    3.2271
    CHARGE:  cpu time    0.9036: real time    0.9039
    --------------------------------------------
      LOOP:  cpu time   11.5269: real time   11.5673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140171E+04  (-0.1220351E+00)
 number of electron     726.9999985 magnetization       2.9999974
 augmentation part      112.6308300 magnetization       2.0318316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72457.44493954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.61494486
  PAW double counting   =     68498.29196664   -69475.07282052
  entropy T*S    EENTRO =        -0.00037673
  eigenvalues    EBANDS =     -7788.23700580
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17100096 eV

  energy without entropy =    -1140.17062423  energy(sigma->0) =    -1140.17081260


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




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


    POTLOK:  cpu time    0.7477: real time    0.7480
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time    6.5765: real time    6.5786
    CORREC:  cpu time    3.1923: real time    3.1938
    CHARGE:  cpu time    0.9023: real time    0.9025
    --------------------------------------------
      LOOP:  cpu time   11.4532: real time   11.4584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3088754E+00  (-0.3976828E+00)
 number of electron     726.9999985 magnetization       2.9999800
 augmentation part      112.4609730 magnetization       2.1786941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72471.81285240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.80591818
  PAW double counting   =     68508.18450812   -69486.40234546
  entropy T*S    EENTRO =        -0.00790743
  eigenvalues    EBANDS =     -7772.31858610
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.86212557 eV

  energy without entropy =    -1139.85421814  energy(sigma->0) =    -1139.85817186


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




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


    POTLOK:  cpu time    0.7678: real time    0.7682
    SETDIJ:  cpu time    0.0333: real time    0.0333
    TRIAL :  cpu time    6.5376: real time    6.5400
    CORREC:  cpu time    3.2195: real time    3.2218
    CHARGE:  cpu time    0.9056: real time    0.9059
    --------------------------------------------
      LOOP:  cpu time   11.4648: real time   11.4700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4290434E+01  (-0.9586472E+00)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6387991 magnetization       2.0296330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72417.26019604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.21282939
  PAW double counting   =     68472.78998095   -69445.44131026
  entropy T*S    EENTRO =        -0.00001264
  eigenvalues    EBANDS =     -7827.54669666
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1135.57169122 eV

  energy without entropy =    -1135.57167857  energy(sigma->0) =    -1135.57168489


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




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


    POTLOK:  cpu time    0.7454: real time    0.7460
    SETDIJ:  cpu time    0.0323: real time    0.0324
    TRIAL :  cpu time    6.5379: real time    6.5419
    CORREC:  cpu time    3.1992: real time    3.2001
    CHARGE:  cpu time    0.9073: real time    0.9077
    --------------------------------------------
      LOOP:  cpu time   11.4232: real time   11.4288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4184550E+01  (-0.4784255E-01)
 number of electron     726.9999985 magnetization       2.9999918
 augmentation part      112.6166936 magnetization       2.0432325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72473.75419599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.84132993
  PAW double counting   =     68509.61257081   -69488.13043202
  entropy T*S    EENTRO =        -0.00224729
  eigenvalues    EBANDS =     -7770.00710998
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.75624107 eV

  energy without entropy =    -1139.75399377  energy(sigma->0) =    -1139.75511742


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




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


    POTLOK:  cpu time    0.7637: real time    0.7640
    SETDIJ:  cpu time    0.0386: real time    0.0386
    TRIAL :  cpu time    6.5761: real time    6.5782
    CORREC:  cpu time    3.1974: real time    3.1985
    CHARGE:  cpu time    0.8990: real time    0.8993
    --------------------------------------------
      LOOP:  cpu time   11.4757: real time   11.4795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2927684E+00  (-0.3431962E+00)
 number of electron     726.9999985 magnetization       2.9995826
 augmentation part      112.4746711 magnetization       2.1747151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72467.01807104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.74012097
  PAW double counting   =     68505.03715317   -69482.74945577
  entropy T*S    EENTRO =        -0.00793801
  eigenvalues    EBANDS =     -7777.73811836
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.04900951 eV

  energy without entropy =    -1140.04107150  energy(sigma->0) =    -1140.04504050


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




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


    POTLOK:  cpu time    0.7430: real time    0.7431
    SETDIJ:  cpu time    0.0334: real time    0.0334
    TRIAL :  cpu time    6.5467: real time    6.5496
    CORREC:  cpu time    3.1867: real time    3.1886
    CHARGE:  cpu time    0.9092: real time    0.9097
    --------------------------------------------
      LOOP:  cpu time   11.4197: real time   11.4253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3910336E+01  (-0.1113296E+02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6929816 magnetization       2.0390048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72419.65704713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.24197052
  PAW double counting   =     68474.22104727   -69447.31035798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7825.30795750
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1136.13867401 eV

  energy without entropy =    -1136.13867401  energy(sigma->0) =    -1136.13867401


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




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


    POTLOK:  cpu time    0.7475: real time    0.7478
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    6.6043: real time    6.6067
    CORREC:  cpu time    3.1853: real time    3.1864
    CHARGE:  cpu time    0.8982: real time    0.8987
    --------------------------------------------
      LOOP:  cpu time   11.4693: real time   11.4734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2663359E+01  (-0.3390253E+00)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6680168 magnetization       2.0333953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72480.41684959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2814.00935327
  PAW double counting   =     68514.11257750   -69494.87586834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7760.31285426
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1138.80203260 eV

  energy without entropy =    -1138.80203260  energy(sigma->0) =    -1138.80203260


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




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


    POTLOK:  cpu time    0.7422: real time    0.7425
    SETDIJ:  cpu time    0.0328: real time    0.0329
    TRIAL :  cpu time    6.5198: real time    6.5215
    CORREC:  cpu time    3.2115: real time    3.2124
    CHARGE:  cpu time    0.9045: real time    0.9047
    --------------------------------------------
      LOOP:  cpu time   11.4119: real time   11.4148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5769027E+00  (-0.1086791E+00)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6551424 magnetization       2.0312078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72478.47768225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.92819320
  PAW double counting   =     68512.66614260   -69492.34544380
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7763.83175385
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.37893528 eV

  energy without entropy =    -1139.37893528  energy(sigma->0) =    -1139.37893528


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




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


    POTLOK:  cpu time    0.7655: real time    0.7663
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5309: real time    6.5325
    CORREC:  cpu time    3.2003: real time    3.2012
    CHARGE:  cpu time    0.9068: real time    0.9069
    --------------------------------------------
      LOOP:  cpu time   11.4367: real time   11.4398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1983005E+00  (-0.5386303E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6472280 magnetization       2.0300645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72477.08585505
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.88933752
  PAW double counting   =     68511.93010840   -69491.07692962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7765.91550584
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.57723577 eV

  energy without entropy =    -1139.57723577  energy(sigma->0) =    -1139.57723577


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




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


    POTLOK:  cpu time    0.7473: real time    0.7473
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    6.5390: real time    6.5588
    CORREC:  cpu time    3.1584: real time    3.1698
    CHARGE:  cpu time    0.8916: real time    0.8967
    --------------------------------------------
      LOOP:  cpu time   11.3701: real time   11.4064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1014175E+00  (-0.3240236E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6416686 magnetization       2.0294618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.10725588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.86586628
  PAW double counting   =     68511.48852648   -69490.31463009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7767.29276890
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.67865330 eV

  energy without entropy =    -1139.67865330  energy(sigma->0) =    -1139.67865330


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




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


    POTLOK:  cpu time    0.7461: real time    0.7490
    SETDIJ:  cpu time    0.0321: real time    0.0322
    TRIAL :  cpu time    6.5267: real time    6.5557
    CORREC:  cpu time    3.1708: real time    3.1848
    CHARGE:  cpu time    0.8953: real time    0.9016
    --------------------------------------------
      LOOP:  cpu time   11.3721: real time   11.4241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6229560E-01  (-0.2207018E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6374638 magnetization       2.0291087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72475.34849652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.84917245
  PAW double counting   =     68511.15155828   -69489.75581482
  entropy T*S    EENTRO =        -0.00000002
  eigenvalues    EBANDS =     -7768.31897710
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.74094890 eV

  energy without entropy =    -1139.74094887  energy(sigma->0) =    -1139.74094888


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




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


    POTLOK:  cpu time    0.7440: real time    0.7465
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    6.4990: real time    6.5092
    CORREC:  cpu time    3.2374: real time    3.2383
    CHARGE:  cpu time    0.8953: real time    0.8954
    --------------------------------------------
      LOOP:  cpu time   11.4095: real time   11.4230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4320083E-01  (-0.1661320E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6340282 magnetization       2.0289154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72474.72456458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.83632936
  PAW double counting   =     68510.86134540   -69489.29950280
  entropy T*S    EENTRO =        -0.00000290
  eigenvalues    EBANDS =     -7769.13936590
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.78414973 eV

  energy without entropy =    -1139.78414683  energy(sigma->0) =    -1139.78414828


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




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


    POTLOK:  cpu time    0.7467: real time    0.7470
    SETDIJ:  cpu time    0.0338: real time    0.0338
    TRIAL :  cpu time    6.5636: real time    6.5877
    CORREC:  cpu time    3.2785: real time    3.2788
    CHARGE:  cpu time    0.9092: real time    0.9096
    --------------------------------------------
      LOOP:  cpu time   11.5329: real time   11.5578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3331812E-01  (-0.1438171E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6307210 magnetization       2.0290935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72474.17018042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.82548170
  PAW double counting   =     68510.58970313   -69488.89358923
  entropy T*S    EENTRO =        -0.00006966
  eigenvalues    EBANDS =     -7769.85048894
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.81746785 eV

  energy without entropy =    -1139.81739819  energy(sigma->0) =    -1139.81743302


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




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


    POTLOK:  cpu time    0.7781: real time    0.7782
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5729: real time    6.5896
    CORREC:  cpu time    3.2085: real time    3.2105
    CHARGE:  cpu time    0.8991: real time    0.9001
    --------------------------------------------
      LOOP:  cpu time   11.4920: real time   11.5119

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3311888E-01  (-0.2508596E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6220991 magnetization       2.0340329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72473.54052587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.81428158
  PAW double counting   =     68510.24270543   -69488.41902815
  entropy T*S    EENTRO =        -0.00099175
  eigenvalues    EBANDS =     -7770.62955889
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.85058673 eV

  energy without entropy =    -1139.84959498  energy(sigma->0) =    -1139.85009086


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




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


    POTLOK:  cpu time    0.7436: real time    0.7437
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5627: real time    6.5650
    CORREC:  cpu time    3.2106: real time    3.2120
    CHARGE:  cpu time    0.9060: real time    0.9062
    --------------------------------------------
      LOOP:  cpu time   11.4557: real time   11.4597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1082728E+00  (-0.1613455E+00)
 number of electron     726.9999985 magnetization       2.9999848
 augmentation part      112.5389658 magnetization       2.1107986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72470.91981786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.77608638
  PAW double counting   =     68508.55146661   -69486.41450610
  entropy T*S    EENTRO =        -0.00690401
  eigenvalues    EBANDS =     -7773.63270559
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.95885948 eV

  energy without entropy =    -1139.95195547  energy(sigma->0) =    -1139.95540748


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




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


    POTLOK:  cpu time    0.7450: real time    0.7451
    SETDIJ:  cpu time    0.0318: real time    0.0318
    TRIAL :  cpu time    6.4976: real time    6.4991
    CORREC:  cpu time    3.1891: real time    3.1905
    CHARGE:  cpu time    0.8977: real time    0.8979
    --------------------------------------------
      LOOP:  cpu time   11.3620: real time   11.3652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8341916E+00  (-0.2178182E+02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6592676 magnetization       2.0333494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72441.58615252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.43050779
  PAW double counting   =     68489.22148614   -69464.31079857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7804.55441557
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.12466792 eV

  energy without entropy =    -1139.12466792  energy(sigma->0) =    -1139.12466792


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




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


    POTLOK:  cpu time    0.7433: real time    0.7434
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    6.5198: real time    6.5218
    CORREC:  cpu time    3.1962: real time    3.1967
    CHARGE:  cpu time    0.9200: real time    0.9201
    --------------------------------------------
      LOOP:  cpu time   11.4132: real time   11.4160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2869241E+00  (-0.5955596E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6530036 magnetization       2.0321305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.75535924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.91611428
  PAW double counting   =     68511.68217027   -69491.02650110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7765.90962503
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.41159199 eV

  energy without entropy =    -1139.41159199  energy(sigma->0) =    -1139.41159199


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




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


    POTLOK:  cpu time    0.7726: real time    0.7728
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.6126: real time    6.6147
    CORREC:  cpu time    3.1995: real time    3.2001
    CHARGE:  cpu time    0.9052: real time    0.9056
    --------------------------------------------
      LOOP:  cpu time   11.5236: real time   11.5271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1134812E+00  (-0.3873010E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6483320 magnetization       2.0314605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.06935703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.89390169
  PAW double counting   =     68511.24828459   -69490.33020566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7766.94930560
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.52507319 eV

  energy without entropy =    -1139.52507319  energy(sigma->0) =    -1139.52507319


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




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


    POTLOK:  cpu time    0.7447: real time    0.7450
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5714: real time    6.5739
    CORREC:  cpu time    3.1851: real time    3.1943
    CHARGE:  cpu time    0.9067: real time    0.9071
    --------------------------------------------
      LOOP:  cpu time   11.4408: real time   11.4531

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7483693E-01  (-0.2641821E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6448668 magnetization       2.0311211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72475.51343171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.87754660
  PAW double counting   =     68510.94773734   -69489.83756777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7767.75580339
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.59991012 eV

  energy without entropy =    -1139.59991012  energy(sigma->0) =    -1139.59991012


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




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


    POTLOK:  cpu time    0.7427: real time    0.7432
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.6258: real time    6.6273
    CORREC:  cpu time    3.1964: real time    3.1978
    CHARGE:  cpu time    0.9039: real time    0.9040
    --------------------------------------------
      LOOP:  cpu time   11.5019: real time   11.5051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5167652E-01  (-0.1954709E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6421637 magnetization       2.0309226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72475.07030506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.86552868
  PAW double counting   =     68510.73229343   -69489.48121491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7768.37949760
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.65158664 eV

  energy without entropy =    -1139.65158663  energy(sigma->0) =    -1139.65158663


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




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


    POTLOK:  cpu time    0.7432: real time    0.7434
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5878: real time    6.5894
    CORREC:  cpu time    3.2012: real time    3.2016
    CHARGE:  cpu time    0.9005: real time    0.9006
    --------------------------------------------
      LOOP:  cpu time   11.4654: real time   11.4678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3863735E-01  (-0.1540989E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6399684 magnetization       2.0308426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72474.69913130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.85615630
  PAW double counting   =     68510.56347251   -69489.20337441
  entropy T*S    EENTRO =        -0.00000011
  eigenvalues    EBANDS =     -7768.88895589
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.69022398 eV

  energy without entropy =    -1139.69022387  energy(sigma->0) =    -1139.69022393


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




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


    POTLOK:  cpu time    0.7433: real time    0.7433
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5434: real time    6.5452
    CORREC:  cpu time    3.1969: real time    3.1979
    CHARGE:  cpu time    0.9051: real time    0.9053
    --------------------------------------------
      LOOP:  cpu time   11.4219: real time   11.4249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3076906E-01  (-0.1287307E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6381027 magnetization       2.0308553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72474.37473057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.84852274
  PAW double counting   =     68510.42668186   -69488.97862854
  entropy T*S    EENTRO =        -0.00000151
  eigenvalues    EBANDS =     -7769.32444724
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.72099304 eV

  energy without entropy =    -1139.72099153  energy(sigma->0) =    -1139.72099228


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




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


    POTLOK:  cpu time    0.7424: real time    0.7427
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5355: real time    6.5377
    CORREC:  cpu time    3.2138: real time    3.2146
    CHARGE:  cpu time    0.9049: real time    0.9052
    --------------------------------------------
      LOOP:  cpu time   11.4297: real time   11.4331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2603610E-01  (-0.1148459E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6364039 magnetization       2.0309908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72474.07428967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.84195004
  PAW double counting   =     68510.30712863   -69488.78481881
  entropy T*S    EENTRO =        -0.00001099
  eigenvalues    EBANDS =     -7769.71860666
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.74702914 eV

  energy without entropy =    -1139.74701814  energy(sigma->0) =    -1139.74702364


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




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


    POTLOK:  cpu time    0.7455: real time    0.7455
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5523: real time    6.5545
    CORREC:  cpu time    3.1988: real time    3.1993
    CHARGE:  cpu time    0.9060: real time    0.9068
    --------------------------------------------
      LOOP:  cpu time   11.4359: real time   11.4393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2384206E-01  (-0.1165788E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6346021 magnetization       2.0313551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72473.76839362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.83579557
  PAW double counting   =     68510.17735910   -69488.58795286
  entropy T*S    EENTRO =        -0.00005443
  eigenvalues    EBANDS =     -7770.10927722
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.77087120 eV

  energy without entropy =    -1139.77081677  energy(sigma->0) =    -1139.77084399


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




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


    POTLOK:  cpu time    0.7704: real time    0.7713
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5199: real time    6.5224
    CORREC:  cpu time    3.2286: real time    3.2299
    CHARGE:  cpu time    0.9065: real time    0.9066
    --------------------------------------------
      LOOP:  cpu time   11.4584: real time   11.4629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2580739E-01  (-0.1560439E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6319287 magnetization       2.0324768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72473.38664735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.82885963
  PAW double counting   =     68509.99495629   -69488.33557011
  entropy T*S    EENTRO =        -0.00022791
  eigenvalues    EBANDS =     -7770.57983145
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.79667859 eV

  energy without entropy =    -1139.79645068  energy(sigma->0) =    -1139.79656464


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




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


    POTLOK:  cpu time    0.7453: real time    0.7456
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5504: real time    6.5764
    CORREC:  cpu time    3.1824: real time    3.1831
    CHARGE:  cpu time    0.9095: real time    0.9096
    --------------------------------------------
      LOOP:  cpu time   11.4208: real time   11.4478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3938997E-01  (-0.3270959E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6249744 magnetization       2.0374265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72472.67665177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.81744667
  PAW double counting   =     68509.59195074   -69487.83173399
  entropy T*S    EENTRO =        -0.00095915
  eigenvalues    EBANDS =     -7771.41846112
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.83606856 eV

  energy without entropy =    -1139.83510942  energy(sigma->0) =    -1139.83558899


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




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


    POTLOK:  cpu time    0.7472: real time    0.7475
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    6.5059: real time    6.5157
    CORREC:  cpu time    3.1758: real time    3.1776
    CHARGE:  cpu time    0.9047: real time    0.9049
    --------------------------------------------
      LOOP:  cpu time   11.3716: real time   11.3837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9402779E-01  (-0.5114086E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6125366 magnetization       2.0481027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72470.38501359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.78466715
  PAW double counting   =     68508.14037856   -69486.12832195
  entropy T*S    EENTRO =        -0.00220136
  eigenvalues    EBANDS =     -7774.02245619
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.93009636 eV

  energy without entropy =    -1139.92789499  energy(sigma->0) =    -1139.92899567


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




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


    POTLOK:  cpu time    0.7489: real time    0.7489
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5654: real time    6.5675
    CORREC:  cpu time    3.1903: real time    3.1910
    CHARGE:  cpu time    0.9033: real time    0.9045
    --------------------------------------------
      LOOP:  cpu time   11.4409: real time   11.4448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9058368E-01  (-0.3406486E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6108642 magnetization       2.0494924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.96293672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.72609100
  PAW double counting   =     68505.26079941   -69482.81228290
  entropy T*S    EENTRO =        -0.00233177
  eigenvalues    EBANDS =     -7778.91175829
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.02068004 eV

  energy without entropy =    -1140.01834827  energy(sigma->0) =    -1140.01951415


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




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


    POTLOK:  cpu time    0.7576: real time    0.7577
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5799: real time    6.5833
    CORREC:  cpu time    3.1934: real time    3.1942
    CHARGE:  cpu time    0.9054: real time    0.9056
    --------------------------------------------
      LOOP:  cpu time   11.4695: real time   11.4740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6128965E-02  (-0.1080263E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6106153 magnetization       2.0496429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.38543668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71866862
  PAW double counting   =     68504.89619280   -69482.38894488
  entropy T*S    EENTRO =        -0.00234252
  eigenvalues    EBANDS =     -7779.54656593
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.02680901 eV

  energy without entropy =    -1140.02446649  energy(sigma->0) =    -1140.02563775


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




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


    POTLOK:  cpu time    0.7467: real time    0.7469
    SETDIJ:  cpu time    0.0318: real time    0.0318
    TRIAL :  cpu time    6.5362: real time    6.5453
    CORREC:  cpu time    3.2327: real time    3.2331
    CHARGE:  cpu time    0.9115: real time    0.9116
    --------------------------------------------
      LOOP:  cpu time   11.4598: real time   11.4696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2183894E-02  (-0.9979866E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6103957 magnetization       2.0497687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.31084725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71767834
  PAW double counting   =     68504.85430478   -69482.33783384
  entropy T*S    EENTRO =        -0.00235141
  eigenvalues    EBANDS =     -7779.63156125
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.02899290 eV

