 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.05.31  21:31:14
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    6 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     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 Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (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: Zn  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: Zn  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 


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


 ion  position               nearest neighbor table
   1  0.932  0.500  0.500- 109 2.02 135 2.02 133 2.02 111 2.02   2 2.57
   2  0.068  0.499  0.500- 134 2.02 110 2.02 136 2.02 112 2.02   1 2.57
   3  0.500  0.932  0.067- 138 2.02 115 2.02 140 2.02 113 2.02   4 2.57
   4  0.500  0.068  0.932- 116 2.02 139 2.02 137 2.02 114 2.02   3 2.57
   5  0.932  0.500  0.068- 143 2.02 125 2.02 117 2.02 147 2.02   6 2.57
   6  0.068  0.500  0.933- 118 2.02 144 2.02 126 2.02 148 2.02   5 2.57
   7  0.914  0.086  0.500- 157 1.93 123 2.08 141 2.08 149 2.08 119 2.08   8 2.77
   8  0.061  0.939  0.500- 124 2.01 142 2.01 150 2.01 120 2.01   7 2.77
   9  0.500  0.932  0.500- 130 2.02 155 2.02 122 2.02 151 2.02  10 2.57
  10  0.500  0.068  0.500- 156 2.02 121 2.02 129 2.02 152 2.02   9 2.57
  11  0.500  0.500  0.932- 127 2.02 131 2.02 146 2.02 154 2.02  12 2.57
  12  0.500  0.500  0.068- 145 2.02 153 2.02 128 2.02 132 2.02  11 2.57
  13  0.005  0.530  0.233-  85 1.09
  14  0.995  0.470  0.767-  86 1.09
  15  0.233  0.233  0.530-  87 1.09
  16  0.767  0.767  0.470-  88 1.09
  17  0.233  0.233  0.005-  89 1.09
  18  0.767  0.767  0.995-  90 1.09
  19  0.530  0.005  0.233-  91 1.09
  20  0.470  0.995  0.767-  92 1.09
  21  0.005  0.231  0.234-  93 1.09
  22  0.996  0.766  0.768-  94 1.09
  23  0.005  0.231  0.530-  95 1.09
  24  0.996  0.766  0.470-  96 1.09
  25  0.530  0.233  0.233-  97 1.09
  26  0.470  0.767  0.767-  98 1.09
  27  0.234  0.004  0.232-  99 1.09
  28  0.769  0.995  0.767- 100 1.09
  29  0.233  0.530  0.005- 101 1.09
  30  0.767  0.470  0.995- 102 1.09
  31  0.233  0.530  0.233- 103 1.09
  32  0.767  0.470  0.767- 104 1.09
  33  0.234  0.004  0.530- 105 1.09
  34  0.769  0.995  0.470- 106 1.09
  35  0.530  0.233  0.005- 107 1.09
  36  0.470  0.767  0.995- 108 1.09
  37  0.070  0.525  0.335- 109 1.28 136 1.28  61 1.50
  38  0.930  0.475  0.665- 135 1.28 110 1.28  62 1.50
  39  0.070  0.334  0.525- 133 1.28 112 1.28  63 1.50
  40  0.930  0.665  0.475- 134 1.28 111 1.28  64 1.50
  41  0.335  0.070  0.070- 138 1.28 114 1.28  65 1.50
  42  0.666  0.930  0.929- 137 1.28 113 1.28  66 1.50
  43  0.525  0.070  0.070- 139 1.28 115 1.28  67 1.50
  44  0.475  0.930  0.930- 116 1.28 140 1.28  68 1.50
  45  0.070  0.334  0.071- 117 1.28 148 1.28  69 1.50
  46  0.930  0.665  0.930- 118 1.28 147 1.28  70 1.50
  47  0.071  0.069  0.525- 119 1.27 150 1.28  71 1.50
  48  0.931  0.929  0.475- 149 1.27 120 1.28  72 1.50
  49  0.525  0.070  0.335- 121 1.28 155 1.28  73 1.50
  50  0.475  0.930  0.665- 156 1.28 122 1.28  74 1.50
  51  0.071  0.069  0.336- 141 1.27 124 1.28  75 1.50
  52  0.931  0.929  0.664- 123 1.27 142 1.28  76 1.50
  53  0.070  0.525  0.070- 143 1.28 126 1.28  77 1.50
  54  0.930  0.475  0.930- 125 1.28 144 1.28  78 1.50
  55  0.335  0.525  0.070- 154 1.28 128 1.28  79 1.50
  56  0.665  0.475  0.930- 153 1.28 127 1.28  80 1.50
  57  0.335  0.070  0.525- 130 1.28 152 1.28  81 1.50
  58  0.666  0.930  0.475- 129 1.28 151 1.28  82 1.50
  59  0.525  0.335  0.070- 131 1.28 145 1.28  83 1.50
  60  0.475  0.665  0.930- 146 1.28 132 1.28  84 1.50
  61  0.114  0.531  0.242-  85 1.40 103 1.40  37 1.50
  62  0.886  0.469  0.758-  86 1.40 104 1.40  38 1.50
  63  0.114  0.241  0.531-  87 1.40  95 1.40  39 1.50
  64  0.887  0.758  0.469-  88 1.40  96 1.40  40 1.50
  65  0.242  0.113  0.113-  89 1.40  99 1.40  41 1.50
  66  0.759  0.886  0.886-  90 1.40 100 1.40  42 1.50
  67  0.531  0.114  0.114-  91 1.40 107 1.40  43 1.50
  68  0.469  0.886  0.886-  92 1.40 108 1.40  44 1.50
  69  0.114  0.241  0.114-  89 1.40  93 1.40  45 1.50
  70  0.887  0.758  0.887-  90 1.40  94 1.40  46 1.50
  71  0.114  0.113  0.531- 105 1.40  95 1.40  47 1.50
  72  0.887  0.886  0.469-  96 1.40 106 1.40  48 1.50
  73  0.531  0.114  0.242-  91 1.40  97 1.40  49 1.50
  74  0.469  0.886  0.758-  92 1.40  98 1.40  50 1.50
  75  0.114  0.113  0.242-  99 1.40  93 1.40  51 1.50
  76  0.887  0.886  0.758-  94 1.40 100 1.40  52 1.50
  77  0.114  0.531  0.114-  85 1.40 101 1.40  53 1.50
  78  0.886  0.469  0.886-  86 1.40 102 1.40  54 1.50
  79  0.242  0.531  0.114- 101 1.40 103 1.40  55 1.50
  80  0.758  0.469  0.886- 102 1.40 104 1.40  56 1.50
  81  0.242  0.113  0.531-  87 1.40 105 1.40  57 1.50
  82  0.759  0.886  0.469-  88 1.40 106 1.40  58 1.50
  83  0.531  0.242  0.114- 107 1.40  97 1.40  59 1.50
  84  0.469  0.758  0.886- 108 1.40  98 1.40  60 1.50
  85  0.071  0.531  0.199-  13 1.09  61 1.40  77 1.40
  86  0.929  0.469  0.801-  14 1.09  78 1.40  62 1.40
  87  0.199  0.199  0.531-  15 1.09  81 1.40  63 1.40
  88  0.801  0.801  0.469-  16 1.09  64 1.40  82 1.40
  89  0.199  0.199  0.071-  17 1.09  65 1.40  69 1.40
  90  0.801  0.801  0.929-  18 1.09  70 1.40  66 1.40
  91  0.531  0.071  0.199-  19 1.09  73 1.40  67 1.40
  92  0.469  0.929  0.801-  20 1.09  68 1.40  74 1.40
  93  0.071  0.198  0.199-  21 1.09  69 1.40  75 1.40
  94  0.930  0.800  0.801-  22 1.09  76 1.40  70 1.40
  95  0.071  0.198  0.531-  23 1.09  63 1.40  71 1.40
  96  0.930  0.800  0.469-  24 1.09  72 1.40  64 1.40
  97  0.531  0.199  0.199-  25 1.09  83 1.40  73 1.40