  energy without entropy =    -1140.02664149  energy(sigma->0) =    -1140.02781719


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




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


    POTLOK:  cpu time    0.7610: real time    0.7613
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5172: real time    6.5183
    CORREC:  cpu time    3.2051: real time    3.2054
    CHARGE:  cpu time    0.9070: real time    0.9071
    --------------------------------------------
      LOOP:  cpu time   11.4236: real time   11.4253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2025464E-02  (-0.9413840E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6101968 magnetization       2.0498772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.24650028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71681048
  PAW double counting   =     68504.81739610   -69482.29274110
  entropy T*S    EENTRO =        -0.00235930
  eigenvalues    EBANDS =     -7779.70524098
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.03101836 eV

  energy without entropy =    -1140.02865906  energy(sigma->0) =    -1140.02983871


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




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


    POTLOK:  cpu time    0.7430: real time    0.7435
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5800: real time    6.5813
    CORREC:  cpu time    3.1832: real time    3.1838
    CHARGE:  cpu time    0.8999: real time    0.9000
    --------------------------------------------
      LOOP:  cpu time   11.4394: real time   11.4417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1917608E-02  (-0.9054304E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6100133 magnetization       2.0499726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.18910320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71602432
  PAW double counting   =     68504.78385497   -69482.25175999
  entropy T*S    EENTRO =        -0.00236679
  eigenvalues    EBANDS =     -7779.77120159
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.03293597 eV

  energy without entropy =    -1140.03056918  energy(sigma->0) =    -1140.03175258


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




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


    POTLOK:  cpu time    0.7487: real time    0.7489
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5440: real time    6.5451
    CORREC:  cpu time    3.2044: real time    3.2053
    CHARGE:  cpu time    0.9089: real time    0.9090
    --------------------------------------------
      LOOP:  cpu time   11.4393: real time   11.4416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1850823E-02  (-0.8877907E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6098383 magnetization       2.0500604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.13655218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71529740
  PAW double counting   =     68504.75286396   -69482.21388718
  entropy T*S    EENTRO =        -0.00237432
  eigenvalues    EBANDS =     -7779.83175083
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.03478679 eV

  energy without entropy =    -1140.03241247  energy(sigma->0) =    -1140.03359963


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




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


    POTLOK:  cpu time    0.7433: real time    0.7434
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5791: real time    6.5806
    CORREC:  cpu time    3.2163: real time    3.2171
    CHARGE:  cpu time    0.9198: real time    0.9199
    --------------------------------------------
      LOOP:  cpu time   11.4923: real time   11.4948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1820884E-02  (-0.8893437E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6096670 magnetization       2.0501447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.08679457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71459937
  PAW double counting   =     68504.72304934   -69482.17751002
  entropy T*S    EENTRO =        -0.00238230
  eigenvalues    EBANDS =     -7779.88918630
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.03660768 eV

  energy without entropy =    -1140.03422538  energy(sigma->0) =    -1140.03541653


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




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


    POTLOK:  cpu time    0.7443: real time    0.7444
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time    6.5427: real time    6.5451
    CORREC:  cpu time    3.1987: real time    3.1992
    CHARGE:  cpu time    0.9079: real time    0.9085
    --------------------------------------------
      LOOP:  cpu time   11.4298: real time   11.4333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830184E-02  (-0.9145622E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6094928 magnetization       2.0502273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.03822847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71390943
  PAW double counting   =     68504.69350373   -69482.14155033
  entropy T*S    EENTRO =        -0.00239113
  eigenvalues    EBANDS =     -7779.94529875
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.03843786 eV

  energy without entropy =    -1140.03604673  energy(sigma->0) =    -1140.03724230


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




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


    POTLOK:  cpu time    0.7639: real time    0.7640
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5649: real time    6.5659
    CORREC:  cpu time    3.2146: real time    3.2152
    CHARGE:  cpu time    0.9002: real time    0.9003
    --------------------------------------------
      LOOP:  cpu time   11.4769: real time   11.4787

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1888711E-02  (-0.9699739E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6093131 magnetization       2.0503140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.98897763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71319901
  PAW double counting   =     68504.66271814   -69482.10425333
  entropy T*S    EENTRO =        -0.00240135
  eigenvalues    EBANDS =     -7780.00223045
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.04032657 eV

  energy without entropy =    -1140.03792523  energy(sigma->0) =    -1140.03912590


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




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


    POTLOK:  cpu time    0.7442: real time    0.7443
    SETDIJ:  cpu time    0.0318: real time    0.0318
    TRIAL :  cpu time    6.5242: real time    6.5256
    CORREC:  cpu time    3.2078: real time    3.2082
    CHARGE:  cpu time    0.9100: real time    0.9101
    --------------------------------------------
      LOOP:  cpu time   11.4190: real time   11.4209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2011082E-02  (-0.1065174E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6091189 magnetization       2.0504129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.93763764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71245666
  PAW double counting   =     68504.63039123   -69482.06522711
  entropy T*S    EENTRO =        -0.00241366
  eigenvalues    EBANDS =     -7780.06152827
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.04233766 eV

  energy without entropy =    -1140.03992400  energy(sigma->0) =    -1140.04113083


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




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


    POTLOK:  cpu time    0.7447: real time    0.7448
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5070: real time    6.5080
    CORREC:  cpu time    3.2087: real time    3.2093
    CHARGE:  cpu time    0.9004: real time    0.9005
    --------------------------------------------
      LOOP:  cpu time   11.3938: real time   11.3955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2218846E-02  (-0.1211876E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6089033 magnetization       2.0505288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.88167257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71164104
  PAW double counting   =     68504.59494582   -69482.02257990
  entropy T*S    EENTRO =        -0.00242911
  eigenvalues    EBANDS =     -7780.12608605
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.04455650 eV

  energy without entropy =    -1140.04212739  energy(sigma->0) =    -1140.04334195


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




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


    POTLOK:  cpu time    0.7453: real time    0.7455
    SETDIJ:  cpu time    0.0383: real time    0.0383
    TRIAL :  cpu time    6.5888: real time    6.5922
    CORREC:  cpu time    3.2010: real time    3.2013
    CHARGE:  cpu time    0.9053: real time    0.9054
    --------------------------------------------
      LOOP:  cpu time   11.4799: real time   11.4838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2538840E-02  (-0.1432223E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6086522 magnetization       2.0506743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.81836995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71072217
  PAW double counting   =     68504.55464388   -69481.97431693
  entropy T*S    EENTRO =        -0.00244930
  eigenvalues    EBANDS =     -7780.19895422
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.04709534 eV

  energy without entropy =    -1140.04464605  energy(sigma->0) =    -1140.04587069


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




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


    POTLOK:  cpu time    0.7587: real time    0.7588
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5765: real time    6.5779
    CORREC:  cpu time    3.2038: real time    3.2049
    CHARGE:  cpu time    0.9032: real time    0.9061
    --------------------------------------------
      LOOP:  cpu time   11.4752: real time   11.4806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3021075E-02  (-0.1758772E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6083483 magnetization       2.0508595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.74315413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.70963411
  PAW double counting   =     68504.50588678   -69481.91632107
  entropy T*S    EENTRO =        -0.00247673
  eigenvalues    EBANDS =     -7780.28532164
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.05011642 eV

  energy without entropy =    -1140.04763968  energy(sigma->0) =    -1140.04887805


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




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


    POTLOK:  cpu time    0.7456: real time    0.7461
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5579: real time    6.5588
    CORREC:  cpu time    3.2161: real time    3.2169
    CHARGE:  cpu time    0.9044: real time    0.9046
    --------------------------------------------
      LOOP:  cpu time   11.4570: real time   11.4591

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3739468E-02  (-0.2239830E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6079625 magnetization       2.0511072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.64962523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.70829142
  PAW double counting   =     68504.44441137   -69481.84370731
  entropy T*S    EENTRO =        -0.00251543
  eigenvalues    EBANDS =     -7780.39235822
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.05385589 eV

  energy without entropy =    -1140.05134046  energy(sigma->0) =    -1140.05259817


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




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


    POTLOK:  cpu time    0.7457: real time    0.7458
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5322: real time    6.5329
    CORREC:  cpu time    3.2128: real time    3.2135
    CHARGE:  cpu time    0.9140: real time    0.9141
    --------------------------------------------
      LOOP:  cpu time   11.4383: real time   11.4399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4802870E-02  (-0.2949921E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6074502 magnetization       2.0514564

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.52770985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.70655631
  PAW double counting   =     68504.36327498   -69481.74850180
  entropy T*S    EENTRO =        -0.00257180
  eigenvalues    EBANDS =     -7780.53137178
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.05865875 eV

  energy without entropy =    -1140.05608695  energy(sigma->0) =    -1140.05737285


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




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


    POTLOK:  cpu time    0.7492: real time    0.7493
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5416: real time    6.5428
    CORREC:  cpu time    3.1977: real time    3.1984
    CHARGE:  cpu time    0.9037: real time    0.9039
    --------------------------------------------
      LOOP:  cpu time   11.4257: real time   11.4277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6372884E-02  (-0.3984905E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6067425 magnetization       2.0519691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.36115385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.70421218
  PAW double counting   =     68504.25141975   -69481.61807669
  entropy T*S    EENTRO =        -0.00265586
  eigenvalues    EBANDS =     -7780.72047004
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.06503164 eV

  energy without entropy =    -1140.06237578  energy(sigma->0) =    -1140.06370371


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




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


    POTLOK:  cpu time    0.7473: real time    0.7475
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5533: real time    6.5547
    CORREC:  cpu time    3.2440: real time    3.2447
    CHARGE:  cpu time    0.9084: real time    0.9085
    --------------------------------------------
      LOOP:  cpu time   11.4860: real time   11.4883

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8634444E-02  (-0.5397542E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6057344 magnetization       2.0527475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72464.12381792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.70092290
  PAW double counting   =     68504.09081174   -69481.43198330
  entropy T*S    EENTRO =        -0.00278151
  eigenvalues    EBANDS =     -7780.98855247
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.07366608 eV

  energy without entropy =    -1140.07088457  energy(sigma->0) =    -1140.07227533


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




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


    POTLOK:  cpu time    0.7426: real time    0.7426
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5375: real time    6.5395
    CORREC:  cpu time    3.2305: real time    3.2315
    CHARGE:  cpu time    0.8890: real time    0.8996
    --------------------------------------------
      LOOP:  cpu time   11.4328: real time   11.4504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160625E-01  (-0.7035112E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6043014 magnetization       2.0539194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72463.77634518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.69618495
  PAW double counting   =     68503.85497893   -69481.16013242
  entropy T*S    EENTRO =        -0.00296344
  eigenvalues    EBANDS =     -7781.37878591
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.08527233 eV

  energy without entropy =    -1140.08230889  energy(sigma->0) =    -1140.08379061


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




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


    POTLOK:  cpu time    0.7484: real time    0.7490
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5638: real time    6.5668
    CORREC:  cpu time    3.2806: real time    3.2811
    CHARGE:  cpu time    0.9117: real time    0.9118
    --------------------------------------------
      LOOP:  cpu time   11.5372: real time   11.5414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1473119E-01  (-0.8267184E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6023789 magnetization       2.0555752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72463.27061568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.68941695
  PAW double counting   =     68503.51157783   -69480.76597059
  entropy T*S    EENTRO =        -0.00320588
  eigenvalues    EBANDS =     -7781.94305742
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.10000352 eV

  energy without entropy =    -1140.09679764  energy(sigma->0) =    -1140.09840058


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




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


    POTLOK:  cpu time    0.7463: real time    0.7464
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.6159: real time    6.6177
    CORREC:  cpu time    3.2222: real time    3.2227
    CHARGE:  cpu time    0.9015: real time    0.9021
    --------------------------------------------
      LOOP:  cpu time   11.5189: real time   11.5218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1644145E-01  (-0.8209511E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6000996 magnetization       2.0576083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72462.57833790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.68035725
  PAW double counting   =     68503.04233130   -69480.22923084
  entropy T*S    EENTRO =        -0.00348728
  eigenvalues    EBANDS =     -7782.70996773
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.11644498 eV

  energy without entropy =    -1140.11295770  energy(sigma->0) =    -1140.11470134


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




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


    POTLOK:  cpu time    0.7447: real time    0.7448
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5278: real time    6.5308
    CORREC:  cpu time    3.1915: real time    3.1922
    CHARGE:  cpu time    0.9046: real time    0.9047
    --------------------------------------------
      LOOP:  cpu time   11.4014: real time   11.4053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1508929E-01  (-0.6882009E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.5978576 magnetization       2.0596501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72461.74328671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.66969185
  PAW double counting   =     68502.47847229   -69479.58609674
  entropy T*S    EENTRO =        -0.00375739
  eigenvalues    EBANDS =     -7783.62843650
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.13153426 eV

  energy without entropy =    -1140.12777687  energy(sigma->0) =    -1140.12965557


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




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


    POTLOK:  cpu time    0.7494: real time    0.7495
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5450: real time    6.5458
    CORREC:  cpu time    3.2121: real time    3.2129
    CHARGE:  cpu time    0.9028: real time    0.9035
    --------------------------------------------
      LOOP:  cpu time   11.4424: real time   11.4448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097477E-01  (-0.7041820E-02)
 number of electron     726.9999985 magnetization       2.9999998
 augmentation part      112.5968493 magnetization       2.0605707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72460.90618898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.65935596
  PAW double counting   =     68501.91362660   -69478.94401315
  entropy T*S    EENTRO =        -0.00389488
  eigenvalues    EBANDS =     -7784.54314090
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.14250903 eV

  energy without entropy =    -1140.13861415  energy(sigma->0) =    -1140.14056159


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




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


    POTLOK:  cpu time    0.7429: real time    0.7430
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time    6.7250: real time    6.7342
    CORREC:  cpu time    3.1925: real time    3.1928
    CHARGE:  cpu time    0.9090: real time    0.9093
    --------------------------------------------
      LOOP:  cpu time   11.6036: real time   11.6135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7425480E-02  (-0.3400935E-01)
 number of electron     726.9999984 magnetization       2.9994822
 augmentation part      112.4763455 magnetization       2.1805966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72460.45359123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.65524759
  PAW double counting   =     68501.60536139   -69478.60176362
  entropy T*S    EENTRO =        -0.00002913
  eigenvalues    EBANDS =     -7785.03290259
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.14993451 eV

  energy without entropy =    -1140.14990538  energy(sigma->0) =    -1140.14991995


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




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


    POTLOK:  cpu time    0.7671: real time    0.7672
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5230: real time    6.5335
    CORREC:  cpu time    2.7107: real time    2.7110
    CHARGE:  cpu time    0.9063: real time    0.9064
    --------------------------------------------
      LOOP:  cpu time   10.9400: real time   10.9510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8783971E+01  ( 0.8598260E+00)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6646251 magnetization       2.0311047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72422.86291003
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.39031278
  PAW double counting   =     68478.99510827   -69452.58999134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -7816.98006271
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1131.36596334 eV

  energy without entropy =    -1131.36596334  energy(sigma->0) =    -1131.36596334


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




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


    POTLOK:  cpu time    0.7455: real time    0.7456
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5321: real time    6.5333
    CORREC:  cpu time    3.2571: real time    3.2617
    CHARGE:  cpu time    0.9059: real time    0.9060
    --------------------------------------------
      LOOP:  cpu time   11.4741: real time   11.4801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7976126E+01  (-0.6734836E+00)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.4251238 magnetization       2.1806343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72477.13392867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.95454319
  PAW double counting   =     68511.86241942   -69491.44799237
  entropy T*S    EENTRO =        -0.00560119
  eigenvalues    EBANDS =     -7765.25873930
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.34208890 eV

  energy without entropy =    -1139.33648770  energy(sigma->0) =    -1139.33928830


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




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


    POTLOK:  cpu time    0.7829: real time    0.7836
    SETDIJ:  cpu time    0.0608: real time    0.0608
    TRIAL :  cpu time    6.5448: real time    6.5460
    CORREC:  cpu time    3.2297: real time    3.2304
    CHARGE:  cpu time    0.9110: real time    0.9136
    --------------------------------------------
      LOOP:  cpu time   11.5302: real time   11.5354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6411430E+01  (-0.6708622E+01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6543444 magnetization       2.0280061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72414.41081699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.15230480
  PAW double counting   =     68477.03332502   -69448.74374489
  entropy T*S    EENTRO =        -0.00000004
  eigenvalues    EBANDS =     -7828.63773428
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1132.93065871 eV

  energy without entropy =    -1132.93065867  energy(sigma->0) =    -1132.93065869


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




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


    POTLOK:  cpu time    0.7502: real time    0.7510
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5458: real time    6.5470
    CORREC:  cpu time    3.1976: real time    3.1987
    CHARGE:  cpu time    0.9002: real time    0.9004
    --------------------------------------------
      LOOP:  cpu time   11.4270: real time   11.4302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6727967E+01  (-0.2519423E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6487864 magnetization       2.0280289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72477.57986850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.89339379
  PAW double counting   =     68513.42262767   -69492.52715075
  entropy T*S    EENTRO =        -0.00000641
  eigenvalues    EBANDS =     -7765.54923674
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.65862575 eV

  energy without entropy =    -1139.65861934  energy(sigma->0) =    -1139.65862255


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




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


    POTLOK:  cpu time    0.7644: real time    0.7647
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5239: real time    6.5265
    CORREC:  cpu time    3.2242: real time    3.2253
    CHARGE:  cpu time    0.8997: real time    0.9000
    --------------------------------------------
      LOOP:  cpu time   11.4451: real time   11.4493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4932840E-01  (-0.1934610E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6483526 magnetization       2.0280435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.70081436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.87401767
  PAW double counting   =     68512.79547059   -69491.67812020
  entropy T*S    EENTRO =        -0.00000908
  eigenvalues    EBANDS =     -7766.68011025
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.70795415 eV

  energy without entropy =    -1139.70794507  energy(sigma->0) =    -1139.70794961


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




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


    POTLOK:  cpu time    0.7596: real time    0.7598
    SETDIJ:  cpu time    0.0319: real time    0.0320
    TRIAL :  cpu time    6.5362: real time    6.5384
    CORREC:  cpu time    3.2130: real time    3.2144
    CHARGE:  cpu time    0.9029: real time    0.9031
    --------------------------------------------
      LOOP:  cpu time   11.4447: real time   11.4486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3886940E-02  (-0.2055048E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6479023 magnetization       2.0280592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.62905023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.87249245
  PAW double counting   =     68512.74632299   -69491.61180358
  entropy T*S    EENTRO =        -0.00001301
  eigenvalues    EBANDS =     -7766.77140245
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.71184109 eV

  energy without entropy =    -1139.71182808  energy(sigma->0) =    -1139.71183459


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




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


    POTLOK:  cpu time    0.7669: real time    0.7672
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5512: real time    6.5533
    CORREC:  cpu time    3.2037: real time    3.2047
    CHARGE:  cpu time    0.9015: real time    0.9017
    --------------------------------------------
      LOOP:  cpu time   11.4567: real time   11.4602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4140434E-02  (-0.2211670E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6474284 magnetization       2.0280793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.55290980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.87090173
  PAW double counting   =     68512.69597381   -69491.54368287
  entropy T*S    EENTRO =        -0.00001885
  eigenvalues    EBANDS =     -7766.86786020
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.71598153 eV

  energy without entropy =    -1139.71596268  energy(sigma->0) =    -1139.71597210


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




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


    POTLOK:  cpu time    0.7473: real time    0.7474
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.6351: real time    6.6368
    CORREC:  cpu time    3.2111: real time    3.2129
    CHARGE:  cpu time    0.9048: real time    0.9050
    --------------------------------------------
      LOOP:  cpu time   11.5312: real time   11.5351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4474505E-02  (-0.2408830E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6469203 magnetization       2.0281067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.47067239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.86921600
  PAW double counting   =     68512.64389561   -69491.47298567
  entropy T*S    EENTRO =        -0.00002764
  eigenvalues    EBANDS =     -7766.97149956
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.72045603 eV

  energy without entropy =    -1139.72042839  energy(sigma->0) =    -1139.72044221


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




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


    POTLOK:  cpu time    0.7450: real time    0.7451
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    6.5481: real time    6.5499
    CORREC:  cpu time    3.2207: real time    3.2211
    CHARGE:  cpu time    0.8942: real time    0.8943
    --------------------------------------------
      LOOP:  cpu time   11.4418: real time   11.4442