  98  0.469  0.801  0.801-  26 1.09  84 1.40  74 1.40
  99  0.200  0.070  0.199-  27 1.09  75 1.40  65 1.40
 100  0.802  0.929  0.801-  28 1.09  66 1.40  76 1.40
 101  0.199  0.531  0.071-  29 1.09  79 1.40  77 1.40
 102  0.801  0.469  0.929-  30 1.09  80 1.40  78 1.40
 103  0.199  0.531  0.199-  31 1.09  79 1.40  61 1.40
 104  0.801  0.469  0.801-  32 1.09  80 1.40  62 1.40
 105  0.200  0.070  0.531-  33 1.09  71 1.40  81 1.40
 106  0.802  0.929  0.469-  34 1.09  82 1.40  72 1.40
 107  0.531  0.199  0.071-  35 1.09  83 1.40  67 1.40
 108  0.469  0.801  0.929-  36 1.09  84 1.40  68 1.40
 109  0.993  0.521  0.372-  37 1.28   1 2.02
 110  0.007  0.478  0.629-  38 1.28   2 2.02
 111  0.886  0.628  0.479-  40 1.28   1 2.02
 112  0.114  0.371  0.521-  39 1.28   2 2.02
 113  0.629  0.886  0.006-  42 1.28   3 2.02
 114  0.372  0.114  0.993-  41 1.28   4 2.02
 115  0.522  0.993  0.114-  43 1.28   3 2.02
 116  0.479  0.007  0.886-  44 1.28   4 2.02
 117  0.993  0.371  0.114-  45 1.28   5 2.02
 118  0.007  0.628  0.887-  46 1.28   6 2.02
 119  0.995  0.112  0.521-  47 1.27   7 2.08
 120  0.008  0.885  0.479-  48 1.28   8 2.01
 121  0.522  0.114  0.372-  49 1.28  10 2.02
 122  0.479  0.886  0.628-  50 1.28   9 2.02
 123  0.887  0.006  0.628-  52 1.27   7 2.08
 124  0.115  0.992  0.372-  51 1.28   8 2.01
 125  0.886  0.478  0.007-  54 1.28   5 2.02
 126  0.114  0.521  0.993-  53 1.28   6 2.02
 127  0.629  0.479  0.886-  56 1.28  11 2.02
 128  0.371  0.521  0.114-  55 1.28  12 2.02
 129  0.629  0.007  0.479-  58 1.28  10 2.02
 130  0.372  0.993  0.521-  57 1.28   9 2.02
 131  0.521  0.371  0.993-  59 1.28  11 2.02
 132  0.479  0.629  0.007-  60 1.28  12 2.02
 133  0.993  0.371  0.521-  39 1.28   1 2.02
 134  0.007  0.628  0.479-  40 1.28   2 2.02
 135  0.886  0.478  0.628-  38 1.28   1 2.02
 136  0.114  0.521  0.372-  37 1.28   2 2.02
 137  0.629  0.007  0.886-  42 1.28   4 2.02
 138  0.372  0.993  0.113-  41 1.28   3 2.02
 139  0.522  0.114  0.993-  43 1.28   4 2.02
 140  0.479  0.886  0.007-  44 1.28   3 2.02
 141  0.994  0.113  0.372-  51 1.27   7 2.08
 142  0.008  0.886  0.628-  52 1.28   8 2.01
 143  0.993  0.521  0.114-  53 1.28   5 2.02
 144  0.007  0.478  0.886-  54 1.28   6 2.02
 145  0.521  0.371  0.114-  59 1.28  12 2.02
 146  0.479  0.629  0.886-  60 1.28  11 2.02
 147  0.886  0.628  0.007-  46 1.28   5 2.02
 148  0.114  0.371  0.994-  45 1.28   6 2.02
 149  0.888  0.005  0.479-  48 1.27   7 2.08
 150  0.115  0.992  0.521-  47 1.28   8 2.01
 151  0.629  0.886  0.479-  58 1.28   9 2.02
 152  0.372  0.114  0.521-  57 1.28  10 2.02
 153  0.629  0.479  0.007-  56 1.28  12 2.02
 154  0.371  0.521  0.993-  55 1.28  11 2.02
 155  0.522  0.993  0.371-  49 1.28   9 2.02
 156  0.479  0.007  0.628-  50 1.28  10 2.02
 157  0.812  0.188  0.500-   7 1.93
 