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4903055E-02  (-0.2656810E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6463721 magnetization       2.0281501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.37958316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.86738164
  PAW double counting   =     68512.58740211   -69491.39663894
  entropy T*S    EENTRO =        -0.00004097
  eigenvalues    EBANDS =     -7767.08550192
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.72535908 eV

  energy without entropy =    -1139.72531812  energy(sigma->0) =    -1139.72533860


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




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


    POTLOK:  cpu time    0.7506: real time    0.7507
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.6327: real time    6.6336
    CORREC:  cpu time    3.1923: real time    3.1926
    CHARGE:  cpu time    0.9077: real time    0.9078
    --------------------------------------------
      LOOP:  cpu time   11.5165: real time   11.5179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5454653E-02  (-0.2981353E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6457746 magnetization       2.0282225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.27705192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.86537001
  PAW double counting   =     68512.52496212   -69491.31289280
  entropy T*S    EENTRO =        -0.00006127
  eigenvalues    EBANDS =     -7767.21276900
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.73081374 eV

  energy without entropy =    -1139.73075247  energy(sigma->0) =    -1139.73078310


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




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


    POTLOK:  cpu time    0.7448: real time    0.7449
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5702: real time    6.5717
    CORREC:  cpu time    3.2269: real time    3.2283
    CHARGE:  cpu time    0.8976: real time    0.8982
    --------------------------------------------
      LOOP:  cpu time   11.4724: real time   11.4759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6193226E-02  (-0.3427795E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6451101 magnetization       2.0283424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.15913726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.86313818
  PAW double counting   =     68512.45423212   -69491.21907122
  entropy T*S    EENTRO =        -0.00009226
  eigenvalues    EBANDS =     -7767.35771633
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.73700696 eV

  energy without entropy =    -1139.73691471  energy(sigma->0) =    -1139.73696084


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




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


    POTLOK:  cpu time    0.7658: real time    0.7660
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5515: real time    6.5533
    CORREC:  cpu time    3.1705: real time    3.1836
    CHARGE:  cpu time    0.8957: real time    0.8999
    --------------------------------------------
      LOOP:  cpu time   11.4166: real time   11.4361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7229052E-02  (-0.4081353E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6443438 magnetization       2.0285356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72476.01886280
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.86059449
  PAW double counting   =     68512.37048410   -69491.10981658
  entropy T*S    EENTRO =        -0.00013977
  eigenvalues    EBANDS =     -7767.52815179
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.74423602 eV

  energy without entropy =    -1139.74409625  energy(sigma->0) =    -1139.74416613


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




----------------------------------------- Iteration    1(  63)  ---------------------------------------


    POTLOK:  cpu time    0.7468: real time    0.7488
    SETDIJ:  cpu time    0.0319: real time    0.0320
    TRIAL :  cpu time    6.5172: real time    6.5451
    CORREC:  cpu time    3.1878: real time    3.2009
    CHARGE:  cpu time    0.8910: real time    0.8965
    --------------------------------------------
      LOOP:  cpu time   11.3763: real time   11.4250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8765022E-02  (-0.5072114E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6434128 magnetization       2.0288425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72475.84408002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.85756578
  PAW double counting   =     68512.26520701   -69490.97540978
  entropy T*S    EENTRO =        -0.00021299
  eigenvalues    EBANDS =     -7767.73775308
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.75300104 eV

  energy without entropy =    -1139.75278805  energy(sigma->0) =    -1139.75289454


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




----------------------------------------- Iteration    1(  64)  ---------------------------------------


    POTLOK:  cpu time    0.7434: real time    0.7455
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    6.5244: real time    6.5523
    CORREC:  cpu time    3.1649: real time    3.1758
    CHARGE:  cpu time    0.9090: real time    0.9091
    --------------------------------------------
      LOOP:  cpu time   11.3750: real time   11.4161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1111235E-01  (-0.6608259E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6422297 magnetization       2.0293523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72475.61316703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.85373456
  PAW double counting   =     68512.12204617   -69490.79724572
  entropy T*S    EENTRO =        -0.00032643
  eigenvalues    EBANDS =     -7768.01087720
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.76411339 eV

  energy without entropy =    -1139.76378697  energy(sigma->0) =    -1139.76395018


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




----------------------------------------- Iteration    1(  65)  ---------------------------------------


    POTLOK:  cpu time    0.7452: real time    0.7453
    SETDIJ:  cpu time    0.0330: real time    0.0330
    TRIAL :  cpu time    6.5594: real time    6.5605
    CORREC:  cpu time    3.2465: real time    3.2501
    CHARGE:  cpu time    0.9061: real time    0.9061
    --------------------------------------------
      LOOP:  cpu time   11.4913: real time   11.4961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1475781E-01  (-0.9014418E-02)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6406360 magnetization       2.0302085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72475.29227459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.84865316
  PAW double counting   =     68511.92026962   -69490.55157906
  entropy T*S    EENTRO =        -0.00050259
  eigenvalues    EBANDS =     -7768.38522273
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.77887120 eV

  energy without entropy =    -1139.77836861  energy(sigma->0) =    -1139.77861991


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




----------------------------------------- Iteration    1(  66)  ---------------------------------------


    POTLOK:  cpu time    0.7467: real time    0.7468
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5888: real time    6.5898
    CORREC:  cpu time    3.1959: real time    3.1966
    CHARGE:  cpu time    0.9006: real time    0.9012
    --------------------------------------------
      LOOP:  cpu time   11.4650: real time   11.4675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2041263E-01  (-0.1267550E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6383719 magnetization       2.0316513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72474.82198630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.84152520
  PAW double counting   =     68511.62015985   -69490.19315877
  entropy T*S    EENTRO =        -0.00077390
  eigenvalues    EBANDS =     -7768.92693005
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.79928384 eV

  energy without entropy =    -1139.79850994  energy(sigma->0) =    -1139.79889689


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




----------------------------------------- Iteration    1(  67)  ---------------------------------------


    POTLOK:  cpu time    0.7669: real time    0.7670
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5425: real time    6.5438
    CORREC:  cpu time    3.2087: real time    3.2092
    CHARGE:  cpu time    0.9021: real time    0.9022
    --------------------------------------------
      LOOP:  cpu time   11.4532: real time   11.4551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2873519E-01  (-0.1770669E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6350366 magnetization       2.0340605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72474.10405851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.83106476
  PAW double counting   =     68511.15640880   -69489.64767426
  entropy T*S    EENTRO =        -0.00117860
  eigenvalues    EBANDS =     -7769.74459474
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.82801902 eV

  energy without entropy =    -1139.82684042  energy(sigma->0) =    -1139.82742972


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




----------------------------------------- Iteration    1(  68)  ---------------------------------------


    POTLOK:  cpu time    0.7466: real time    0.7467
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5473: real time    6.5505
    CORREC:  cpu time    3.2020: real time    3.2032
    CHARGE:  cpu time    0.9097: real time    0.9099
    --------------------------------------------
      LOOP:  cpu time   11.4387: real time   11.4432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3917533E-01  (-0.2292527E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6301400 magnetization       2.0378695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72472.98930927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.81533753
  PAW double counting   =     68510.42814882   -69488.80055680
  entropy T*S    EENTRO =        -0.00173936
  eigenvalues    EBANDS =     -7771.00124486
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.86719435 eV

  energy without entropy =    -1139.86545499  energy(sigma->0) =    -1139.86632467


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




----------------------------------------- Iteration    1(  69)  ---------------------------------------


    POTLOK:  cpu time    0.7460: real time    0.7461
    SETDIJ:  cpu time    0.0437: real time    0.0437
    TRIAL :  cpu time    6.5362: real time    6.5371
    CORREC:  cpu time    3.1845: real time    3.1849
    CHARGE:  cpu time    0.9005: real time    0.9006
    --------------------------------------------
      LOOP:  cpu time   11.4118: real time   11.4134

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4715923E-01  (-0.2423512E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6234361 magnetization       2.0432245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72471.30417868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.79219006
  PAW double counting   =     68509.31918251   -69487.51915656
  entropy T*S    EENTRO =        -0.00241275
  eigenvalues    EBANDS =     -7772.88226037
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.91435359 eV

  energy without entropy =    -1139.91194083  energy(sigma->0) =    -1139.91314721


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




----------------------------------------- Iteration    1(  70)  ---------------------------------------


    POTLOK:  cpu time    0.7451: real time    0.7452
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5481: real time    6.5489
    CORREC:  cpu time    3.1993: real time    3.1997
    CHARGE:  cpu time    0.9010: real time    0.9010
    --------------------------------------------
      LOOP:  cpu time   11.4267: real time   11.4282

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4221000E-01  (-0.2173909E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6138811 magnetization       2.0502194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72468.98843940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.76110052
  PAW double counting   =     68507.78845710   -69485.75452982
  entropy T*S    EENTRO =        -0.00312812
  eigenvalues    EBANDS =     -7775.44234805
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.95656358 eV

  energy without entropy =    -1139.95343546  energy(sigma->0) =    -1139.95499952


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




----------------------------------------- Iteration    1(  71)  ---------------------------------------


    POTLOK:  cpu time    0.7434: real time    0.7435
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.6137: real time    6.6145
    CORREC:  cpu time    2.7283: real time    2.7286
    CHARGE:  cpu time    0.8986: real time    0.8987
    --------------------------------------------
      LOOP:  cpu time   11.0171: real time   11.0184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2590335E-01  ( 0.5310893E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.5943055 magnetization       2.0628316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72465.85141434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.71905814
  PAW double counting   =     68505.69185066   -69483.32338008
  entropy T*S    EENTRO =        -0.00416798
  eigenvalues    EBANDS =     -7778.89706202
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1139.98246693 eV

  energy without entropy =    -1139.97829895  energy(sigma->0) =    -1139.98038294


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




----------------------------------------- Iteration    1(  72)  ---------------------------------------


    POTLOK:  cpu time    0.7511: real time    0.7517
    SETDIJ:  cpu time    0.0320: real time    0.0321
    TRIAL :  cpu time    6.5886: real time    6.5906
    CORREC:  cpu time    3.2056: real time    3.2060
    CHARGE:  cpu time    0.8957: real time    0.8958
    --------------------------------------------
      LOOP:  cpu time   11.4739: real time   11.4770

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9261803E-01  (-0.4011894E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.6054985 magnetization       2.0517884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.73632455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63534506
  PAW double counting   =     68501.46794543   -69478.39731181
  entropy T*S    EENTRO =        -0.00308181
  eigenvalues    EBANDS =     -7785.72217993
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.07508496 eV

  energy without entropy =    -1140.07200315  energy(sigma->0) =    -1140.07354406


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




----------------------------------------- Iteration    1(  73)  ---------------------------------------


    POTLOK:  cpu time    0.7572: real time    0.7573
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time    6.5905: real time    6.5912
    CORREC:  cpu time    3.1925: real time    3.1929
    CHARGE:  cpu time    0.8958: real time    0.8959
    --------------------------------------------
      LOOP:  cpu time   11.4701: real time   11.4715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2561233E-01  (-0.2028236E-01)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.5929295 magnetization       2.0616890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72463.91106339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.68718826
  PAW double counting   =     68504.17978325   -69481.48480679
  entropy T*S    EENTRO =        -0.00396201
  eigenvalues    EBANDS =     -7781.25032563
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.10069729 eV

  energy without entropy =    -1140.09673528  energy(sigma->0) =    -1140.09871629


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




----------------------------------------- Iteration    1(  74)  ---------------------------------------


    POTLOK:  cpu time    0.7579: real time    0.7581
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    6.5280: real time    6.5289
    CORREC:  cpu time    3.1880: real time    3.1890
    CHARGE:  cpu time    0.9076: real time    0.9077
    --------------------------------------------
      LOOP:  cpu time   11.4152: real time   11.4175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1880675E-01  (-0.2447521E-03)
 number of electron     726.9999985 magnetization       3.0000001
 augmentation part      112.5928849 magnetization       2.0617074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.61254933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63377993
  PAW double counting   =     68501.13602596   -69478.00274669
  entropy T*S    EENTRO =        -0.00396222
  eigenvalues    EBANDS =     -7785.95166074
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.11950405 eV

  energy without entropy =    -1140.11554183  energy(sigma->0) =    -1140.11752294


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




----------------------------------------- Iteration    1(  75)  ---------------------------------------


    POTLOK:  cpu time    0.7495: real time    0.7496
    SETDIJ:  cpu time    0.0332: real time    0.0332
    TRIAL :  cpu time    6.5792: real time    6.5819
    CORREC:  cpu time    3.2068: real time    3.2071
    CHARGE:  cpu time    0.8989: real time    0.8997
    --------------------------------------------
      LOOP:  cpu time   11.4686: real time   11.4724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4939748E-03  (-0.2170905E-01)
 number of electron     726.9999985 magnetization       3.0000000
 augmentation part      112.6008628 magnetization       2.0539147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.59963783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63362329
  PAW double counting   =     68501.12478371   -69477.98983265
  entropy T*S    EENTRO =        -0.00317754
  eigenvalues    EBANDS =     -7785.96658114
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.11999802 eV

  energy without entropy =    -1140.11682048  energy(sigma->0) =    -1140.11840925


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




----------------------------------------- Iteration    1(  76)  ---------------------------------------


    POTLOK:  cpu time    0.7470: real time    0.7471
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5495: real time    6.5504
    CORREC:  cpu time    3.2023: real time    3.2029
    CHARGE:  cpu time    0.9059: real time    0.9060
    --------------------------------------------
      LOOP:  cpu time   11.4376: real time   11.4392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1589503E-01  (-0.8671590E-02)
 number of electron     726.9999985 magnetization       2.9999996
 augmentation part      112.5971170 magnetization       2.0571780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72462.54508740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.67073632
  PAW double counting   =     68503.04427482   -69480.17866117
  entropy T*S    EENTRO =        -0.00355611
  eigenvalues    EBANDS =     -7782.80558691
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.13589305 eV

  energy without entropy =    -1140.13233694  energy(sigma->0) =    -1140.13411500


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




----------------------------------------- Iteration    1(  77)  ---------------------------------------


    POTLOK:  cpu time    0.7451: real time    0.7452
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5292: real time    6.5312
    CORREC:  cpu time    3.2423: real time    3.2427
    CHARGE:  cpu time    0.9116: real time    0.9117
    --------------------------------------------
      LOOP:  cpu time   11.4613: real time   11.4638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2224454E-01  (-0.3905795E-02)
 number of electron     726.9999985 magnetization       2.9999993
 augmentation part      112.5935743 magnetization       2.0605157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72461.17479082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.65404565
  PAW double counting   =     68502.07469249   -69479.07831397
  entropy T*S    EENTRO =        -0.00390256
  eigenvalues    EBANDS =     -7784.31182366
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.15813759 eV

  energy without entropy =    -1140.15423504  energy(sigma->0) =    -1140.15618632


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




----------------------------------------- Iteration    1(  78)  ---------------------------------------


    POTLOK:  cpu time    0.7475: real time    0.7477
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5191: real time    6.5200
    CORREC:  cpu time    3.2091: real time    3.2113
    CHARGE:  cpu time    0.8918: real time    0.8966
    --------------------------------------------
      LOOP:  cpu time   11.4010: real time   11.4090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4644840E-02  (-0.2784751E-02)
 number of electron     726.9999985 magnetization       2.9999979
 augmentation part      112.5928876 magnetization       2.0614435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.85554453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63818189
  PAW double counting   =     68501.16961782   -69478.05207805
  entropy T*S    EENTRO =        -0.00397898
  eigenvalues    EBANDS =     -7785.74066583
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.16278243 eV

  energy without entropy =    -1140.15880345  energy(sigma->0) =    -1140.16079294


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




----------------------------------------- Iteration    1(  79)  ---------------------------------------


    POTLOK:  cpu time    0.7428: real time    0.7430
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.6247: real time    6.6256
    CORREC:  cpu time    3.1851: real time    3.1942
    CHARGE:  cpu time    0.8989: real time    0.8992
    --------------------------------------------
      LOOP:  cpu time   11.4846: real time   11.4950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2781793E-02  (-0.5615649E-03)
 number of electron     726.9999985 magnetization       2.9999972
 augmentation part      112.5928942 magnetization       2.0615462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.49782810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63639649
  PAW double counting   =     68500.88667914   -69477.74689645
  entropy T*S    EENTRO =        -0.00398652
  eigenvalues    EBANDS =     -7786.12154513
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.16556423 eV

  energy without entropy =    -1140.16157771  energy(sigma->0) =    -1140.16357097


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




----------------------------------------- Iteration    1(  80)  ---------------------------------------


    POTLOK:  cpu time    0.7448: real time    0.7449
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5706: real time    6.5733
    CORREC:  cpu time    3.2117: real time    3.2129
    CHARGE:  cpu time    0.9009: real time    0.9010
    --------------------------------------------
      LOOP:  cpu time   11.4614: real time   11.4655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1168719E-02  (-0.3518772E-02)
 number of electron     726.9999985 magnetization       2.9999965
 augmentation part      112.5943114 magnetization       2.0604450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.46369763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63678364
  PAW double counting   =     68500.85269461   -69477.71364521
  entropy T*S    EENTRO =        -0.00387130
  eigenvalues    EBANDS =     -7786.15649065
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.16673295 eV

  energy without entropy =    -1140.16286165  energy(sigma->0) =    -1140.16479730


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




----------------------------------------- Iteration    1(  81)  ---------------------------------------


    POTLOK:  cpu time    0.7484: real time    0.7485
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5564: real time    6.5575
    CORREC:  cpu time    3.2305: real time    3.2329
    CHARGE:  cpu time    0.9057: real time    0.9057
    --------------------------------------------
      LOOP:  cpu time   11.4740: real time   11.4776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3369728E-02  (-0.1729992E-02)
 number of electron     726.9999985 magnetization       2.9999945
 augmentation part      112.5917846 magnetization       2.0631752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.91483620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64361561
  PAW double counting   =     68501.14668247   -69478.05700259
  entropy T*S    EENTRO =        -0.00413695
  eigenvalues    EBANDS =     -7785.66629949
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17010268 eV

  energy without entropy =    -1140.16596573  energy(sigma->0) =    -1140.16803420


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




----------------------------------------- Iteration    1(  82)  ---------------------------------------


    POTLOK:  cpu time    0.7465: real time    0.7468
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5319: real time    6.5331
    CORREC:  cpu time    3.2133: real time    3.2223
    CHARGE:  cpu time    0.9028: real time    0.9029
    --------------------------------------------
      LOOP:  cpu time   11.4277: real time   11.4381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1675652E-02  (-0.4449448E-03)
 number of electron     726.9999985 magnetization       2.9999937
 augmentation part      112.5917062 magnetization       2.0634645

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.88879534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63259659
  PAW double counting   =     68500.43204551   -69477.25724770
  entropy T*S    EENTRO =        -0.00416180
  eigenvalues    EBANDS =     -7786.76784926
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17177833 eV

  energy without entropy =    -1140.16761652  energy(sigma->0) =    -1140.16969742


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




----------------------------------------- Iteration    1(  83)  ---------------------------------------


    POTLOK:  cpu time    0.7458: real time    0.7460
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.5606: real time    6.5615
    CORREC:  cpu time    3.2048: real time    3.2053
    CHARGE:  cpu time    0.9010: real time    0.9011
    --------------------------------------------
      LOOP:  cpu time   11.4458: real time   11.4473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5894555E-03  (-0.7892408E-03)
 number of electron     726.9999985 magnetization       2.9999930
 augmentation part      112.5926853 magnetization       2.0628633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.79988889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63243866
  PAW double counting   =     68500.35897844   -69477.18226839
  entropy T*S    EENTRO =        -0.00409577
  eigenvalues    EBANDS =     -7786.85907461
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17236778 eV

  energy without entropy =    -1140.16827201  energy(sigma->0) =    -1140.17031990


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




----------------------------------------- Iteration    1(  84)  ---------------------------------------


    POTLOK:  cpu time    0.7429: real time    0.7429
    SETDIJ:  cpu time    0.0325: real time    0.0325
    TRIAL :  cpu time    6.6039: real time    6.6053
    CORREC:  cpu time    3.2060: real time    3.2065
    CHARGE:  cpu time    0.9065: real time    0.9066
    --------------------------------------------
      LOOP:  cpu time   11.4928: real time   11.4948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7578762E-03  (-0.4679061E-03)
 number of electron     726.9999985 magnetization       2.9999924
 augmentation part      112.5937783 magnetization       2.0621698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.06845565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63711388
  PAW double counting   =     68500.51963202   -69477.37746871
  entropy T*S    EENTRO =        -0.00401775
  eigenvalues    EBANDS =     -7786.56146025
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17312566 eV

  energy without entropy =    -1140.16910791  energy(sigma->0) =    -1140.17111679


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




----------------------------------------- Iteration    1(  85)  ---------------------------------------


    POTLOK:  cpu time    0.7479: real time    0.7480
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5565: real time    6.5582
    CORREC:  cpu time    3.1955: real time    3.1960
    CHARGE:  cpu time    0.9067: real time    0.9068
    --------------------------------------------
      LOOP:  cpu time   11.4400: real time   11.4424

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4502501E-03  (-0.8757912E-03)
 number of electron     726.9999985 magnetization       2.9999903
 augmentation part      112.5944534 magnetization       2.0622692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.37232562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64224018
  PAW double counting   =     68500.69839127   -69477.59449985
  entropy T*S    EENTRO =        -0.00400624
  eigenvalues    EBANDS =     -7786.22497297
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17357591 eV

  energy without entropy =    -1140.16956967  energy(sigma->0) =    -1140.17157279


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




----------------------------------------- Iteration    1(  86)  ---------------------------------------