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=    456
   number of dos      NEDOS =    301   number of ions     NIONS =    157
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18796
   dimension x,y,z NGX =   144 NGY =  144 NGZ =  144
   dimension x,y,z NGXF=   288 NGYF=  288 NGZF=  288
   support grid    NGXF=   288 NGYF=  288 NGZF=  288
   ions per type =              12  24  72  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.66, 12.66, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.31, 25.31, 25.31 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Zn  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.  35.17 35.17 35.17*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=  -0.818E-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 =  65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     750.0000    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 =  0.55E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.48       205.68
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.882662  1.667989 10.600183  0.779092
  Thomas-Fermi vector in A             =   2.003323
 
 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           81
 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 :     4785.23
      direct lattice vectors                 reciprocal lattice vectors
    18.915000000  0.000000000  0.000000000     0.052868094 -0.030523531 -0.021583380
     9.457528590 16.380854006  0.000000000     0.000000000  0.061046878 -0.021583380
     9.457528590  5.460295673 15.444013375     0.000000000  0.000000000  0.064750009

  length of vectors
    18.915000000 18.915000000 18.915000000     0.064750009  0.064750009  0.064750009


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4785.23
      direct lattice vectors                 reciprocal lattice vectors
    18.915000000  0.000000000  0.000000000     0.052868094 -0.030523531 -0.021583380
     9.457528590 16.380854006  0.000000000     0.000000000  0.061046878 -0.021583380
     9.457528590  5.460295673 15.444013375     0.000000000  0.000000000  0.064750009