    POTLOK:  cpu time    0.7433: real time    0.7436
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.6548: real time    6.6557
    CORREC:  cpu time    3.1930: real time    3.1936
    CHARGE:  cpu time    0.9008: real time    0.9009
    --------------------------------------------
      LOOP:  cpu time   11.5252: real time   11.5271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8814744E-03  (-0.8961191E-03)
 number of electron     726.9999985 magnetization       2.9999862
 augmentation part      112.5937800 magnetization       2.0637013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.40488467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64548699
  PAW double counting   =     68500.65773159   -69477.57876866
  entropy T*S    EENTRO =        -0.00412747
  eigenvalues    EBANDS =     -7786.17162523
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17445738 eV

  energy without entropy =    -1140.17032991  energy(sigma->0) =    -1140.17239365


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




----------------------------------------- Iteration    1(  87)  ---------------------------------------


    POTLOK:  cpu time    0.7612: real time    0.7613
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5639: real time    6.5668
    CORREC:  cpu time    3.2154: real time    3.2166
    CHARGE:  cpu time    0.9094: real time    0.9095
    --------------------------------------------
      LOOP:  cpu time   11.4829: real time   11.4871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9187466E-03  (-0.8012551E-03)
 number of electron     726.9999985 magnetization       2.9999802
 augmentation part      112.5930736 magnetization       2.0651192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.92250257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64238828
  PAW double counting   =     68500.26313220   -69477.16338254
  entropy T*S    EENTRO =        -0.00425293
  eigenvalues    EBANDS =     -7786.67249285
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17537613 eV

  energy without entropy =    -1140.17112320  energy(sigma->0) =    -1140.17324966


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




----------------------------------------- Iteration    1(  88)  ---------------------------------------


    POTLOK:  cpu time    0.7518: real time    0.7519
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5373: real time    6.5381
    CORREC:  cpu time    3.2061: real time    3.2067
    CHARGE:  cpu time    0.8990: real time    0.8992
    --------------------------------------------
      LOOP:  cpu time   11.4272: real time   11.4290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8425633E-03  (-0.5617537E-03)
 number of electron     726.9999985 magnetization       2.9999747
 augmentation part      112.5933986 magnetization       2.0653760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.44121692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63888457
  PAW double counting   =     68499.87733764   -69476.75609325
  entropy T*S    EENTRO =        -0.00427126
  eigenvalues    EBANDS =     -7787.17248662
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17621869 eV

  energy without entropy =    -1140.17194743  energy(sigma->0) =    -1140.17408306


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




----------------------------------------- Iteration    1(  89)  ---------------------------------------


    POTLOK:  cpu time    0.7464: real time    0.7465
    SETDIJ:  cpu time    0.0322: real time    0.0325
    TRIAL :  cpu time    6.5426: real time    6.5437
    CORREC:  cpu time    3.2063: real time    3.2067
    CHARGE:  cpu time    0.9070: real time    0.9071
    --------------------------------------------
      LOOP:  cpu time   11.4354: real time   11.4375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5390862E-03  (-0.2367276E-03)
 number of electron     726.9999985 magnetization       2.9999720
 augmentation part      112.5942165 magnetization       2.0648722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.39499404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63994815
  PAW double counting   =     68499.80769772   -69476.70025993
  entropy T*S    EENTRO =        -0.00422343
  eigenvalues    EBANDS =     -7787.20648724
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17675778 eV

  energy without entropy =    -1140.17253435  energy(sigma->0) =    -1140.17464606


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




----------------------------------------- Iteration    1(  90)  ---------------------------------------


    POTLOK:  cpu time    0.7441: real time    0.7442
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5814: real time    6.5823
    CORREC:  cpu time    3.1886: real time    3.1891
    CHARGE:  cpu time    0.9004: real time    0.9005
    --------------------------------------------
      LOOP:  cpu time   11.4476: real time   11.4491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2183296E-03  (-0.1552083E-03)
 number of electron     726.9999985 magnetization       2.9999693
 augmentation part      112.5949323 magnetization       2.0643577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.61681748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64328587
  PAW double counting   =     68499.94128801   -69476.86368039
  entropy T*S    EENTRO =        -0.00418435
  eigenvalues    EBANDS =     -7786.95843751
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17697611 eV

  energy without entropy =    -1140.17279175  energy(sigma->0) =    -1140.17488393


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




----------------------------------------- Iteration    1(  91)  ---------------------------------------


    POTLOK:  cpu time    0.7452: real time    0.7453
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5628: real time    6.5636
    CORREC:  cpu time    3.2188: real time    3.2192
    CHARGE:  cpu time    0.9023: real time    0.9032
    --------------------------------------------
      LOOP:  cpu time   11.4622: real time   11.4643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545847E-03  (-0.1792290E-03)
 number of electron     726.9999985 magnetization       2.9999645
 augmentation part      112.5951352 magnetization       2.0642856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.83083394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64594011
  PAW double counting   =     68500.06921139   -69477.01789562
  entropy T*S    EENTRO =        -0.00420049
  eigenvalues    EBANDS =     -7786.72097710
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17713069 eV

  energy without entropy =    -1140.17293021  energy(sigma->0) =    -1140.17503045


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




----------------------------------------- Iteration    1(  92)  ---------------------------------------


    POTLOK:  cpu time    0.8174: real time    0.8205
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5963: real time    6.5971
    CORREC:  cpu time    3.2034: real time    3.2038
    CHARGE:  cpu time    0.9004: real time    0.9005
    --------------------------------------------
      LOOP:  cpu time   11.5505: real time   11.5548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1873105E-03  (-0.8538364E-04)
 number of electron     726.9999985 magnetization       2.9999612
 augmentation part      112.5949091 magnetization       2.0645087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.86415482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64583249
  PAW double counting   =     68500.06264149   -69477.02042944
  entropy T*S    EENTRO =        -0.00423945
  eigenvalues    EBANDS =     -7786.67861607
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17731800 eV

  energy without entropy =    -1140.17307855  energy(sigma->0) =    -1140.17519828


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




----------------------------------------- Iteration    1(  93)  ---------------------------------------


    POTLOK:  cpu time    0.7635: real time    0.7637
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5657: real time    6.5672
    CORREC:  cpu time    3.2367: real time    3.2371
    CHARGE:  cpu time    0.9084: real time    0.9084
    --------------------------------------------
      LOOP:  cpu time   11.5074: real time   11.5095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8856584E-04  (-0.7659937E-04)
 number of electron     726.9999985 magnetization       2.9999575
 augmentation part      112.5947577 magnetization       2.0646020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.77107016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64409657
  PAW double counting   =     68499.97902433   -69476.93015871
  entropy T*S    EENTRO =        -0.00427133
  eigenvalues    EBANDS =     -7786.77666798
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17740657 eV

  energy without entropy =    -1140.17313524  energy(sigma->0) =    -1140.17527090


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




----------------------------------------- Iteration    1(  94)  ---------------------------------------


    POTLOK:  cpu time    0.7447: real time    0.7448
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5455: real time    6.5464
    CORREC:  cpu time    3.2161: real time    3.2165
    CHARGE:  cpu time    0.9004: real time    0.9005
    --------------------------------------------
      LOOP:  cpu time   11.4397: real time   11.4411

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7767486E-04  (-0.1134692E-03)
 number of electron     726.9999985 magnetization       2.9999517
 augmentation part      112.5950562 magnetization       2.0641934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.71740599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64251705
  PAW double counting   =     68499.91723227   -69476.86436533
  entropy T*S    EENTRO =        -0.00427197
  eigenvalues    EBANDS =     -7786.83279974
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17748424 eV

  energy without entropy =    -1140.17321228  energy(sigma->0) =    -1140.17534826


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




----------------------------------------- Iteration    1(  95)  ---------------------------------------


    POTLOK:  cpu time    0.7441: real time    0.7442
    SETDIJ:  cpu time    0.0327: real time    0.0327
    TRIAL :  cpu time    6.5228: real time    6.5238
    CORREC:  cpu time    3.2188: real time    3.2193
    CHARGE:  cpu time    0.9005: real time    0.9006
    --------------------------------------------
      LOOP:  cpu time   11.4200: real time   11.4217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137482E-03  (-0.1264346E-03)
 number of electron     726.9999985 magnetization       2.9999448
 augmentation part      112.5958339 magnetization       2.0632758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72458.83949476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64230487
  PAW double counting   =     68499.95564239   -69476.91509928
  entropy T*S    EENTRO =        -0.00423066
  eigenvalues    EBANDS =     -7786.69828807
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17759799 eV

  energy without entropy =    -1140.17336734  energy(sigma->0) =    -1140.17548267


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




----------------------------------------- Iteration    1(  96)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7645
    SETDIJ:  cpu time    0.0329: real time    0.0329
    TRIAL :  cpu time    6.5607: real time    6.5616
    CORREC:  cpu time    3.2201: real time    3.2205
    CHARGE:  cpu time    0.9085: real time    0.9087
    --------------------------------------------
      LOOP:  cpu time   11.4874: real time   11.4892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243441E-03  (-0.1320251E-03)
 number of electron     726.9999985 magnetization       2.9999363
 augmentation part      112.5966066 magnetization       2.0622902

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.14862267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64397365
  PAW double counting   =     68500.11058459   -69477.09920860
  entropy T*S    EENTRO =        -0.00418746
  eigenvalues    EBANDS =     -7786.36182747
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17772234 eV

  energy without entropy =    -1140.17353488  energy(sigma->0) =    -1140.17562861


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




----------------------------------------- Iteration    1(  97)  ---------------------------------------


    POTLOK:  cpu time    0.7486: real time    0.7488
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5943: real time    6.5951
    CORREC:  cpu time    3.2157: real time    3.2163
    CHARGE:  cpu time    0.9069: real time    0.9070
    --------------------------------------------
      LOOP:  cpu time   11.4987: real time   11.5002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1310632E-03  (-0.1332403E-03)
 number of electron     726.9999985 magnetization       2.9999252
 augmentation part      112.5968269 magnetization       2.0617499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.47394670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64545948
  PAW double counting   =     68500.26519982   -69477.28291183
  entropy T*S    EENTRO =        -0.00418916
  eigenvalues    EBANDS =     -7786.00907553
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17785340 eV

  energy without entropy =    -1140.17366425  energy(sigma->0) =    -1140.17575882


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




----------------------------------------- Iteration    1(  98)  ---------------------------------------


    POTLOK:  cpu time    0.7461: real time    0.7462
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5634: real time    6.5647
    CORREC:  cpu time    3.2322: real time    3.2328
    CHARGE:  cpu time    0.9065: real time    0.9065
    --------------------------------------------
      LOOP:  cpu time   11.4811: real time   11.4830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1330856E-03  (-0.6092141E-04)
 number of electron     726.9999985 magnetization       2.9999190
 augmentation part      112.5965501 magnetization       2.0618018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.61665679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64442543
  PAW double counting   =     68500.28606166   -69477.31368551
  entropy T*S    EENTRO =        -0.00421895
  eigenvalues    EBANDS =     -7785.85555094
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17798649 eV

  energy without entropy =    -1140.17376754  energy(sigma->0) =    -1140.17587701


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




----------------------------------------- Iteration    1(  99)  ---------------------------------------


    POTLOK:  cpu time    0.7491: real time    0.7492
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5934: real time    6.5943
    CORREC:  cpu time    3.2237: real time    3.2241
    CHARGE:  cpu time    0.8995: real time    0.8996
    --------------------------------------------
      LOOP:  cpu time   11.4988: real time   11.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6186240E-04  (-0.3787027E-04)
 number of electron     726.9999985 magnetization       2.9999153
 augmentation part      112.5962304 magnetization       2.0619073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.55826229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64230204
  PAW double counting   =     68500.20503670   -69477.22397502
  entropy T*S    EENTRO =        -0.00424383
  eigenvalues    EBANDS =     -7785.92053965
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17804835 eV

  energy without entropy =    -1140.17380451  energy(sigma->0) =    -1140.17592643


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




----------------------------------------- Iteration    1( 100)  ---------------------------------------


    POTLOK:  cpu time    0.7456: real time    0.7457
    SETDIJ:  cpu time    0.0470: real time    0.0470
    TRIAL :  cpu time    6.5234: real time    6.5244
    CORREC:  cpu time    3.2020: real time    3.2027
    CHARGE:  cpu time    0.9136: real time    0.9137
    --------------------------------------------
      LOOP:  cpu time   11.4324: real time   11.4343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3835673E-04  (-0.3953306E-04)
 number of electron     726.9999985 magnetization       2.9999128
 augmentation part      112.5960401 magnetization       2.0618189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.48443129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64044291
  PAW double counting   =     68500.12207434   -69477.13016685
  entropy T*S    EENTRO =        -0.00424949
  eigenvalues    EBANDS =     -7786.00337080
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17808670 eV

  energy without entropy =    -1140.17383721  energy(sigma->0) =    -1140.17596196


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




----------------------------------------- Iteration    1( 101)  ---------------------------------------


    POTLOK:  cpu time    0.7486: real time    0.7487
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5664: real time    6.5672
    CORREC:  cpu time    3.2148: real time    3.2152
    CHARGE:  cpu time    0.9068: real time    0.9069
    --------------------------------------------
      LOOP:  cpu time   11.4697: real time   11.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3976553E-04  (-0.2502721E-04)
 number of electron     726.9999985 magnetization       2.9999125
 augmentation part      112.5960730 magnetization       2.0615780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.47496749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63930850
  PAW double counting   =     68500.07467994   -69477.07597777
  entropy T*S    EENTRO =        -0.00423383
  eigenvalues    EBANDS =     -7786.01852899
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17812647 eV

  energy without entropy =    -1140.17389264  energy(sigma->0) =    -1140.17600955


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




----------------------------------------- Iteration    1( 102)  ---------------------------------------


    POTLOK:  cpu time    0.7448: real time    0.7449
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5368: real time    6.5379
    CORREC:  cpu time    3.2452: real time    3.2456
    CHARGE:  cpu time    0.9066: real time    0.9068
    --------------------------------------------
      LOOP:  cpu time   11.4665: real time   11.4683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2458107E-04  (-0.1405616E-04)
 number of electron     726.9999985 magnetization       2.9999131
 augmentation part      112.5961124 magnetization       2.0613778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.53417667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63940599
  PAW double counting   =     68500.08476427   -69477.08673278
  entropy T*S    EENTRO =        -0.00421685
  eigenvalues    EBANDS =     -7785.95878685
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17815105 eV

  energy without entropy =    -1140.17393420  energy(sigma->0) =    -1140.17604263


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




----------------------------------------- Iteration    1( 103)  ---------------------------------------


    POTLOK:  cpu time    0.7450: real time    0.7451
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5436: real time    6.5453
    CORREC:  cpu time    3.2202: real time    3.2207
    CHARGE:  cpu time    0.9008: real time    0.9010
    --------------------------------------------
      LOOP:  cpu time   11.4431: real time   11.4456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395283E-04  (-0.2121065E-04)
 number of electron     726.9999985 magnetization       2.9999142
 augmentation part      112.5959287 magnetization       2.0612423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.58500806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63969393
  PAW double counting   =     68500.09766827   -69477.10038666
  entropy T*S    EENTRO =        -0.00420402
  eigenvalues    EBANDS =     -7785.90752445
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17816500 eV

  energy without entropy =    -1140.17396098  energy(sigma->0) =    -1140.17606299


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




----------------------------------------- Iteration    1( 104)  ---------------------------------------


    POTLOK:  cpu time    0.7692: real time    0.7693
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5441: real time    6.5451
    CORREC:  cpu time    3.2239: real time    3.2243
    CHARGE:  cpu time    0.9097: real time    0.9098
    --------------------------------------------
      LOOP:  cpu time   11.4798: real time   11.4815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2119740E-04  (-0.2845476E-04)
 number of electron     726.9999985 magnetization       2.9999150
 augmentation part      112.5953454 magnetization       2.0613488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.58646392
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63923689
  PAW double counting   =     68500.05973813   -69477.05473028
  entropy T*S    EENTRO =        -0.00421225
  eigenvalues    EBANDS =     -7785.91337181
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17818620 eV

  energy without entropy =    -1140.17397395  energy(sigma->0) =    -1140.17608008


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




----------------------------------------- Iteration    1( 105)  ---------------------------------------


    POTLOK:  cpu time    0.7454: real time    0.7454
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.6880: real time    6.7097
    CORREC:  cpu time    3.2028: real time    3.2032
    CHARGE:  cpu time    0.8992: real time    0.8994
    --------------------------------------------
      LOOP:  cpu time   11.5685: real time   11.5907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2851865E-04  (-0.2419941E-04)
 number of electron     726.9999985 magnetization       2.9999153
 augmentation part      112.5946859 magnetization       2.0615912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.47190173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63723282
  PAW double counting   =     68499.92675582   -69476.89953157
  entropy T*S    EENTRO =        -0.00423206
  eigenvalues    EBANDS =     -7786.04816664
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17821472 eV

  energy without entropy =    -1140.17398266  energy(sigma->0) =    -1140.17609869


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




----------------------------------------- Iteration    1( 106)  ---------------------------------------


    POTLOK:  cpu time    0.7454: real time    0.7456
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    6.5693: real time    6.5703
    CORREC:  cpu time    3.2097: real time    3.2101
    CHARGE:  cpu time    0.9113: real time    0.9114
    --------------------------------------------
      LOOP:  cpu time   11.4687: real time   11.4703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2428244E-04  (-0.2890863E-04)
 number of electron     726.9999985 magnetization       2.9999157
 augmentation part      112.5940151 magnetization       2.0617963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.31567460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63488129
  PAW double counting   =     68499.77311618   -69476.72124471
  entropy T*S    EENTRO =        -0.00424577
  eigenvalues    EBANDS =     -7786.22669392
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17823900 eV

  energy without entropy =    -1140.17399323  energy(sigma->0) =    -1140.17611612


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




----------------------------------------- Iteration    1( 107)  ---------------------------------------


    POTLOK:  cpu time    0.7575: real time    0.7575
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5427: real time    6.5436
    CORREC:  cpu time    3.2261: real time    3.2314
    CHARGE:  cpu time    0.9129: real time    0.9131
    --------------------------------------------
      LOOP:  cpu time   11.4728: real time   11.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2903044E-04  (-0.2308174E-04)
 number of electron     726.9999985 magnetization       2.9999163
 augmentation part      112.5937020 magnetization       2.0617811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.16652446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63267818
  PAW double counting   =     68499.61710603   -69476.53978914
  entropy T*S    EENTRO =        -0.00423858
  eigenvalues    EBANDS =     -7786.39910169
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17826803 eV

  energy without entropy =    -1140.17402946  energy(sigma->0) =    -1140.17614875


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




----------------------------------------- Iteration    1( 108)  ---------------------------------------


    POTLOK:  cpu time    0.7464: real time    0.7465
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5625: real time    6.5639
    CORREC:  cpu time    3.2122: real time    3.2128
    CHARGE:  cpu time    0.9013: real time    0.9014
    --------------------------------------------
      LOOP:  cpu time   11.4555: real time   11.4576

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2299163E-04  (-0.1161734E-04)
 number of electron     726.9999985 magnetization       2.9999164
 augmentation part      112.5936864 magnetization       2.0616742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.12158953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63195572
  PAW double counting   =     68499.54568822   -69476.45574306
  entropy T*S    EENTRO =        -0.00422506
  eigenvalues    EBANDS =     -7786.45597261
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17829102 eV

  energy without entropy =    -1140.17406596  energy(sigma->0) =    -1140.17617849


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




----------------------------------------- Iteration    1( 109)  ---------------------------------------


    POTLOK:  cpu time    0.7495: real time    0.7496
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    6.5709: real time    6.5722
    CORREC:  cpu time    3.2275: real time    3.2279
    CHARGE:  cpu time    0.9025: real time    0.9026
    --------------------------------------------
      LOOP:  cpu time   11.4841: real time   11.4859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1151597E-04  (-0.9664284E-05)
 number of electron     726.9999985 magnetization       2.9999155
 augmentation part      112.5937047 magnetization       2.0616042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.14223768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63223393
  PAW double counting   =     68499.54258836   -69476.45124669
  entropy T*S    EENTRO =        -0.00421540
  eigenvalues    EBANDS =     -7786.43702422
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17830254 eV

  energy without entropy =    -1140.17408714  energy(sigma->0) =    -1140.17619484


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




----------------------------------------- Iteration    1( 110)  ---------------------------------------


    POTLOK:  cpu time    0.7495: real time    0.7498
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5594: real time    6.5606
    CORREC:  cpu time    3.2290: real time    3.2294
    CHARGE:  cpu time    0.9132: real time    0.9134
    --------------------------------------------
      LOOP:  cpu time   11.4844: real time   11.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9636693E-05  (-0.9541200E-05)
 number of electron     726.9999985 magnetization       2.9999132
 augmentation part      112.5936371 magnetization       2.0616613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.15848950
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63258837
  PAW double counting   =     68499.54426810   -69476.45296465
  entropy T*S    EENTRO =        -0.00421784
  eigenvalues    EBANDS =     -7786.42110791
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17831218 eV

  energy without entropy =    -1140.17409434  energy(sigma->0) =    -1140.17620326


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




----------------------------------------- Iteration    1( 111)  ---------------------------------------