  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) 
   0.93203708  0.49954391  0.50010187
   0.06789917  0.49949883  0.50007597
   0.50049608  0.93210022  0.06747663
   0.50043715  0.06796165  0.93169500
   0.93203738  0.49956588  0.06830478
   0.06789675  0.49950985  0.93252315
   0.91433592  0.08564484  0.50000669
   0.06073410  0.93928716  0.49998467
   0.50049521  0.93209867  0.49993223
   0.50045008  0.06795944  0.49990633
   0.50002198  0.49997690  0.93213659
   0.50001915  0.49997442  0.06787031
   0.00492152  0.52969492  0.23269340
   0.99507170  0.47028322  0.76732645
   0.23252749  0.23265630  0.52973342
   0.76734531  0.76746768  0.47026831
   0.23253214  0.23264732  0.00508547
   0.76736582  0.76746542  0.99490784
   0.52971564  0.00492458  0.23268175
   0.47030404  0.99507088  0.76731545
   0.00537722  0.23138134  0.23350860
   0.99563529  0.76630781  0.76785287
   0.00537710  0.23134752  0.52974054
   0.99564710  0.76625518  0.47021003
   0.52979184  0.23258174  0.23263254
   0.47022446  0.76741361  0.76737048
   0.23372900  0.00435484  0.23211454
   0.76858966  0.99463784  0.76650478
   0.23257940  0.52977531  0.00501036
   0.76741337  0.47020667  0.99501079
   0.23258123  0.52977335  0.23263577
   0.76741500  0.47020702  0.76737372
   0.23374272  0.00434567  0.52980723
   0.76863785  0.99461643  0.47027737
   0.52978882  0.23258206  0.00499741
   0.47022229  0.76741265  0.99499655
   0.07010461  0.52474964  0.33499518
   0.93001465  0.47505109  0.66504410
   0.07003809  0.33445792  0.52485321
   0.92989352  0.66462169  0.47516276
   0.33536448  0.07011107  0.06968137
   0.66553421  0.92996708  0.92935169
   0.52495396  0.06997795  0.07011001
   0.47525559  0.92988553  0.92985092
   0.07003382  0.33446277  0.07065262
   0.92990256  0.66464775  0.93029251
   0.07065586  0.06906298  0.52477551
   0.93091242  0.92934668  0.47525406
   0.52494737  0.06998213  0.33496410
   0.47524869  0.92988960  0.66501237
   0.07055781  0.06915612  0.33553195
   0.93079029  0.92949976  0.66445488
   0.07010311  0.52474822  0.07015663
   0.93001390  0.47505060  0.92989754
   0.33488490  0.52488144  0.07011778
   0.66511089  0.47514649  0.92987358
   0.33537469  0.07010637  0.52484479
   0.66553723  0.92995581  0.47515369
   0.52485016  0.33488638  0.07013268
   0.47511502  0.66511230  0.92988782
   0.11353809  0.53104373  0.24178365
   0.88644955  0.46901075  0.75819217
   0.11372831  0.24122329  0.53098892
   0.88661414  0.75779892  0.46898496
   0.24218431  0.11338250  0.11341288
   0.75876358  0.88627506  0.88594976
   0.53098853  0.11354600  0.11365310
   0.46895576  0.88645487  0.88636999
   0.11372856  0.24123135  0.11405326
   0.88662117  0.75782923  0.88656554
   0.11446298  0.11266320  0.53099151
   0.88732239  0.88553169  0.46903223
   0.53098707  0.11354738  0.24181603
   0.46895368  0.88645643  0.75822390
   0.11442607  0.11269310  0.24190279
   0.88728166  0.88560279  0.75808533
   0.11353776  0.53104324  0.11363821
   0.88644933  0.46901007  0.88635575
   0.24170584  0.53106792  0.11361360
   0.75828156  0.46900142  0.88636157
   0.24219732  0.11338353  0.53102453
   0.75877024  0.88626505  0.46902252
   0.53099503  0.24171590  0.11364533
   0.46892726  0.75829017  0.88639330
   0.07081561  0.53122155  0.19898325
   0.92915312  0.46883360  0.80101070
   0.19909020  0.19871728  0.53118576
   0.80128039  0.80090500  0.46882114
   0.19908805  0.19871618  0.07101069
   0.80128802  0.80091574  0.92898197
   0.53116385  0.07084293  0.19899879
   0.46877628  0.92917765  0.80102559
   0.07131593  0.19807824  0.19943780
   0.92970324  0.80032042  0.80117970
   0.07132002  0.19805693  0.53117605
   0.92971869  0.80026431  0.46879460
   0.53118897  0.19888920  0.19898649
   0.46875384  0.80111730  0.80105085
   0.19970566  0.07028659  0.19879612
   0.80190079  0.92869884  0.80056652
   0.19887681  0.53124320  0.07092522
   0.80110697  0.46880867  0.92906938
   0.19887725  0.53124282  0.19895606
   0.80110770  0.46880899  0.80102041
   0.19973316  0.07027416  0.53122202
   0.80193067  0.92867349  0.46884186
   0.53118873  0.19888869  0.07093817
   0.46875270  0.80111731  0.92908233
   0.99333259  0.52140259  0.37158800
   0.00684433  0.47827659  0.62850826
   0.88617177  0.62816668  0.47859192
   0.11362956  0.37104184  0.52149333
   0.62895402  0.88637391  0.00616420
   0.37181383  0.11383771  0.99293361
   0.52173059  0.99314754  0.11362850
   0.47860647  0.00665648  0.88632402
   0.99328876  0.37108461  0.11414714
   0.00667651  0.62793618  0.88685108
   0.99453763  0.11243746  0.52143117
   0.00786531  0.88536835  0.47864631
   0.52153352  0.11357981  0.37153037
   0.47881024  0.88618889  0.62844934
   0.88735152  0.00563338  0.62838912
   0.11453448  0.99221249  0.37189232
   0.88641773  0.47846367  0.00664918
   0.11380241  0.52118710  0.99345356
   0.62854301  0.47853561  0.88629229
   0.37145515  0.52148369  0.11370296
   0.62890919  0.00670077  0.47852458
   0.37207819  0.99333269  0.52146484
   0.52146089  0.37145510  0.99337262
   0.47851319  0.62853934  0.00664594
   0.99329219  0.37108659  0.52148362
   0.00666662  0.62791875  0.47854271
   0.88641717  0.47846521  0.62847718
   0.11380558  0.52118808  0.37155756
   0.62891229  0.00671259  0.88585717
   0.37207795  0.99333769  0.11312215
   0.52154063  0.11357342  0.99335837
   0.47881893  0.88618581  0.00655270
   0.99442498  0.11256717  0.37161972
   0.00773416  0.88554373  0.62808091
   0.99333157  0.52139881  0.11368289
   0.00684381  0.47827655  0.88637906
   0.52146040  0.37145405  0.11371461
   0.47851285  0.62854100  0.88630395
   0.88617840  0.62819646  0.00704092
   0.11362439  0.37104614  0.99383947
   0.88750851  0.00545636  0.47862429
   0.11465601  0.99211684  0.52135800
   0.62895440  0.88636453  0.47851292
   0.37183088  0.11382762  0.52141434
   0.62854243  0.47853539  0.00663364
   0.37145624  0.52148313  0.99336032
   0.52172181  0.99315277  0.37149994
   0.47859515  0.00666143  0.62842020
   0.81241401  0.18792892  0.49963114
 
 position of ions in cartesian coordinates  (Angst):
  27.08366000 10.91366000  7.72358000
  10.73782000 10.91278000  7.72318000
  18.92041000 15.63704000  1.04211000
  18.92005000  6.20060000 14.38911000
  23.00014000  8.55628000  1.05490000
  14.82776000 13.27425000 14.40190000
  22.83348000  4.13312000  7.72211000
  14.76074000 18.11639000  7.72177000
  23.01034000 17.99835000  7.72096000
  14.83662000  3.84287000  7.72056000
  23.00217000 13.27979000 14.39593000
  14.82827000  8.56060000  1.04819000
   7.30340000  9.94743000  3.59372000
  30.52651000 11.89347000 11.85060000
  11.60858000  6.70361000  8.18121000
  26.22026000 15.13958000  7.26283000
   6.64671000  3.83873000  0.07854000
  31.18242000 18.00423000 15.36537000
  12.26674000  1.35118000  3.59354000
  25.56362000 20.48988000 11.85043000
   4.49842000  5.06525000  3.60631000
  33.34181000 16.74548000 11.85873000
   7.29972000  6.68221000  8.18132000
  30.52657000 15.11940000  7.26193000
  14.42079000  5.08013000  3.59278000
  23.40956000 16.76096000 11.85128000
   6.65740000  1.33875000  3.58478000
  31.19393000 20.47836000 11.83791000
   9.45699000  8.70553000  0.07738000
  28.37296000 13.13544000 15.36696000
  11.60978000  9.94840000  3.59283000
  26.22011000 11.89248000 11.85133000
   9.47301000  2.96409000  8.18235000
  28.39306000 18.86052000  7.26297000
  12.26787000  3.83718000  0.07718000
  25.56229000 18.00385000 15.36674000
   9.45709000 10.42502000  5.17367000
  28.37371000 11.41308000 10.27095000
   9.45173000  8.34456000  8.10584000
  28.36848000 13.48160000  7.33842000
   7.66551000  1.52896000  1.07616000
  30.17314000 20.30819000 14.35292000
  11.25439000  1.52912000  1.08278000
  26.57797000 20.30958000 14.36063000
   5.15608000  5.86457000  1.09116000
  32.67330000 15.96717000 14.36745000
   6.95270000  3.99674000  8.10464000
  30.89226000 17.81852000  7.33983000
  13.75917000  2.97537000  5.17319000
  24.07316000 18.86355000 10.27046000
   5.16195000  2.96494000  5.18196000
  32.68077000 18.85412000 10.26185000
   6.95233000  8.97890000  1.08350000
  30.87855000 12.85925000 14.36135000
  11.96157000  8.98087000  1.08290000
  25.86859000 12.86069000 14.36098000
  11.97038000  4.01421000  8.10571000
  25.87750000 17.82795000  7.33828000
  13.75802000  5.86867000  1.08313000
  24.07156000 15.97257000 14.36120000
   9.45661000 10.01916000  3.73411000
  28.37350000 11.82275000 11.70953000
   9.45439000  6.85080000  8.20060000
  28.37265000 14.97419000  7.24301000
   6.72584000  2.47657000  1.75155000
  31.11288000 19.35549000 13.68262000
  12.19239000  2.48056000  1.75526000
  25.63684000 19.36073000 13.68911000
   5.51129000  4.57434000  1.76144000
  32.32235000 17.25480000 13.69213000
   8.25245000  4.74489000  8.20064000
  29.59453000 17.06682000  7.24374000
  13.40448000  3.18039000  3.73461000
  24.42487000 18.66104000 11.71002000
   5.51797000  3.16687000  3.73595000
  32.32816000 18.64630000 11.70788000
   8.24466000  9.31944000  1.75503000
  29.58560000 12.52255000 13.68889000