    POTLOK:  cpu time    0.7629: real time    0.7630
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5480: real time    6.5494
    CORREC:  cpu time    3.2792: real time    3.2797
    CHARGE:  cpu time    0.9122: real time    0.9123
    --------------------------------------------
      LOOP:  cpu time   11.5362: real time   11.5382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9530151E-05  (-0.9434642E-05)
 number of electron     726.9999985 magnetization       2.9999113
 augmentation part      112.5935494 magnetization       2.0618153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.13163023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63251779
  PAW double counting   =     68499.52137805   -69476.42730090
  entropy T*S    EENTRO =        -0.00423220
  eigenvalues    EBANDS =     -7786.45067739
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17832171 eV

  energy without entropy =    -1140.17408951  energy(sigma->0) =    -1140.17620561


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




----------------------------------------- Iteration    1( 112)  ---------------------------------------


    POTLOK:  cpu time    0.7482: real time    0.7482
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.6394: real time    6.6403
    CORREC:  cpu time    3.2181: real time    3.2186
    CHARGE:  cpu time    0.9098: real time    0.9099
    --------------------------------------------
      LOOP:  cpu time   11.5487: real time   11.5501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9431176E-05  (-0.6873660E-05)
 number of electron     726.9999985 magnetization       2.9999074
 augmentation part      112.5938509 magnetization       2.0617494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.08159052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63206057
  PAW double counting   =     68499.49446732   -69476.39758526
  entropy T*S    EENTRO =        -0.00422421
  eigenvalues    EBANDS =     -7786.50305987
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17833114 eV

  energy without entropy =    -1140.17410693  energy(sigma->0) =    -1140.17621903


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




----------------------------------------- Iteration    1( 113)  ---------------------------------------


    POTLOK:  cpu time    0.8132: real time    0.8132
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    6.5273: real time    6.5284
    CORREC:  cpu time   12.7649: real time   12.7669
    CHARGE:  cpu time    0.9124: real time    0.9125
    --------------------------------------------
      LOOP:  cpu time   21.0557: real time   21.0589

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6767135E-05  (-0.3898084E-05)
 number of electron     726.9999985 magnetization       2.9998884
 augmentation part      112.5947889 magnetization       2.0617938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.13759543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63327106
  PAW double counting   =     68499.55385266   -69476.46792876
  entropy T*S    EENTRO =        -0.00422373
  eigenvalues    EBANDS =     -7786.43732204
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17833791 eV

  energy without entropy =    -1140.17411418  energy(sigma->0) =    -1140.17622604


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




----------------------------------------- Iteration    1( 114)  ---------------------------------------


    POTLOK:  cpu time    0.7477: real time    0.7478
    SETDIJ:  cpu time    0.0375: real time    0.0375
    TRIAL :  cpu time    6.5420: real time    6.5638
    CORREC:  cpu time    3.2301: real time    3.2359
    CHARGE:  cpu time    0.9145: real time    0.9146
    --------------------------------------------
      LOOP:  cpu time   11.4728: real time   11.5005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2105047E-04  (-0.3303536E-05)
 number of electron     726.9999985 magnetization       2.9998854
 augmentation part      112.5949075 magnetization       2.0618409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.25296353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63687879
  PAW double counting   =     68499.72036359   -69476.66909742
  entropy T*S    EENTRO =        -0.00422646
  eigenvalues    EBANDS =     -7786.29092547
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17835896 eV

  energy without entropy =    -1140.17413250  energy(sigma->0) =    -1140.17624573


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




----------------------------------------- Iteration    1( 115)  ---------------------------------------


    POTLOK:  cpu time    0.7454: real time    0.7456
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5331: real time    6.5340
    CORREC:  cpu time    3.2412: real time    3.2417
    CHARGE:  cpu time    0.9055: real time    0.9056
    --------------------------------------------
      LOOP:  cpu time   11.4588: real time   11.4604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3250745E-05  (-0.3418389E-05)
 number of electron     726.9999985 magnetization       2.9998828
 augmentation part      112.5951747 magnetization       2.0617797

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.25820276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63734480
  PAW double counting   =     68499.73488501   -69476.68784901
  entropy T*S    EENTRO =        -0.00421713
  eigenvalues    EBANDS =     -7786.28192261
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17836221 eV

  energy without entropy =    -1140.17414508  energy(sigma->0) =    -1140.17625364


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




----------------------------------------- Iteration    1( 116)  ---------------------------------------


    POTLOK:  cpu time    0.7519: real time    0.7520
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    6.5560: real time    6.5570
    CORREC:  cpu time    3.2148: real time    3.2154
    CHARGE:  cpu time    0.9198: real time    0.9199
    --------------------------------------------
      LOOP:  cpu time   11.4756: real time   11.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3398280E-05  (-0.1056145E-04)
 number of electron     726.9999985 magnetization       2.9998745
 augmentation part      112.5955975 magnetization       2.0618899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.30967017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63849771
  PAW double counting   =     68499.77921984   -69476.74129610
  entropy T*S    EENTRO =        -0.00421703
  eigenvalues    EBANDS =     -7786.22250857
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17836561 eV

  energy without entropy =    -1140.17414857  energy(sigma->0) =    -1140.17625709


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




----------------------------------------- Iteration    1( 117)  ---------------------------------------


    POTLOK:  cpu time    0.7466: real time    0.7468
    SETDIJ:  cpu time    0.0319: real time    0.0320
    TRIAL :  cpu time    6.6134: real time    6.6208
    CORREC:  cpu time    3.1947: real time    3.1951
    CHARGE:  cpu time    0.9126: real time    0.9128
    --------------------------------------------
      LOOP:  cpu time   11.5004: real time   11.5084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050306E-04  (-0.4868653E-05)
 number of electron     726.9999985 magnetization       2.9998719
 augmentation part      112.5956914 magnetization       2.0619375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.33986984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64028582
  PAW double counting   =     68499.81791802   -69476.79392365
  entropy T*S    EENTRO =        -0.00421700
  eigenvalues    EBANDS =     -7786.18017825
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17837611 eV

  energy without entropy =    -1140.17415911  energy(sigma->0) =    -1140.17626761


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




----------------------------------------- Iteration    1( 118)  ---------------------------------------


    POTLOK:  cpu time    0.7481: real time    0.7482
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5791: real time    6.5799
    CORREC:  cpu time    3.2171: real time    3.2176
    CHARGE:  cpu time    0.9029: real time    0.9030
    --------------------------------------------
      LOOP:  cpu time   11.4803: real time   11.4817

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4867019E-05  (-0.8163680E-06)
 number of electron     726.9999985 magnetization       2.9998725
 augmentation part      112.5956955 magnetization       2.0618925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.34005813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64068182
  PAW double counting   =     68499.81469052   -69476.79337696
  entropy T*S    EENTRO =        -0.00421217
  eigenvalues    EBANDS =     -7786.17771006
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17838098 eV

  energy without entropy =    -1140.17416881  energy(sigma->0) =    -1140.17627489


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




----------------------------------------- Iteration    1( 119)  ---------------------------------------


    POTLOK:  cpu time    0.7464: real time    0.7465
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.7308: real time    6.7865
    CORREC:  cpu time    3.2432: real time    3.2437
    CHARGE:  cpu time    0.9116: real time    0.9117
    --------------------------------------------
      LOOP:  cpu time   11.6652: real time   11.7214

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8088755E-06  (-0.3642191E-05)
 number of electron     726.9999985 magnetization       2.9998775
 augmentation part      112.5951591 magnetization       2.0618691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.35076252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.64071020
  PAW double counting   =     68499.81408579   -69476.79266496
  entropy T*S    EENTRO =        -0.00420981
  eigenvalues    EBANDS =     -7786.16714695
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17838178 eV

  energy without entropy =    -1140.17417197  energy(sigma->0) =    -1140.17627688


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




----------------------------------------- Iteration    1( 120)  ---------------------------------------


    POTLOK:  cpu time    0.7441: real time    0.7442
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    6.5446: real time    6.5453
    CORREC:  cpu time    3.2227: real time    3.2230
    CHARGE:  cpu time    0.9260: real time    0.9261
    --------------------------------------------
      LOOP:  cpu time   11.4707: real time   11.4720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4145135E-05  (-0.2118400E-05)
 number of electron     726.9999985 magnetization       2.9998796
 augmentation part      112.5948274 magnetization       2.0618803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.27624619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63839971
  PAW double counting   =     68499.68937823   -69476.64760665
  entropy T*S    EENTRO =        -0.00421111
  eigenvalues    EBANDS =     -7786.25971004
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17838593 eV

  energy without entropy =    -1140.17417482  energy(sigma->0) =    -1140.17628037


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




----------------------------------------- Iteration    1( 121)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7645
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    6.5520: real time    6.5541
    CORREC:  cpu time    3.2472: real time    3.2481
    CHARGE:  cpu time    0.9108: real time    0.9113
    --------------------------------------------
      LOOP:  cpu time   11.5078: real time   11.5114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2109184E-05  (-0.5436544E-06)
 number of electron     726.9999985 magnetization       2.9998800
 augmentation part      112.5947819 magnetization       2.0618352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.22357838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63694170
  PAW double counting   =     68499.61176113   -69476.55757474
  entropy T*S    EENTRO =        -0.00420694
  eigenvalues    EBANDS =     -7786.32333547
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17838804 eV

  energy without entropy =    -1140.17418110  energy(sigma->0) =    -1140.17628457


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




----------------------------------------- Iteration    1( 122)  ---------------------------------------


    POTLOK:  cpu time    0.7521: real time    0.7521
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    6.5500: real time    6.5518
    CORREC:  cpu time    3.2104: real time    3.2112
    CHARGE:  cpu time    0.9108: real time    0.9110
    --------------------------------------------
      LOOP:  cpu time   11.4564: real time   11.4592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5287147E-06  (-0.1633381E-05)
 number of electron     726.9999985 magnetization       2.9998783
 augmentation part      112.5945646 magnetization       2.0617950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.22651832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63673134
  PAW double counting   =     68499.60082364   -69476.54479296
  entropy T*S    EENTRO =        -0.00420482
  eigenvalues    EBANDS =     -7786.32203414
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17838857 eV

  energy without entropy =    -1140.17418374  energy(sigma->0) =    -1140.17628616


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




----------------------------------------- Iteration    1( 123)  ---------------------------------------


    POTLOK:  cpu time    0.7636: real time    0.7637
    SETDIJ:  cpu time    0.0542: real time    0.0542
    TRIAL :  cpu time    6.5748: real time    6.5766
    CORREC:  cpu time    3.2363: real time    3.2373
    CHARGE:  cpu time    0.9125: real time    0.9127
    --------------------------------------------
      LOOP:  cpu time   11.5423: real time   11.5454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1840002E-05  (-0.9172313E-06)
 number of electron     726.9999985 magnetization       2.9998763
 augmentation part      112.5944632 magnetization       2.0618127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.19905758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63560663
  PAW double counting   =     68499.53960213   -69476.47543466
  entropy T*S    EENTRO =        -0.00420747
  eigenvalues    EBANDS =     -7786.35651092
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17839041 eV

  energy without entropy =    -1140.17418294  energy(sigma->0) =    -1140.17628667


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




----------------------------------------- Iteration    1( 124)  ---------------------------------------


    POTLOK:  cpu time    0.7437: real time    0.7441
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    6.5530: real time    6.5548
    CORREC:  cpu time    3.2270: real time    3.2279
    CHARGE:  cpu time    0.9143: real time    0.9145
    --------------------------------------------
      LOOP:  cpu time   11.4709: real time   11.4744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9170035E-06  (-0.7937102E-06)
 number of electron     726.9999985 magnetization       2.9998741
 augmentation part      112.5944730 magnetization       2.0617616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       530.61767124
  Ewald energy   TEWEN  =     31713.57697468
  -Hartree energ DENC   =    -72459.17706509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2813.63504233
  PAW double counting   =     68499.50634078   -69476.43845175
  entropy T*S    EENTRO =        -0.00420325
  eigenvalues    EBANDS =     -7786.38165894
  atomic energy  EATOM  =     45024.48696290
  ---------------------------------------------------
  free energy    TOTEN  =     -1140.17839132 eV

  energy without entropy =    -1140.17418807  energy(sigma->0) =    -1140.17628970


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


  average scaling for gradient   0.7354


 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 -94.0236       2 -94.0226       3 -94.0140       4 -94.0086       5 -94.0095
       6 -94.0054       7 -93.9542       8 -93.9540       9 -94.0213      10 -94.0201
      11 -94.1907      12 -94.6252      13 -40.2720      14 -40.2876      15 -40.3104
      16 -40.3258      17 -40.3253      18 -40.3400      19 -40.2668      20 -40.2868
      21 -40.3199      22 -40.3264      23 -40.3197      24 -40.3186      25 -40.0787
      26 -40.2707      27 -40.3227      28 -40.3280      29 -40.2494      30 -40.1774
      31 -40.0988      32 -40.2748      33 -40.3186      34 -40.3163      35 -40.2411
      36 -40.1807      37 -41.4402      38 -60.0490      39 -60.0698      40 -60.0862
      41 -60.0900      42 -60.0919      43 -60.0969      44 -60.0535      45 -60.0640
      46 -60.0863      47 -60.0919      48 -60.0573      49 -60.0560      50 -60.0419
      51 -60.0663      52 -60.0571      53 -60.0614      54 -60.0523      55 -60.0589
      56 -59.7446      57 -59.7974      58 -60.0833      59 -60.0868      60 -59.7176
      61 -59.7863      62 -57.5468      63 -57.5932      64 -57.6482      65 -57.6501
      66 -57.6504      67 -57.6595      68 -57.5558      69 -57.5672      70 -57.6495
      71 -57.6588      72 -57.6407      73 -57.6456      74 -57.5371      75 -57.5920
      76 -57.6455      77 -57.6490      78 -57.5640      79 -57.5698      80 -57.4689
      81 -57.5068      82 -57.6483      83 -57.6501      84 -57.4516      85 -57.5004
      86 -57.3604      87 -57.3824      88 -57.4403      89 -57.4399      90 -57.4406
      91 -57.4555      92 -57.3527      93 -57.3803      94 -57.4420      95 -57.4460
      96 -57.4369      97 -57.4417      98 -57.2556      99 -57.3771     100 -57.4428
     101 -57.4462     102 -57.3456     103 -57.3096     104 -57.2714     105 -57.3789
     106 -57.4368     107 -57.4414     108 -57.3347     109 -57.3050     110 -79.0675
     111 -79.0690     112 -79.0745     113 -79.0757     114 -79.0881     115 -79.0768
     116 -79.0642     117 -79.0770     118 -79.0777     119 -79.0730     120 -79.0335
     121 -79.0294     122 -79.0444     123 -79.0714     124 -79.0386     125 -79.0323
     126 -79.0601     127 -79.0595     128 -78.9127     129 -78.4495     130 -79.0764
     131 -79.0657     132 -78.8559     133 -78.4789     134 -79.0703     135 -79.0810
     136 -79.0761     137 -79.0518     138 -79.0798     139 -79.0860     140 -79.0643
     141 -79.0693     142 -79.0330     143 -79.0390     144 -79.0580     145 -79.0682
     146 -78.4042     147 -78.9010     148 -79.0799     149 -79.0689     150 -79.0300
     151 -79.0339     152 -79.0691     153 -79.0705     154 -78.5095     155 -78.8784
     156 -79.0608     157 -79.0625     158 -77.3562
 
 
 
 E-fermi :  -2.5495     XC(G=0):  -4.1759     alpha+bet : -3.0482


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6389      1.00000
      2     -25.6332      1.00000
      3     -25.6303      1.00000
      4     -25.6263      1.00000
      5     -25.5961      1.00000
      6     -25.4269      1.00000
      7     -25.4217      1.00000
      8     -25.4192      1.00000
      9     -25.4149      1.00000
     10     -25.3942      1.00000
     11     -25.3861      1.00000
     12     -25.3789      1.00000
     13     -25.3709      1.00000
     14     -25.3648      1.00000
     15     -25.3431      1.00000
     16     -25.3167      1.00000
     17     -25.2764      1.00000
     18     -25.2704      1.00000
     19     -25.2684      1.00000
     20     -25.2632      1.00000
     21     -25.2415      1.00000
     22     -25.1292      1.00000
     23     -25.0909      1.00000
     24     -24.9915      1.00000
     25     -23.4013      1.00000
     26     -23.3932      1.00000
     27     -23.3927      1.00000
     28     -23.3864      1.00000
     29     -23.3562      1.00000
     30     -23.1899      1.00000
     31     -23.1872      1.00000
     32     -23.1835      1.00000
     33     -23.1799      1.00000
     34     -23.1579      1.00000
     35     -23.1530      1.00000
     36     -23.1446      1.00000
     37     -23.1352      1.00000
     38     -23.1281      1.00000
     39     -23.1059      1.00000
     40     -23.0821      1.00000
     41     -23.0749      1.00000
     42     -23.0729      1.00000
     43     -23.0666      1.00000
     44     -23.0627      1.00000
     45     -23.0437      1.00000
     46     -22.8750      1.00000
     47     -22.8492      1.00000
     48     -22.7729      1.00000
     49     -21.3082      1.00000
     50     -19.9982      1.00000
     51     -19.9876      1.00000
     52     -19.9842      1.00000
     53     -19.9796      1.00000
     54     -19.9188      1.00000
     55     -19.9142      1.00000
     56     -19.8905      1.00000
     57     -19.8805      1.00000
     58     -17.5322      1.00000
     59     -17.5301      1.00000
     60     -17.5151      1.00000
     61     -17.4927      1.00000
     62     -17.4906      1.00000
     63     -17.4871      1.00000
     64     -17.4863      1.00000
     65     -17.4786      1.00000
     66     -17.4418      1.00000
     67     -17.4365      1.00000
     68     -17.4176      1.00000
     69     -17.4148      1.00000
     70     -17.4089      1.00000
     71     -17.3841      1.00000
     72     -17.3665      1.00000
     73     -17.3498      1.00000
     74     -14.4446      1.00000
     75     -14.4382      1.00000
     76     -14.4259      1.00000
     77     -14.3939      1.00000
     78     -14.3297      1.00000
     79     -14.3254      1.00000
     80     -14.3177      1.00000
     81     -14.3122      1.00000
     82     -14.3101      1.00000
     83     -14.2717      1.00000
     84     -14.2690      1.00000
     85     -14.2420      1.00000
     86     -14.2363      1.00000
     87     -14.2162      1.00000
     88     -14.2067      1.00000
     89     -14.1949      1.00000
     90     -14.0767      1.00000
     91     -13.8278      1.00000
     92     -13.7837      1.00000
     93     -13.7273      1.00000
     94     -13.7233      1.00000
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    100     -11.8143      1.00000
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    127     -10.8045      1.00000
    128     -10.7388      1.00000
    129     -10.7209      1.00000
    130     -10.7174      1.00000
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    140     -10.1162      1.00000
    141     -10.1098      1.00000
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    300      -5.1012      1.00000
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    365      -2.5771      0.99994
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    400       0.5965      0.00000
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    403       1.8912      0.00000
    404       1.9201      0.00000
    405       1.9692      0.00000
    406       1.9936      0.00000
    407       2.0231      0.00000
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    409       2.0578      0.00000
    410       2.1374      0.00000
    411       2.1822      0.00000
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    447       3.3535      0.00000
    448       3.4005      0.00000
    449       3.4151      0.00000
    450       3.4625      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6405      1.00000
      2     -25.6328      1.00000
      3     -25.6312      1.00000
      4     -25.6254      1.00000
      5     -25.5957      1.00000
      6     -25.4334      1.00000
      7     -25.4246      1.00000
      8     -25.4171      1.00000
      9     -25.4111      1.00000
     10     -25.3905      1.00000
     11     -25.3801      1.00000
     12     -25.3772      1.00000
     13     -25.3732      1.00000
     14     -25.3697      1.00000
     15     -25.3464      1.00000
     16     -25.2767      1.00000
     17     -25.2723      1.00000
     18     -25.2683      1.00000
     19     -25.2682      1.00000
     20     -25.2642      1.00000
     21     -25.2420      1.00000
     22     -25.0797      1.00000
     23     -25.0438      1.00000
     24     -24.9416      1.00000
     25     -23.4029      1.00000
     26     -23.3941      1.00000
     27     -23.3922      1.00000
     28     -23.3851      1.00000
     29     -23.3556      1.00000
     30     -23.1981      1.00000
     31     -23.1901      1.00000
     32     -23.1799      1.00000
     33     -23.1732      1.00000
     34     -23.1532      1.00000
     35     -23.1450      1.00000
     36     -23.1440      1.00000
     37     -23.1381      1.00000
     38     -23.1361      1.00000
     39     -23.1105      1.00000
     40     -23.0814      1.00000
     41     -23.0747      1.00000
     42     -23.0738      1.00000
     43     -23.0680      1.00000
     44     -23.0445      1.00000
     45     -22.9950      1.00000
     46     -22.8090      1.00000
     47     -22.7865      1.00000
     48     -22.7071      1.00000
     49     -20.6313      1.00000
     50     -19.9988      1.00000
     51     -19.9880      1.00000
     52     -19.9841      1.00000
     53     -19.9789      1.00000
     54     -19.9168      1.00000
     55     -19.9123      1.00000
     56     -19.8885      1.00000
     57     -19.8787      1.00000
     58     -17.5322      1.00000
     59     -17.5316      1.00000
     60     -17.5136      1.00000
     61     -17.4942      1.00000
     62     -17.4928      1.00000
     63     -17.4865      1.00000
     64     -17.4830      1.00000
     65     -17.4794      1.00000
     66     -17.4414      1.00000
     67     -17.4360      1.00000
     68     -17.4167      1.00000
     69     -17.4096      1.00000
     70     -17.4077      1.00000
     71     -17.3777      1.00000
     72     -17.3598      1.00000
     73     -17.3431      1.00000
     74     -14.4446      1.00000
     75     -14.4391      1.00000
     76     -14.4244      1.00000
     77     -14.3928      1.00000
     78     -14.3275      1.00000
     79     -14.3227      1.00000
     80     -14.3183      1.00000
     81     -14.3105      1.00000
     82     -14.3094      1.00000
     83     -14.2718      1.00000
     84     -14.2645      1.00000
     85     -14.2398      1.00000
     86     -14.2336      1.00000
     87     -14.2153      1.00000
     88     -14.2024      1.00000
     89     -14.1900      1.00000
     90     -14.0693      1.00000
     91     -13.8278      1.00000
     92     -13.7756      1.00000
     93     -13.7313      1.00000
     94     -13.7200      1.00000
     95     -13.7021      1.00000
     96     -13.6101      1.00000
     97     -13.6007      1.00000
     98     -11.9654      1.00000
     99     -11.9210      1.00000
    100     -11.8118      1.00000
    101     -11.8086      1.00000
    102     -11.7117      1.00000
    103     -11.5814      1.00000
    104     -11.5711      1.00000
    105     -11.5571      1.00000
    106     -11.5531      1.00000
    107     -11.4935      1.00000
    108     -11.4823      1.00000
    109     -11.4815      1.00000
    110     -11.4706      1.00000
    111     -11.4606      1.00000
    112     -11.3789      1.00000
    113     -11.3586      1.00000
    114     -11.3073      1.00000
    115     -11.2661      1.00000
    116     -11.2372      1.00000
    117     -11.1466      1.00000
    118     -11.0217      1.00000
    119     -11.0084      1.00000
    120     -10.9904      1.00000
    121     -10.9708      1.00000
    122     -10.9649      1.00000
    123     -10.9485      1.00000
    124     -10.9083      1.00000
    125     -10.8959      1.00000
    126     -10.8706      1.00000
    127     -10.7925      1.00000
    128     -10.7263      1.00000
    129     -10.7126      1.00000
    130     -10.6666      1.00000
    131     -10.6313      1.00000
    132     -10.6259      1.00000
    133     -10.4203      1.00000
    134     -10.3785      1.00000
    135     -10.3376      1.00000
    136     -10.2988      1.00000
    137     -10.1522      1.00000
    138     -10.1168      1.00000
    139     -10.1150      1.00000
    140     -10.1115      1.00000
    141     -10.1068      1.00000
    142     -10.0958      1.00000
    143     -10.0076      1.00000
    144      -9.9910      1.00000
    145      -9.9516      1.00000
    146      -9.9431      1.00000
    147      -9.9181      1.00000
    148      -9.9054      1.00000
    149      -9.8977      1.00000
    150      -9.8915      1.00000
    151      -9.8171      1.00000
    152      -9.7948      1.00000
    153      -9.7905      1.00000
    154      -9.7834      1.00000
    155      -9.7716      1.00000
    156      -9.7669      1.00000
    157      -9.7633      1.00000
    158      -9.7608      1.00000
    159      -9.7534      1.00000
    160      -9.7389      1.00000
    161      -9.7310      1.00000
    162      -9.7272      1.00000
    163      -9.7003      1.00000
    164      -9.6757      1.00000
    165      -9.6705      1.00000
    166      -9.6235      1.00000
    167      -9.6100      1.00000
    168      -9.5979      1.00000
    169      -9.5743      1.00000
    170      -9.5540      1.00000
    171      -9.5447      1.00000
    172      -9.5288      1.00000
    173      -9.5230      1.00000
    174      -9.5083      1.00000
    175      -9.4763      1.00000
    176      -9.3906      1.00000
    177      -9.3719      1.00000
    178      -9.3599      1.00000
    179      -9.3298      1.00000
    180      -9.2482      1.00000
    181      -9.2287      1.00000
    182      -9.1952      1.00000
    183      -9.1840      1.00000
    184      -9.1657      1.00000
    185      -9.1348      1.00000
    186      -9.1273      1.00000
    187      -9.0732      1.00000
    188      -9.0647      1.00000
    189      -9.0346      1.00000
    190      -9.0241      1.00000
    191      -9.0162      1.00000
    192      -9.0122      1.00000
    193      -8.9539      1.00000
    194      -8.9354      1.00000
    195      -8.8563      1.00000
    196      -8.8474      1.00000
    197      -8.8233      1.00000
    198      -8.7848      1.00000
    199      -8.5639      1.00000
    200      -8.5582      1.00000
    201      -8.4145      1.00000
    202      -8.1525      1.00000
    203      -7.6736      1.00000
    204      -7.5737      1.00000
    205      -7.5557      1.00000
    206      -7.5510      1.00000
    207      -7.5441      1.00000
    208      -7.5119      1.00000
    209      -7.4185      1.00000
    210      -7.3894      1.00000
    211      -7.3584      1.00000
    212      -7.3555      1.00000
    213      -7.3461      1.00000
    214      -7.3030      1.00000
    215      -7.2957      1.00000
    216      -7.2807      1.00000
    217      -7.2754      1.00000
    218      -7.2633      1.00000
    219      -7.2615      1.00000
    220      -7.2607      1.00000
    221      -7.2506      1.00000
    222      -7.2329      1.00000
    223      -7.1931      1.00000
    224      -7.1745      1.00000
    225      -7.1724      1.00000
    226      -7.1628      1.00000
    227      -7.1510      1.00000
    228      -7.1430      1.00000
    229      -7.1418      1.00000
    230      -7.1392      1.00000
    231      -7.1351      1.00000
    232      -7.1327      1.00000
    233      -7.1284      1.00000
    234      -7.0816      1.00000
    235      -7.0435      1.00000
    236      -6.7331      1.00000
    237      -6.7179      1.00000
    238      -6.6916      1.00000
    239      -6.6722      1.00000
    240      -6.6552      1.00000
    241      -6.6532      1.00000
    242      -6.6509      1.00000
    243      -6.5495      1.00000
    244      -6.4458      1.00000
    245      -6.4139      1.00000
    246      -6.4074      1.00000
    247      -6.3616      1.00000
    248      -6.1992      1.00000
    249      -6.0396      1.00000
    250      -6.0122      1.00000
    251      -6.0050      1.00000
    252      -6.0015      1.00000
    253      -5.9874      1.00000
    254      -5.9782      1.00000
    255      -5.9708      1.00000
    256      -5.9715      1.00000
    257      -5.9650      1.00000
    258      -5.9387      1.00000
    259      -5.9318      1.00000
    260      -5.9202      1.00000
    261      -5.9152      1.00000
    262      -5.9048      1.00000
    263      -5.8958      1.00000
    264      -5.8821      1.00000
    265      -5.8657      1.00000
    266      -5.8367      1.00000
    267      -5.8148      1.00000
    268      -5.8040      1.00000
    269      -5.7944      1.00000
    270      -5.7928      1.00000
    271      -5.7899      1.00000
    272      -5.7832      1.00000
    273      -5.7721      1.00000
    274      -5.7580      1.00000
    275      -5.6833      1.00000
    276      -5.6559      1.00000
    277      -5.5502      1.00000
    278      -5.5270      1.00000
    279      -5.4584      1.00000
    280      -5.4504      1.00000
    281      -5.4483      1.00000
    282      -5.4401      1.00000
    283      -5.4287      1.00000
    284      -5.4145      1.00000
    285      -5.4119      1.00000
    286      -5.4110      1.00000
    287      -5.3963      1.00000
    288      -5.3789      1.00000
    289      -5.3691      1.00000
    290      -5.3641      1.00000
    291      -5.2995      1.00000
    292      -5.2663      1.00000
    293      -5.1673      1.00000
    294      -5.1497      1.00000
    295      -5.1445      1.00000
    296      -5.1271      1.00000
    297      -5.1099      1.00000
    298      -5.1011      1.00000
    299      -5.0891      1.00000
    300      -5.0747      1.00000
    301      -5.0495      1.00000
    302      -5.0354      1.00000
    303      -4.9437      1.00000
    304      -4.9255      1.00000
    305      -4.8969      1.00000
    306      -4.8909      1.00000
    307      -4.8884      1.00000
    308      -4.8434      1.00000
    309      -4.8250      1.00000
    310      -4.8035      1.00000
    311      -4.7931      1.00000
    312      -4.7658      1.00000
    313      -4.7490      1.00000
    314      -4.7424      1.00000
    315      -4.6437      1.00000
    316      -4.6240      1.00000
    317      -4.6234      1.00000
    318      -4.6099      1.00000
    319      -4.6077      1.00000
    320      -4.5966      1.00000
    321      -4.3303      1.00000
    322      -4.2646      1.00000
    323      -4.1210      1.00000
    324      -4.1054      1.00000
    325      -4.0679      1.00000
    326      -4.0539      1.00000
    327      -3.9340      1.00000
    328      -3.8823      1.00000
    329      -3.8804      1.00000
    330      -3.8688      1.00000
    331      -3.8704      1.00000
    332      -3.8674      1.00000
    333      -3.8690      1.00000
    334      -3.8634      1.00000
    335      -3.8614      1.00000
    336      -3.8364      1.00000
    337      -3.8278      1.00000
    338      -3.7696      1.00000
    339      -3.6348      1.00000
    340      -3.5823      1.00000
    341      -3.5210      1.00000
    342      -3.5161      1.00000
    343      -3.5176      1.00000
    344      -3.5128      1.00000
    345      -3.4810      1.00000
    346      -3.3314      1.00000
    347      -3.1900      1.00000
    348      -3.1848      1.00000
    349      -3.1789      1.00000
    350      -3.1795      1.00000
    351      -3.1755      1.00000
    352      -3.1744      1.00000
    353      -3.1741      1.00000
    354      -3.1694      1.00000
    355      -3.1455      1.00000
    356      -3.1387      1.00000
    357      -3.0986      1.00000
    358      -2.5761      0.99990
    359      -2.5692      0.99790
    360      -2.5652      0.97489
    361      -2.5637      0.95654
    362      -2.5579      0.89685
    363      -2.5456      0.17398
    364      -1.9258      0.00000
    365      -1.9069      0.00000
    366      -1.9032      0.00000
    367      -1.8995      0.00000
    368      -1.8648      0.00000
    369      -1.7223      0.00000
    370      -1.6837      0.00000
    371      -1.6736      0.00000
    372      -1.6682      0.00000
    373      -1.6334      0.00000
    374      -1.5875      0.00000
    375      -1.5818      0.00000
    376      -1.2984      0.00000
    377      -0.8139      0.00000
    378      -0.8095      0.00000
    379      -0.7970      0.00000
    380      -0.7874      0.00000
    381      -0.7583      0.00000
    382      -0.7568      0.00000
    383      -0.7336      0.00000
    384      -0.7327      0.00000
    385      -0.7183      0.00000
    386      -0.7008      0.00000
    387      -0.6717      0.00000
    388      -0.6377      0.00000
    389      -0.6070      0.00000
    390      -0.5766      0.00000
    391      -0.5640      0.00000
    392      -0.4909      0.00000
    393       0.1894      0.00000
    394       0.2102      0.00000
    395       0.2484      0.00000
    396       0.3463      0.00000
    397       0.3795      0.00000
    398       0.4789      0.00000
    399       0.5492      0.00000
    400       0.6015      0.00000
    401       1.2615      0.00000
    402       1.7114      0.00000
    403       1.8999      0.00000
    404       1.9237      0.00000
    405       1.9782      0.00000
    406       1.9981      0.00000
    407       2.0267      0.00000
    408       2.0503      0.00000
    409       2.0644      0.00000
    410       2.1426      0.00000
    411       2.1844      0.00000
    412       2.1940      0.00000
    413       2.2094      0.00000
    414       2.2344      0.00000
    415       2.2751      0.00000
    416       2.4158      0.00000
    417       2.4535      0.00000
    418       2.4578      0.00000
    419       2.4610      0.00000
    420       2.4809      0.00000
    421       2.4826      0.00000
    422       2.5158      0.00000
    423       2.5287      0.00000
    424       2.5753      0.00000
    425       2.5901      0.00000
    426       2.6228      0.00000
    427       2.6765      0.00000
    428       2.6931      0.00000
    429       2.6995      0.00000
    430       2.7076      0.00000
    431       2.7234      0.00000
    432       2.7561      0.00000
    433       2.7869      0.00000
    434       2.8036      0.00000
    435       2.8219      0.00000
    436       2.8704      0.00000
    437       2.9745      0.00000
    438       2.9772      0.00000
    439       3.0163      0.00000
    440       3.0218      0.00000
    441       3.0577      0.00000
    442       3.1134      0.00000
    443       3.2043      0.00000
    444       3.2401      0.00000
    445       3.2718      0.00000
    446       3.3022      0.00000
    447       3.3655      0.00000
    448       3.3793      0.00000
    449       3.4453      0.00000
    450       3.4816      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
 -8.632  -0.004   0.002  -0.003   0.000  -8.973  -0.004   0.002
 -0.004  -9.194  -0.038  -0.001  -0.110  -0.004  -9.510  -0.036
  0.002  -0.038  -9.002  -0.002  -0.488   0.002  -0.036  -9.325
 -0.003  -0.001  -0.002  -8.634  -0.005  -0.003  -0.001  -0.002
  0.000  -0.110  -0.488  -0.005  -8.964   0.000  -0.105  -0.465
 -8.973  -0.004   0.002  -0.003   0.000  -9.257  -0.004   0.002
 -0.004  -9.510  -0.036  -0.001  -0.105  -0.004  -9.770  -0.034
  0.002  -0.036  -9.325  -0.002  -0.465   0.002  -0.034  -9.592
 -0.003  -0.001  -0.002  -8.976  -0.005  -0.003  -0.001  -0.001
  0.000  -0.105  -0.465  -0.005  -9.290   0.000  -0.100  -0.444
  0.000  -0.013   0.019   0.001  -0.107   0.000  -0.012   0.017
  0.001  -0.022   0.032   0.002  -0.186   0.001  -0.022   0.029
 -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
 pseudopotential strength for first ion, spin component:           2
 -8.614  -0.005   0.000  -0.004  -0.000  -8.957  -0.005   0.000
 -0.005  -9.176  -0.119  -0.003   0.031  -0.005  -9.493  -0.113
  0.000  -0.119  -9.373  -0.009  -0.270   0.000  -0.113  -9.680
 -0.004  -0.003  -0.009  -8.621  -0.005  -0.003  -0.003  -0.008
 -0.000   0.031  -0.270  -0.005  -8.517  -0.000   0.030  -0.257
 -8.957  -0.005   0.000  -0.003  -0.000  -9.243  -0.005   0.000
 -0.005  -9.493  -0.113  -0.003   0.030  -0.005  -9.754  -0.107
  0.000  -0.113  -9.680  -0.008  -0.257   0.000  -0.107  -9.932
 -0.003  -0.003  -0.008  -8.962  -0.005  -0.003  -0.003  -0.008
 -0.000   0.030  -0.257  -0.005  -8.863  -0.000   0.029  -0.245
  0.000   0.014   0.086   0.002  -0.071   0.000   0.014   0.083
  0.001   0.025   0.150   0.003  -0.122   0.001   0.025   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
 total augmentation occupancy for first ion, spin component:           1
  4.295   0.011  -0.001   0.020  -0.005  -1.775  -0.010  -0.003  -0.020   0.006  -0.010   0.002  -0.176   0.004  -0.000   0.004
  0.011   5.526  -0.172   0.002  -0.156  -0.010  -3.237  -0.689  -0.011  -0.324  -0.056   0.018   0.004  -0.002   0.010  -0.000
 -0.001  -0.172   4.969   0.012  -0.031  -0.003  -0.689  -4.685  -0.039  -0.770  -1.104   0.186  -0.001   0.003   0.074   0.000
  0.020   0.002   0.012   4.310  -0.007  -0.020  -0.011  -0.039  -1.787   0.004  -0.034   0.005   0.004  -0.153   0.001  -0.000
 -0.005  -0.156  -0.031  -0.007   5.034   0.006  -0.325  -0.770   0.004  -3.783   1.872  -0.311  -0.000  -0.002  -0.120  -0.000
 -1.775  -0.010  -0.003  -0.020   0.006   1.279   0.009   0.005   0.021  -0.006   0.009  -0.002   0.184  -0.004   0.000  -0.015
 -0.010  -3.237  -0.689  -0.011  -0.325   0.009   2.821   1.266   0.017   0.643   0.062  -0.018  -0.004   0.002  -0.009   0.001
 -0.003  -0.689  -4.685  -0.039  -0.770   0.005   1.266   5.631   0.057   1.273   1.049  -0.233   0.001  -0.004  -0.101  -0.000
 -0.020  -0.011  -0.039  -1.787   0.004   0.021   0.017   0.057   1.289  -0.002   0.032  -0.007  -0.004   0.163  -0.001   0.000
  0.006  -0.324  -0.770   0.004  -3.783  -0.006   0.643   1.273  -0.002   4.112  -1.758   0.389  -0.000   0.001   0.164   0.000
 -0.010  -0.056  -1.104  -0.034   1.872   0.009   0.062   1.049   0.032  -1.758   2.516  -0.517   0.000  -0.003   0.163  -0.000
  0.002   0.018   0.186   0.005  -0.311  -0.002  -0.018  -0.233  -0.007   0.389  -0.517   0.135  -0.000   0.000  -0.018   0.000
 -0.176   0.004  -0.001   0.004  -0.000   0.184  -0.004   0.001  -0.004  -0.000   0.000  -0.000   0.500   0.006   0.001  -0.092
  0.004  -0.002   0.003  -0.153  -0.002  -0.004   0.002  -0.004   0.163   0.001  -0.003   0.000   0.006   0.509   0.004  -0.001
 -0.000   0.010   0.074   0.001  -0.120   0.000  -0.009  -0.101  -0.001   0.164   0.163  -0.018   0.001   0.004   0.116  -0.000
  0.004  -0.000   0.000  -0.000  -0.000  -0.015   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.092  -0.001  -0.000   0.020
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.001  -0.011  -0.000   0.001  -0.000  -0.001  -0.093  -0.001   0.000
  0.000  -0.000  -0.002  -0.000   0.000  -0.000   0.001   0.009   0.000  -0.011  -0.025   0.004  -0.000  -0.001  -0.016   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.057  -0.003  -0.007  -0.017  -0.002  -0.034   0.002   0.005   0.010   0.002   0.000   0.000   0.001  -0.000  -0.000   0.000
 -0.003   0.003  -0.397  -0.009   0.653   0.001   0.000   0.187   0.004  -0.294   0.104   0.011   0.000   0.000  -0.029   0.000
 -0.007  -0.397  -1.861  -0.033   1.024   0.003   0.288   1.104   0.017  -0.317   0.253   0.026   0.000   0.000  -0.068  -0.000
 -0.017  -0.009  -0.033  -0.038   0.004   0.010   0.007   0.021   0.022   0.002   0.003   0.000  -0.000  -0.001  -0.001  -0.000
 -0.002   0.653   1.024   0.004   1.976   0.001  -0.467  -0.888  -0.007  -1.149   0.155   0.017   0.000   0.000  -0.044  -0.000
 -0.034   0.001   0.003   0.010   0.001   0.010  -0.001  -0.002  -0.003  -0.001  -0.000  -0.000  -0.001   0.000   0.000   0.000
  0.002   0.000   0.288   0.007  -0.467  -0.001  -0.003  -0.132  -0.003   0.202  -0.074  -0.011  -0.000  -0.000   0.020  -0.000
  0.005   0.187   1.104   0.021  -0.888  -0.002  -0.132  -0.603  -0.010   0.323  -0.180  -0.026  -0.000  -0.000   0.049   0.000
  0.010   0.004   0.017   0.022  -0.007  -0.003  -0.003  -0.010  -0.006   0.002  -0.002  -0.000   0.000   0.001   0.001  -0.000
  0.002  -0.294  -0.317   0.002  -1.149  -0.001   0.202   0.323   0.002   0.610  -0.110  -0.016  -0.000  -0.000   0.030   0.000
  0.000   0.104   0.253   0.003   0.155  -0.000  -0.074  -0.180  -0.002  -0.110  -0.004   0.001   0.000   0.000  -0.001  -0.000
  0.000   0.011   0.026   0.000   0.017  -0.000  -0.011  -0.026  -0.000  -0.016   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   0.001   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   0.001   0.004   0.000  -0.001
 -0.000  -0.029  -0.068  -0.001  -0.044   0.000   0.020   0.049   0.001   0.030  -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   8.349   9.292
  2        0.428   0.518   8.350   9.296
  3        0.429   0.520   8.353   9.302
  4        0.427   0.517   8.351   9.295
  5        0.428   0.518   8.351   9.298
  6        0.427   0.515   8.350   9.292
  7        0.423   0.507   8.348   9.278
  8        0.423   0.507   8.348   9.278
  9        0.426   0.515   8.348   9.289
 10        0.427   0.517   8.349   9.293
 11        0.453   0.543   8.331   9.326
 12        0.386   0.519   8.124   9.029
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.635   0.049   0.000   0.684
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.684
 18        0.636   0.049   0.000   0.684
 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   0.684
 22        0.636   0.049   0.000   0.684
 23        0.636   0.049   0.000   0.684
 24        0.636   0.049   0.000   0.684
 25        0.634   0.049   0.000   0.683
 26        0.636   0.048   0.000   0.684
 27        0.636   0.049   0.000   0.684
 28        0.636   0.049   0.000   0.684
 29        0.636   0.048   0.000   0.684
 30        0.636   0.049   0.000   0.685
 31        0.634   0.049   0.000   0.683
 32        0.636   0.048   0.000   0.684
 33        0.636   0.049   0.000   0.684
 34        0.636   0.049   0.000   0.684
 35        0.636   0.048   0.000   0.684
 36        0.636   0.049   0.000   0.685
 37        0.625   0.116   0.000   0.741
 38        0.863   1.700   0.000   2.562
 39        0.862   1.699   0.000   2.562
 40        0.862   1.699   0.000   2.561
 41        0.862   1.699   0.000   2.561
 42        0.862   1.699   0.000   2.561
 43        0.862   1.699   0.000   2.561
 44        0.863   1.700   0.000   2.563
 45        0.863   1.701   0.000   2.564
 46        0.862   1.699   0.000   2.561
 47        0.862   1.699   0.000   2.561
 48        0.862   1.699   0.000   2.561
 49        0.862   1.699   0.000   2.560
 50        0.863   1.700   0.000   2.562
 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        0.863   1.700   0.000   2.563
 55        0.863   1.700   0.000   2.563
 56        0.864   1.709   0.000   2.573
 57        0.864   1.707   0.000   2.571
 58        0.862   1.698   0.000   2.560
 59        0.862   1.699   0.000   2.561
 60        0.864   1.709   0.000   2.573
 61        0.864   1.706   0.000   2.569
 62        0.865   1.783   0.000   2.648
 63        0.864   1.779   0.000   2.643
 64        0.864   1.778   0.000   2.642
 65        0.864   1.778   0.000   2.642
 66        0.864   1.779   0.000   2.643
 67        0.864   1.778   0.000   2.642
 68        0.864   1.781   0.000   2.645
 69        0.866   1.784   0.000   2.650
 70        0.864   1.778   0.000   2.643
 71        0.864   1.778   0.000   2.642
 72        0.864   1.778   0.000   2.642
 73        0.864   1.777   0.000   2.641
 74        0.865   1.783   0.000   2.648
 75        0.864   1.778   0.000   2.642
 76        0.864   1.777   0.000   2.641
 77        0.864   1.778   0.000   2.643
 78        0.864   1.780   0.000   2.644
 79        0.865   1.783   0.000   2.649
 80        0.866   1.780   0.000   2.646
 81        0.866   1.779   0.000   2.645
 82        0.864   1.777   0.000   2.641
 83        0.864   1.778   0.000   2.642
 84        0.866   1.780   0.000   2.646
 85        0.866   1.778   0.000   2.644
 86        0.875   1.760   0.000   2.635
 87        0.875   1.760   0.000   2.635
 88        0.875   1.757   0.000   2.632
 89        0.875   1.759   0.000   2.634
 90        0.875   1.759   0.000   2.634
 91        0.875   1.758   0.000   2.633
 92        0.875   1.760   0.000   2.635
 93        0.875   1.760   0.000   2.635
 94        0.875   1.758   0.000   2.633
 95        0.875   1.759   0.000   2.634
 96        0.875   1.759   0.000   2.634
 97        0.875   1.758   0.000   2.633
 98        0.877   1.761   0.000   2.638
 99        0.874   1.757   0.000   2.631
100        0.875   1.758   0.000   2.633
101        0.875   1.759   0.000   2.634
102        0.875   1.759   0.000   2.634
103        0.877   1.762   0.000   2.639
104        0.877   1.761   0.000   2.638
105        0.874   1.758   0.000   2.632
106        0.875   1.758   0.000   2.633
107        0.875   1.758   0.000   2.632
108        0.875   1.759   0.000   2.634
109        0.877   1.763   0.000   2.640
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   5.117
113        1.576   3.542   0.000   5.118
114        1.576   3.542   0.000   5.118
115        1.576   3.542   0.000   5.117
116        1.576   3.543   0.000   5.119
117        1.576   3.543   0.000   5.119
118        1.576   3.542   0.000   5.118
119        1.576   3.542   0.000   5.117
120        1.576   3.542   0.000   5.118
121        1.576   3.542   0.000   5.117
122        1.576   3.542   0.000   5.118
123        1.576   3.542   0.000   5.118
124        1.576   3.542   0.000   5.118
125        1.576   3.542   0.000   5.118
126        1.576   3.543   0.000   5.119
127        1.576   3.543   0.000   5.119
128        1.576   3.538   0.000   5.114
129        1.580   3.551   0.000   5.130
130        1.576   3.542   0.000   5.118
131        1.576   3.541   0.000   5.117
132        1.576   3.536   0.000   5.111
133        1.578   3.551   0.000   5.129
134        1.576   3.541   0.000   5.117
135        1.576   3.542   0.000   5.118
136        1.576   3.543   0.000   5.118
137        1.576   3.542   0.000   5.118
138        1.576   3.542   0.000   5.117
139        1.576   3.542   0.000   5.118
140        1.576   3.543   0.000   5.119
141        1.576   3.544   0.000   5.119
142        1.576   3.542   0.000   5.118
143        1.576   3.542   0.000   5.118
144        1.576   3.543   0.000   5.118
145        1.576   3.543   0.000   5.118
146        1.580   3.551   0.000   5.131
147        1.576   3.538   0.000   5.113
148        1.576   3.542   0.000   5.117
149        1.576   3.541   0.000   5.117
150        1.576   3.542   0.000   5.117
151        1.576   3.542   0.000   5.118
152        1.576   3.541   0.000   5.117
153        1.576   3.541   0.000   5.117
154        1.578   3.551   0.000   5.129
155        1.576   3.536   0.000   5.112
156        1.576   3.542   0.000   5.118
157        1.576   3.542   0.000   5.118
158        1.577   3.435   0.000   5.012
------------------------------------------------
tot      160.669 306.701  99.952 567.322
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.030   0.029
  2        0.001   0.000   0.033   0.033
  3        0.001   0.000   0.024   0.025
  4        0.002   0.000   0.026   0.028
  5        0.001   0.000   0.022   0.023
  6        0.002   0.000   0.024   0.026
  7        0.000   0.000   0.001   0.001
  8        0.000   0.000   0.001   0.001
  9       -0.000  -0.000   0.029   0.029
 10        0.001   0.000   0.033   0.033
 11       -0.001   0.003   0.235   0.237
 12       -0.001   0.016   1.652   1.668
 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       -0.007   0.006   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   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 58       -0.000  -0.001   0.000  -0.001
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.001   0.000   0.001
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.001
 73        0.000   0.000   0.000   0.001
 74        0.000   0.000   0.000   0.000
 75        0.000   0.001   0.000   0.001
 76       -0.000  -0.000   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.001
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80        0.001   0.003   0.000   0.003
 81        0.001   0.003   0.000   0.003
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.001   0.002   0.000   0.003
 85        0.001   0.002   0.000   0.003
 86       -0.000  -0.001   0.000  -0.001
 87       -0.000  -0.001   0.000  -0.001
 88        0.000   0.000   0.000   0.001
 89        0.000   0.000   0.000   0.001
 90       -0.000  -0.000   0.000  -0.001
 91       -0.000  -0.000   0.000  -0.001
 92       -0.000  -0.001   0.000  -0.001
 93       -0.000  -0.001   0.000  -0.001
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.001   0.000  -0.001
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.001   0.000   0.000   0.001
103        0.000  -0.000   0.000   0.000
104       -0.000  -0.001   0.000  -0.001
105        0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108        0.001   0.000   0.000   0.001
109        0.000  -0.000   0.000   0.000
110       -0.001  -0.019   0.000  -0.020
111       -0.001  -0.018   0.000  -0.019
112        0.001   0.018   0.000   0.019
113        0.001   0.018   0.000   0.019
114       -0.001  -0.018   0.000  -0.019
115       -0.001  -0.019   0.000  -0.020
116        0.001   0.018   0.000   0.019
117        0.001   0.018   0.000   0.019
118       -0.001  -0.019   0.000  -0.020
119       -0.001  -0.019   0.000  -0.020
120       -0.001  -0.020   0.000  -0.021
121       -0.001  -0.020   0.000  -0.021
122       -0.001  -0.019   0.000  -0.020
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   0.018   0.000   0.019
127        0.001   0.019   0.000   0.020
128        0.000   0.002   0.000   0.002
129        0.006   0.068   0.000   0.075
130        0.001   0.018   0.000   0.019
131        0.001   0.018   0.000   0.019
132        0.000   0.002   0.000   0.002
133        0.007   0.063   0.000   0.070
134        0.001   0.018   0.000   0.019
135        0.001   0.018   0.000   0.019
136       -0.001  -0.019   0.000  -0.020
137       -0.001  -0.018   0.000  -0.019
138       -0.001  -0.019   0.000  -0.020
139       -0.001  -0.018   0.000  -0.019
140        0.001   0.019   0.000   0.019
141        0.001   0.018   0.000   0.019
142        0.001   0.020   0.000   0.021
143        0.001   0.020   0.000   0.021
144        0.001   0.018   0.000   0.019
145        0.001   0.018   0.000   0.019
146        0.006   0.064   0.000   0.070
147        0.000   0.002   0.000   0.002
148       -0.001  -0.019   0.000  -0.020
149       -0.001  -0.019   0.000  -0.020
150       -0.001  -0.020   0.000  -0.021
151       -0.001  -0.020   0.000  -0.021
152        0.001   0.018   0.000   0.019
153        0.001   0.018   0.000   0.019
154        0.007   0.068   0.000   0.075
155        0.000   0.003   0.000   0.003
156       -0.001  -0.019   0.000  -0.020
157       -0.001  -0.018   0.000  -0.019
158        0.007   0.387   0.000   0.394
------------------------------------------------
tot        0.035   0.682   2.108   2.825
 