  10.66896000  9.31971000  1.75465000
  27.16128000 12.52244000 13.68898000
  10.67567000  4.75687000  8.20115000
  27.16981000 17.07878000  7.24359000
  13.40461000  4.58005000  1.75514000
  24.42440000 17.26141000 13.68947000
   8.24541000  9.78837000  3.07310000
  29.58452000 12.05365000 12.37082000
  10.66887000  6.15559000  8.20364000
  27.16469000 15.67941000  7.24048000
   6.31670000  3.64288000  1.09669000
  31.51692000 18.19220000 14.34721000
  12.59900000  2.24706000  3.07334000
  25.23035000 19.59456000 12.37105000
   5.10846000  4.33368000  3.08012000
  32.73157000 17.48461000 12.37343000
   8.24576000  6.14472000  8.20349000
  29.58779000 15.66877000  7.24007000
  13.81036000  4.34450000  3.07315000
  24.01903000 17.49696000 12.37144000
   6.32229000  2.23684000  3.07021000
  31.52253000 19.58421000 12.36396000
   9.45678000  9.08949000  1.09537000
  28.37341000 12.75248000 14.34856000
  10.66764000  9.78857000  3.07268000
  27.16240000 12.05330000 12.37097000
   9.46662000  4.05178000  8.20420000
  28.38556000 17.77248000  7.24080000
  12.59933000  3.64531000  1.09557000
  25.22987000 18.19605000 14.34876000
  27.23437000 10.57000000  5.73881000
  10.59691000 11.26642000  9.70669000
  27.22914000 12.90316000  7.39138000
  10.59048000  8.92549000  8.05395000
  20.33787000 14.55322000  0.09520000
  17.50018000  7.28647000 15.33488000
  20.33590000 16.88905000  1.75488000
  17.49823000  4.94863000 13.68840000
  23.37715000  6.70196000  1.76289000
  14.45243000 15.12860000 13.69654000
  24.80651000  4.68899000  8.05299000
  13.04898000 17.11664000  7.39222000
  14.45275000  3.88920000  5.73792000
  23.38143000 17.94805000  9.70578000
  22.78054000  3.52347000  9.70485000
  15.06748000 18.28393000  5.74351000
  21.35456000  7.87395000  0.10269000
  16.47733000 13.96204000 15.34291000
  24.79679000 12.67824000 13.68791000
  13.03337000  9.16320000  1.75603000
  16.48485000  2.72265000  7.39034000
  21.36410000 19.11899000  8.05351000
  22.77133000 11.50886000 15.34166000
  15.05836000 10.33230000  0.10264000
  27.22963000  8.92617000  8.05380000
  10.59049000 12.89883000  7.39062000
  27.23552000 11.26934000  9.70621000
  10.59580000 10.56632000  5.73834000
  20.33738000  4.94700000 13.68119000
  17.50223000 16.88940000  1.74706000
  20.33378000  7.28446000 15.34144000
  17.49996000 14.55226000  0.10120000
  23.38876000  3.87310000  5.73930000
  14.46144000 17.93547000  9.70009000
  24.79517000  9.16170000  1.75572000
  13.03572000 12.67447000 13.68925000
  14.45192000  6.70565000  1.75621000
  23.37776000 15.13552000 13.68809000
  22.76984000 10.32884000  0.10874000
  15.05765000 11.50471000 15.34887000
  21.36543000  2.70281000  7.39188000
  16.48245000 19.09849000  8.05186000
  24.80504000 17.13223000  7.39016000
  13.04100000  4.71167000  8.05273000
  16.47738000  7.87504000  0.10245000
  21.35277000 13.96638000 15.34147000
  22.77461000 18.29719000  5.73745000
  15.05893000  3.54048000  9.70533000
  21.86943000  5.80657000  7.71631000
 