    FORLOC:  cpu time    0.1635: real time    0.1635
    FORNL :  cpu time    6.0161: real time    6.0196
    STRESS:  cpu time    7.3247: real time    7.3279
    FORCOR:  cpu time    0.7970: real time    0.7979
    OFIELD:  cpu time    0.0013: real time    0.0014

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

         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)   -9.41699

 E6    (eV) :    -6.4887
 E8    (eV) :    -2.9283
 % E8        : 31.10
    FORVDW:  cpu time    1.3034: real time    1.5374

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   530.61767   530.61767   530.61767
  Ewald   10645.93868 10197.11826 10870.27905   420.83337   102.50432   160.75634
  Hartree 24219.45161 23851.00195 24388.73365   339.49309    35.99074    48.53413
  E(xc)   -3281.63728 -3282.01645 -3281.47347     0.37499     0.22092     0.39262
  Local  -45029.91729-44225.12502-45427.49114  -747.92430  -130.25797  -196.42315
  n-local -1581.68204 -1581.48790 -1580.15734    -0.71421     1.18189     1.71291
  augment  2421.12160  2424.04037  2414.59229    -1.33443    -6.56545   -10.15585
  Kinetic 12077.49504 12086.52595 12085.67694    -9.68473    -2.76041    -4.59193
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.43883    -5.42029    -5.47540    -0.01496    -0.02601    -0.04272
  -------------------------------------------------------------------------------------
  Total      -4.05083    -4.74546    -4.69775     1.02882     0.28803     0.18234
  in kB      -1.44142    -1.68859    -1.67162     0.36609     0.10249     0.06488
  external pressure =       -1.60 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
 -----------------------------------------------------------------------------------------------
   0.758E+03 -.109E+01 -.110E+02   -.757E+03 0.108E+01 0.110E+02   -.108E+01 0.131E-01 0.308E-01
   -.738E+03 -.180E+01 -.657E+01   0.737E+03 0.179E+01 0.653E+01   0.105E+01 0.179E-01 0.362E-01
   -.243E+01 0.422E+03 -.605E+03   0.244E+01 -.422E+03 0.604E+03   -.109E-01 -.624E+00 0.848E+00
   -.806E+01 -.443E+03 0.617E+03   0.806E+01 0.443E+03 -.616E+03   0.291E-02 0.610E+00 -.877E+00
   0.364E+03 -.213E+03 -.605E+03   -.364E+03 0.213E+03 0.604E+03   -.546E+00 0.312E+00 0.862E+00
   -.387E+03 0.215E+03 0.616E+03   0.387E+03 -.215E+03 -.615E+03   0.540E+00 -.304E+00 -.887E+00
   0.371E+03 -.647E+03 -.264E+01   -.371E+03 0.646E+03 0.263E+01   -.578E+00 0.101E+01 0.970E-02
   -.375E+03 0.646E+03 -.307E+01   0.374E+03 -.645E+03 0.306E+01   0.585E+00 -.101E+01 0.813E-02
   0.379E+03 0.657E+03 -.119E+02   -.378E+03 -.656E+03 0.119E+02   -.534E+00 -.951E+00 0.356E-01
   -.371E+03 -.637E+03 -.662E+01   0.370E+03 0.637E+03 0.658E+01   0.543E+00 0.905E+00 0.401E-01
   0.342E+03 0.197E+03 0.566E+03   -.342E+03 -.197E+03 -.565E+03   -.472E+00 -.255E+00 -.941E+00
   -.271E+03 -.158E+03 -.436E+03   0.274E+03 0.159E+03 0.440E+03   -.216E+01 -.115E+01 -.420E+01
   0.744E+02 -.321E+02 -.344E+02   -.797E+02 0.330E+02 0.373E+02   0.524E+01 -.841E+00 -.284E+01
   -.745E+02 0.322E+02 0.341E+02   0.797E+02 -.331E+02 -.371E+02   -.517E+01 0.894E+00 0.296E+01
   -.729E+02 -.420E+02 -.198E+02   0.782E+02 0.450E+02 0.196E+02   -.522E+01 -.301E+01 0.167E+00
   0.739E+02 0.426E+02 0.189E+02   -.792E+02 -.456E+02 -.188E+02   0.522E+01 0.301E+01 -.128E+00
   -.920E+01 -.538E+01 0.868E+02   0.110E+02 0.645E+01 -.925E+02   -.185E+01 -.107E+01 0.564E+01
   0.795E+01 0.466E+01 -.860E+02   -.982E+01 -.574E+01 0.917E+02   0.187E+01 0.107E+01 -.563E+01
   0.943E+01 0.805E+02 -.345E+02   -.113E+02 -.855E+02 0.374E+02   0.190E+01 0.496E+01 -.284E+01
   -.942E+01 -.805E+02 0.342E+02   0.112E+02 0.855E+02 -.372E+02   -.181E+01 -.492E+01 0.297E+01
   0.641E+02 -.475E+02 -.341E+02   -.674E+02 0.516E+02 0.369E+02   0.337E+01 -.408E+01 -.289E+01
   -.653E+02 0.474E+02 0.340E+02   0.687E+02 -.515E+02 -.368E+02   -.337E+01 0.408E+01 0.289E+01
   0.741E+02 -.423E+02 -.197E+02   -.793E+02 0.454E+02 0.196E+02   0.522E+01 -.301E+01 0.123E+00
   -.736E+02 0.421E+02 0.185E+02   0.788E+02 -.451E+02 -.184E+02   -.522E+01 0.301E+01 -.134E+00
   -.628E+02 -.414E+02 -.343E+02   0.662E+02 0.456E+02 0.372E+02   -.341E+01 -.413E+01 -.286E+01
   0.653E+02 0.500E+02 0.335E+02   -.687E+02 -.542E+02 -.364E+02   0.334E+01 0.413E+01 0.282E+01
   -.905E+01 0.792E+02 -.341E+02   0.109E+02 -.842E+02 0.370E+02   -.185E+01 0.496E+01 -.289E+01
   0.835E+01 -.803E+02 0.340E+02   -.102E+02 0.852E+02 -.369E+02   0.184E+01 -.496E+01 0.289E+01
   -.172E+01 0.113E+02 0.883E+02   0.176E+01 -.134E+02 -.939E+02   -.372E-01 0.215E+01 0.561E+01
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 -----------------------------------------------------------------------------------------------
   -.946E+01 -.962E+01 0.336E+02   -.171E-12 -.134E-11 -.159E-11   0.946E+01 0.961E+01 -.336E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.62180     10.70170      7.56681        -0.003152      0.000013      0.002088
     10.44493     10.69842      7.55293        -0.001692     -0.000046      0.000411
     18.53724     15.36721      0.94947        -0.000098      0.000733     -0.001282
     18.54837      6.04349     14.15471         0.001320      0.001951     -0.000552
     22.58105      8.35509      0.95008         0.000070      0.000357     -0.000856
     14.51465     13.03267     14.15515         0.002142     -0.000554     -0.001587
     22.58602      3.69880      7.56391        -0.000056     -0.000151     -0.000005
     14.50899     17.70092      7.56537        -0.000745     -0.000332     -0.001409
     22.59018     17.68927      7.56905        -0.001245     -0.003330      0.001870
     14.49058      3.68556      7.55338        -0.001658     -0.001990      0.000975
     22.69535     13.09305     14.33869         0.001835      0.000740      0.004889
     14.64928      8.44743      1.23726         0.001952      0.001437      0.002172
      7.07533      9.73089      3.54490        -0.000697     -0.000296     -0.001377
     29.98229     11.65184     11.53595         0.000052      0.000309     -0.000355
     11.42962      6.59517      7.97658        -0.001491     -0.001460     -0.002314
     25.66351     14.80439      7.13224        -0.000594     -0.000013      0.001566
      6.54483      3.77497      0.02605         0.000992      0.001406      0.000934
     30.53856     17.62015     15.09611        -0.001088     -0.001453     -0.002002
     21.24472     17.30092      3.54365         0.000282      0.000106     -0.000281
     25.09538     20.12468     11.53587        -0.000527     -0.000424     -0.001481
      4.39302      5.02131      3.54818         0.000604      0.000957     -0.000214
     32.70249     16.37969     11.57930        -0.002310     -0.000384     -0.000596
      7.11773      6.59566      7.99162        -0.000229     -0.001389     -0.002051
     29.97500     14.80264      7.13742        -0.001002      0.000589      0.001586
     14.14435      4.97312      3.55991        -0.000356      0.000380      0.004326
     22.96035     16.37547     11.59275         0.000171     -0.001706      0.000375
      6.54813      1.28750      3.54767         0.000442      0.001953     -0.000571
     30.54837     20.11365     11.57872        -0.000868     -0.001829     -0.000862
      9.25912      8.48889      0.03771         0.000449     -0.001676      0.000427
     27.86788     12.88799     15.08384         0.001131      0.001768      0.001017
     11.38889      9.75252      3.55966        -0.001339     -0.001237      0.002519
     25.66800     11.67896     11.58558        -0.000539      0.000815      0.000134
      9.27223      2.86178      7.99114        -0.000601      0.000019     -0.001893
     27.82076     18.53744      7.13796        -0.000753     -0.000676      0.001248
     11.98413      3.76496      0.03786        -0.000488      0.001380      0.000831
     25.10913     17.68144     15.08734         0.001638      0.000849      0.000689
     16.27634      9.47653      2.66095        -0.003046      0.006127     -0.024815
      9.23517     10.22575      5.12930         0.000658      0.000876     -0.001517
     27.81460     11.17946      9.99185         0.000266      0.002258      0.000297
      9.27042      8.24280      7.91701        -0.000254     -0.000813     -0.001345
     27.81428     13.15664      7.20141        -0.000309      0.000113      0.002296
      7.55195      1.46760      1.03037         0.002265      0.001526      0.000983
     29.53496     19.93365     14.08727        -0.001471     -0.002595     -0.001662
     10.97193      1.45392      1.03531         0.001150      0.001656      0.001504
     26.11228     19.96573     14.06069        -0.002853     -0.001233      0.000604
      5.05043      5.80174      1.03038         0.001469      0.000883      0.001183
     32.03889     15.59203     14.08818        -0.002607      0.000075     -0.001308
      6.76753      3.90504      7.92297         0.000713     -0.000035     -0.003383
     30.32635     17.49400      7.20863        -0.001926     -0.000920      0.000841
     13.47471      2.87261      5.12993         0.001767     -0.000405     -0.001517
     23.60155     18.48313      9.99435         0.000585     -0.000644     -0.000233
      5.05267      2.91295      5.12550         0.001168      0.000406      0.000356
     32.04493     18.48849     10.00327        -0.002534     -0.001275     -0.000930
      6.75120      8.76979      1.03610         0.002644     -0.000092      0.000801
     30.35161     12.61257     14.06036        -0.003094     -0.001633      0.001374
     11.77996      8.80342      1.10454         0.003473     -0.002611      0.000231
     25.38433     12.64636     14.15300        -0.001161      0.001573      0.003390
     11.77641      3.90063      7.91706        -0.001532      0.000858     -0.000847
     25.31320     17.49141      7.20268        -0.000158     -0.001149      0.003473
     13.51997      5.78923      1.10838         0.000017      0.004756     -0.000238
     23.65969     15.65064     14.16481        -0.000887     -0.003184      0.003247
      9.23083      9.81672      3.69600        -0.005746     -0.003128     -0.000321
     27.82454     11.59143     11.42513        -0.001780      0.000444      0.003917
      9.27330      6.75113      8.00685         0.000750     -0.001739     -0.002078
     27.81869     14.64787      7.11299        -0.000932      0.002684      0.002094
      6.61824      2.41745      1.70587        -0.000421      0.003452      0.000771
     30.47142     18.98128     13.41801         0.000598     -0.002466     -0.002148
     11.90701      2.39550      1.71159         0.000483     -0.000010      0.001303
     25.17761     19.01849     13.39175         0.000649      0.001129     -0.005930
      5.40614      4.51774      1.70595         0.001041      0.001087      0.000191
     31.68346     16.87978     13.41850        -0.000564     -0.002655     -0.000764
      8.05976      4.65063      8.01181         0.000720      0.000193     -0.002183
     29.03331     16.74819      7.11758         0.000153      0.001102      0.001361
     13.11878      3.07312      3.69638        -0.003619     -0.001673      0.002978
     23.96320     18.28643     11.42829        -0.002020     -0.002523      0.001198
      5.40848      3.11856      3.68817        -0.000109      0.001515     -0.001231
     31.68812     18.28280     11.43955        -0.000619     -0.001992     -0.000557
      8.03562      9.10736      1.71190        -0.000882     -0.001198     -0.001491
     29.06330     12.27791     13.39034         0.001459      0.001208     -0.004673
     10.45618      9.11851      1.72386        -0.000686     -0.002697      0.001876
     26.63844     12.29227     13.41813         0.004886      0.002407      0.001289
     10.48607      4.64992      8.00660         0.000460     -0.002750     -0.002054
     26.60666     16.74860      7.11369         0.000796     -0.000475      0.000754
     13.12848      4.48441      1.72459        -0.001705     -0.000161      0.004308
     23.97746     16.91201     13.42448         0.004278      0.001101      0.001001
      8.02233      9.57774      3.03098        -0.001983     -0.000689     -0.000520
     29.04798     11.81420     12.06989         0.000531      0.002711      0.002349
     10.48723      6.05113      8.00516        -0.002002     -0.000968     -0.001854
     26.60595     15.34820      7.11038         0.000360      0.001092      0.004376
      6.21229      3.58311      1.04440         0.001534      0.004013      0.001671
     30.87478     17.81377     14.07921        -0.002122     -0.003882     -0.001756
     12.30686      2.14727      3.03069        -0.001203     -0.000891      0.001104
     24.76837     19.23539     12.07121         0.000679     -0.002544     -0.000034
      5.00153      4.28471      3.02690         0.002822      0.002636     -0.002261
     32.09269     17.11573     12.09983        -0.002038     -0.003010     -0.001932
      8.05995      6.05129      8.01286        -0.001499     -0.003807     -0.003319
     29.03282     15.34715      7.11391        -0.001912     -0.000238      0.001541
     13.53192      4.23763      3.04190         0.000089     -0.003133      0.002503
     23.56570     17.12230     12.10355         0.004023      0.000992     -0.000214
      6.21450      2.18304      3.02673         0.001778      0.002878     -0.000177
     30.88039     19.21743     12.09939        -0.002120     -0.003679     -0.002327
      9.25287      8.87746      1.05456        -0.001917      0.000439      0.004223
     27.86031     12.51050     14.06359         0.000345     -0.001845     -0.001413
     10.44561      9.59095      3.04134        -0.001591      0.000888      0.000465
     26.61667     11.82989     12.09778         0.003036      0.002665      0.000532
      9.27268      3.94994      8.01258        -0.003365     -0.001348     -0.003140
     27.82012     17.44924      7.11423        -0.002197     -0.000173      0.003051
     12.31742      3.56438      1.05456         0.001806      0.001305      0.006769
     24.77755     17.86207     14.06722        -0.001832     -0.000718     -0.002058
     26.63733     10.37036      5.70284        -0.005494     -0.001800      0.000525
     10.41265     11.03265      9.41855        -0.003743     -0.000215      0.002830
     26.67164     12.57742      7.25909        -0.001765      0.002999      0.005737
     10.41034      8.82639      7.85974        -0.005121     -0.002844     -0.001705
     19.86905     14.28265      0.14242        -0.003008     -0.001843     -0.002729
     17.21446      7.12140     14.97485         0.004030      0.005043     -0.000937
     19.86663     16.48078      1.70568         0.001914     -0.001945      0.000577
     17.21698      4.93672     13.38881         0.002588      0.005423     -0.006094
     22.89022      6.63988      1.70160         0.001617      0.007548      0.000846
     14.19786     14.75548     13.41354         0.001099     -0.005107     -0.005019
     24.23319      4.60214      7.86909        -0.003548     -0.003095     -0.002756
     12.86092     16.79718      7.26244        -0.000787      0.001200     -0.002673
     14.17091      3.79252      5.68995        -0.002052     -0.004986      0.007196
     22.90338     17.56524      9.43384        -0.001906     -0.006855      0.005977
     22.31792      3.49744      9.43641        -0.000265     -0.001900     -0.002934
     14.77924     17.90388      5.69271        -0.002280      0.000360     -0.003243
     20.99839      7.73448      0.11824         0.006867      0.002000      0.003239
     16.10418     13.64921     14.97806         0.000698     -0.001017     -0.005256
     24.27054     12.48453     13.52348        -0.001011     -0.001764      0.003688
     12.80699      9.01424      1.80973        -0.001324     -0.001584      0.005461
     16.09626      2.72050      7.24861        -0.002463     -0.000771      0.006257
     20.98874     18.67120      7.87118        -0.004253     -0.003167      0.001568
     22.36889     11.38671     15.04665         0.003816      0.002052      0.010304
     14.84350     10.17850      0.20536         0.004834      0.002990      0.001176
     26.66867      8.82471      7.86995        -0.000470     -0.004335      0.001305
     10.41348     12.57093      7.24833        -0.004145      0.000957      0.004602
     26.67051     11.03562      9.43088        -0.002727      0.000204      0.006092
     10.37982     10.36753      5.68991        -0.007809      0.000730      0.002326
     19.88020      4.90715     13.41256         0.000181     -0.000670     -0.002897
     17.20807     16.49237      1.70166         0.003667      0.002626     -0.000178
     19.87708      7.10968     14.97769         0.002624      0.000690     -0.001421
     17.20822     14.30950      0.11831         0.002514      0.005517     -0.000079
     22.89711      3.82871      5.69167        -0.001052      0.003259     -0.001886
     14.20011     17.57216      9.43772        -0.002119     -0.003965     -0.003684
     24.21269      8.94774      1.70709        -0.004154      0.002407     -0.001392
     12.88852     12.43493     13.38850         0.008534     -0.001326     -0.003849
     14.21599      6.56912      1.81725        -0.001214      0.000575      0.012082
     22.96196     14.76673     13.53543         0.001779     -0.000573      0.004581
     22.30831     10.05241      0.14315        -0.001450     -0.004656     -0.000719
     14.78155     11.33723     14.97495         0.003903      0.004321     -0.004297
     20.98041      2.72281      7.26031        -0.001163      0.001667     -0.000203
     16.11402     18.67627      7.87149        -0.003168     -0.003966     -0.005377
     24.23969     16.79244      7.26183        -0.000059     -0.002491      0.005878
     12.85244      4.59492      7.85914        -0.002728     -0.005476     -0.000159
     16.22993      7.75355      0.19375         0.004639      0.004404      0.000319
     21.05378     13.66250     15.04353         0.000370     -0.002540      0.007416
     22.30990     17.86621      5.70447        -0.002730     -0.005891      0.004079
     14.76470      3.49081      9.41997        -0.004405     -0.004263      0.001936
     15.49512      8.91066      2.82126         0.048429      0.035182     -0.044847
 -----------------------------------------------------------------------------------
    total drift:                               -0.001323     -0.000979     -0.011952


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1149.59537699 eV

  energy  without entropy=    -1149.59117373  energy(sigma->0) =    -1149.59327536
 


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


    POTLOK:  cpu time    0.7951: real time    0.7963


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


 stress matrix after NEB project (eV)
     -4.05083      1.02882      0.18234
      1.02882     -4.74546      0.28803
      0.18234      0.28803     -4.69775
  FORCES: max atom, RMS     0.074796    0.007717
  FORCE total and by dimension    0.096995    0.048429
  Stress total and by dimension    7.959072    4.745459
 writing wavefunctions
     LOOP+:  cpu time 1495.0361: real time 1496.2116
    4ORBIT:  cpu time    0.0000: real time    0.0001
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.427   0.516   8.349   9.292
  2        0.428   0.518   8.350   9.296
  3        0.429   0.520   8.353   9.302
  4        0.427   0.517   8.351   9.295
  5        0.428   0.518   8.351   9.298
  6        0.427   0.515   8.350   9.292
  7        0.423   0.507   8.348   9.278
  8        0.423   0.507   8.348   9.278
  9        0.426   0.515   8.348   9.289
 10        0.427   0.517   8.349   9.293
 11        0.453   0.543   8.331   9.326
 12        0.386   0.519   8.124   9.029
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.635   0.049   0.000   0.684
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.684
 18        0.636   0.049   0.000   0.684
 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   0.684
 22        0.636   0.049   0.000   0.684
 23        0.636   0.049   0.000   0.684
 24        0.636   0.049   0.000   0.684
 25        0.634   0.049   0.000   0.683
 26        0.636   0.048   0.000   0.684
 27        0.636   0.049   0.000   0.684
 28        0.636   0.049   0.000   0.684
 29        0.636   0.048   0.000   0.684
 30        0.636   0.049   0.000   0.685
 31        0.634   0.049   0.000   0.683
 32        0.636   0.048   0.000   0.684
 33        0.636   0.049   0.000   0.684
 34        0.636   0.049   0.000   0.684
 35        0.636   0.048   0.000   0.684
 36        0.636   0.049   0.000   0.685
 37        0.625   0.116   0.000   0.741
 38        0.863   1.700   0.000   2.562
 39        0.862   1.699   0.000   2.562
 40        0.862   1.699   0.000   2.561
 41        0.862   1.699   0.000   2.561
 42        0.862   1.699   0.000   2.561
 43        0.862   1.699   0.000   2.561
 44        0.863   1.700   0.000   2.563
 45        0.863   1.701   0.000   2.564
 46        0.862   1.699   0.000   2.561
 47        0.862   1.699   0.000   2.561
 48        0.862   1.699   0.000   2.561
 49        0.862   1.699   0.000   2.560
 50        0.863   1.700   0.000   2.562
 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        0.863   1.700   0.000   2.563
 55        0.863   1.700   0.000   2.563
 56        0.864   1.709   0.000   2.573
 57        0.864   1.707   0.000   2.571
 58        0.862   1.698   0.000   2.560
 59        0.862   1.699   0.000   2.561
 60        0.864   1.709   0.000   2.573
 61        0.864   1.706   0.000   2.569
 62        0.865   1.783   0.000   2.648
 63        0.864   1.779   0.000   2.643
 64        0.864   1.778   0.000   2.642
 65        0.864   1.778   0.000   2.642
 66        0.864   1.779   0.000   2.643
 67        0.864   1.778   0.000   2.642
 68        0.864   1.781   0.000   2.645
 69        0.866   1.784   0.000   2.650
 70        0.864   1.778   0.000   2.643
 71        0.864   1.778   0.000   2.642
 72        0.864   1.778   0.000   2.642
 73        0.864   1.777   0.000   2.641
 74        0.865   1.783   0.000   2.648
 75        0.864   1.778   0.000   2.642
 76        0.864   1.777   0.000   2.641
 77        0.864   1.778   0.000   2.643
 78        0.864   1.780   0.000   2.644
 79        0.865   1.783   0.000   2.649
 80        0.866   1.780   0.000   2.646
 81        0.866   1.779   0.000   2.645
 82        0.864   1.777   0.000   2.641
 83        0.864   1.778   0.000   2.642
 84        0.866   1.780   0.000   2.646
 85        0.866   1.778   0.000   2.644
 86        0.875   1.760   0.000   2.635
 87        0.875   1.760   0.000   2.635
 88        0.875   1.757   0.000   2.632
 89        0.875   1.759   0.000   2.634
 90        0.875   1.759   0.000   2.634
 91        0.875   1.758   0.000   2.633
 92        0.875   1.760   0.000   2.635
 93        0.875   1.760   0.000   2.635
 94        0.875   1.758   0.000   2.633
 95        0.875   1.759   0.000   2.634
 96        0.875   1.759   0.000   2.634
 97        0.875   1.758   0.000   2.633
 98        0.877   1.761   0.000   2.638
 99        0.874   1.757   0.000   2.631
100        0.875   1.758   0.000   2.633
101        0.875   1.759   0.000   2.634
102        0.875   1.759   0.000   2.634
103        0.877   1.762   0.000   2.639
104        0.877   1.761   0.000   2.638
105        0.874   1.758   0.000   2.632
106        0.875   1.758   0.000   2.633
107        0.875   1.758   0.000   2.632
108        0.875   1.759   0.000   2.634
109        0.877   1.763   0.000   2.640
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   5.117
113        1.576   3.542   0.000   5.118
114        1.576   3.542   0.000   5.118
115        1.576   3.542   0.000   5.117
116        1.576   3.543   0.000   5.119
117        1.576   3.543   0.000   5.119
118        1.576   3.542   0.000   5.118
119        1.576   3.542   0.000   5.117
120        1.576   3.542   0.000   5.118
121        1.576   3.542   0.000   5.117
122        1.576   3.542   0.000   5.118
123        1.576   3.542   0.000   5.118
124        1.576   3.542   0.000   5.118
125        1.576   3.542   0.000   5.118
126        1.576   3.543   0.000   5.119
127        1.576   3.543   0.000   5.119
128        1.576   3.538   0.000   5.114
129        1.580   3.551   0.000   5.130
130        1.576   3.542   0.000   5.118
131        1.576   3.541   0.000   5.117
132        1.576   3.536   0.000   5.111
133        1.578   3.551   0.000   5.129
134        1.576   3.541   0.000   5.117
135        1.576   3.542   0.000   5.118
136        1.576   3.543   0.000   5.118
137        1.576   3.542   0.000   5.118
138        1.576   3.542   0.000   5.117
139        1.576   3.542   0.000   5.118
140        1.576   3.543   0.000   5.119
141        1.576   3.544   0.000   5.119
142        1.576   3.542   0.000   5.118
143        1.576   3.542   0.000   5.118
144        1.576   3.543   0.000   5.118
145        1.576   3.543   0.000   5.118
146        1.580   3.551   0.000   5.131
147        1.576   3.538   0.000   5.113
148        1.576   3.542   0.000   5.117
149        1.576   3.541   0.000   5.117
150        1.576   3.542   0.000   5.117
151        1.576   3.542   0.000   5.118
152        1.576   3.541   0.000   5.117
153        1.576   3.541   0.000   5.117
154        1.578   3.551   0.000   5.129
155        1.576   3.536   0.000   5.112
156        1.576   3.542   0.000   5.118
157        1.576   3.542   0.000   5.118
158        1.577   3.435   0.000   5.012
------------------------------------------------
tot      160.669 306.701  99.952 567.322
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.030   0.029
  2        0.001   0.000   0.033   0.033
  3        0.001   0.000   0.024   0.025
  4        0.002   0.000   0.026   0.028
  5        0.001   0.000   0.022   0.023
  6        0.002   0.000   0.024   0.026
  7        0.000   0.000   0.001   0.001
  8        0.000   0.000   0.001   0.001
  9       -0.000  -0.000   0.029   0.029
 10        0.001   0.000   0.033   0.033
 11       -0.001   0.003   0.235   0.237
 12       -0.001   0.016   1.652   1.668
 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       -0.007   0.006   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   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 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  -0.001   0.000  -0.001
 58       -0.000  -0.001   0.000  -0.001
 59       -0.000  -0.001   0.000  -0.001
 60       -0.000  -0.001   0.000  -0.001
 61       -0.000  -0.001   0.000  -0.001
 62        0.000   0.000   0.000   0.000
 63        0.000   0.001   0.000   0.001
 64       -0.000  -0.000   0.000  -0.000
 65       -0.000  -0.000   0.000  -0.000
 66        0.000   0.000   0.000   0.000
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70        0.000   0.000   0.000   0.000
 71        0.000   0.000   0.000   0.000
 72        0.000   0.000   0.000   0.001
 73        0.000   0.000   0.000   0.001
 74        0.000   0.000   0.000   0.000
 75        0.000   0.001   0.000   0.001
 76       -0.000  -0.000   0.000  -0.001
 77       -0.000  -0.000   0.000  -0.001
 78        0.000   0.000   0.000   0.000
 79       -0.000  -0.000   0.000  -0.000
 80        0.001   0.003   0.000   0.003
 81        0.001   0.003   0.000   0.003
 82       -0.000  -0.000   0.000  -0.000
 83       -0.000  -0.000   0.000  -0.000
 84        0.001   0.002   0.000   0.003
 85        0.001   0.002   0.000   0.003
 86       -0.000  -0.001   0.000  -0.001
 87       -0.000  -0.001   0.000  -0.001
 88        0.000   0.000   0.000   0.001
 89        0.000   0.000   0.000   0.001
 90       -0.000  -0.000   0.000  -0.001
 91       -0.000  -0.000   0.000  -0.001
 92       -0.000  -0.001   0.000  -0.001
 93       -0.000  -0.001   0.000  -0.001
 94        0.000   0.000   0.000   0.000
 95        0.000   0.000   0.000   0.000
 96       -0.000  -0.000   0.000  -0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.001   0.000  -0.001
 99        0.000  -0.000   0.000  -0.000
100        0.000   0.000   0.000   0.000
101        0.000   0.000   0.000   0.000
102        0.001   0.000   0.000   0.001
103        0.000  -0.000   0.000   0.000
104       -0.000  -0.001   0.000  -0.001
105        0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108        0.001   0.000   0.000   0.001
109        0.000  -0.000   0.000   0.000
110       -0.001  -0.019   0.000  -0.020
111       -0.001  -0.018   0.000  -0.019
112        0.001   0.018   0.000   0.019
113        0.001   0.018   0.000   0.019
114       -0.001  -0.018   0.000  -0.019
115       -0.001  -0.019   0.000  -0.020
116        0.001   0.018   0.000   0.019
117        0.001   0.018   0.000   0.019
118       -0.001  -0.019   0.000  -0.020
119       -0.001  -0.019   0.000  -0.020
120       -0.001  -0.020   0.000  -0.021
121       -0.001  -0.020   0.000  -0.021
122       -0.001  -0.019   0.000  -0.020
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   0.018   0.000   0.019
127        0.001   0.019   0.000   0.020
128        0.000   0.002   0.000   0.002
129        0.006   0.068   0.000   0.075
130        0.001   0.018   0.000   0.019
131        0.001   0.018   0.000   0.019
132        0.000   0.002   0.000   0.002
133        0.007   0.063   0.000   0.070
134        0.001   0.018   0.000   0.019
135        0.001   0.018   0.000   0.019
136       -0.001  -0.019   0.000  -0.020
137       -0.001  -0.018   0.000  -0.019
138       -0.001  -0.019   0.000  -0.020
139       -0.001  -0.018   0.000  -0.019
140        0.001   0.019   0.000   0.019
141        0.001   0.018   0.000   0.019
142        0.001   0.020   0.000   0.021
143        0.001   0.020   0.000   0.021
144        0.001   0.018   0.000   0.019
145        0.001   0.018   0.000   0.019
146        0.006   0.064   0.000   0.070
147        0.000   0.002   0.000   0.002
148       -0.001  -0.019   0.000  -0.020
149       -0.001  -0.019   0.000  -0.020
150       -0.001  -0.020   0.000  -0.021
151       -0.001  -0.020   0.000  -0.021
152        0.001   0.018   0.000   0.019
153        0.001   0.018   0.000   0.019
154        0.007   0.068   0.000   0.075
155        0.000   0.003   0.000   0.003
156       -0.001  -0.019   0.000  -0.020
157       -0.001  -0.018   0.000  -0.019
158        0.007   0.387   0.000   0.394
------------------------------------------------
tot        0.035   0.682   2.108   2.825
 

 total amount of memory used by VASP on root node   133909. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      18810. 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):     1615.470
                            User time (sec):     1608.930
                          System time (sec):        6.540
                         Elapsed time (sec):     1619.773
  
                   Maximum memory used (kb):      418320.
                   Average memory used (kb):           0.
  
                          Minor page faults:       407406
                          Major page faults:            8
                 Voluntary context switches:        26581