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


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   64283

 maximum and minimum number of plane-waves per node :      5360     5354

 maximum number of plane-waves:     64283
 maximum index in each direction: 
   IXMAX=   35   IYMAX=   35   IZMAX=   35
   IXMIN=  -29   IYMIN=  -29   IZMIN=    0

 NGX is ok and might be reduce to 130
 NGY is ok and might be reduce to 130
 NGZ is ok and might be reduce to 142

 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   154741. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16564. kBytes
   fftplans  :      16391. kBytes
   grid      :      51996. kBytes
   one-center:        217. kBytes
   wavefun   :      39573. kBytes
 
     INWAV:  cpu time    3.3657: real time    3.3976
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 71   NGY = 71   NGZ = 71
  (NGX  =288   NGY  =288   NGZ  =288)
  gives a total of 357911 points

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


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


 Maximum index for augmentation-charges          765 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.105
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0092: real time    0.0132


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


    POTLOK:  cpu time    0.9129: real time    0.9139
    SETDIJ:  cpu time    0.0449: real time    0.0631
    TRIAL :  cpu time    8.3650: real time    8.4138
    CORREC:  cpu time    4.0345: real time    4.0392
    CHARGE:  cpu time    1.2369: real time    1.2376
    --------------------------------------------
      LOOP:  cpu time   14.6117: real time   14.6865

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091582E+04  (-0.2625890E+01)
 number of electron     750.0000030 magnetization       1.9999967
 augmentation part      135.7802003 magnetization       0.5893736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78677.17714268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.91222791
  PAW double counting   =     72787.59393960   -75072.18683119
  entropy T*S    EENTRO =        -0.00000203
  eigenvalues    EBANDS =     -8413.46636684
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.58220644 eV

  energy without entropy =    -1091.58220441  energy(sigma->0) =    -1091.58220543


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




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


    POTLOK:  cpu time    0.9113: real time    0.9116
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    8.3254: real time    8.3286
    CORREC:  cpu time    4.0520: real time    4.0536
    CHARGE:  cpu time    1.2224: real time    1.2231
    --------------------------------------------
      LOOP:  cpu time   14.5496: real time   14.5556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1720732E+01  (-0.3807943E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8798902 magnetization       0.4924204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78594.18200509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.29240141
  PAW double counting   =     72754.40385989   -75035.55930983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8497.56383466
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.86147433 eV

  energy without entropy =    -1089.86147433  energy(sigma->0) =    -1089.86147433


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




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


    POTLOK:  cpu time    0.9011: real time    0.9015
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3144: real time    8.3251
    CORREC:  cpu time    3.9521: real time    3.9550
    CHARGE:  cpu time    1.2398: real time    1.2404
    --------------------------------------------
      LOOP:  cpu time   14.4449: real time   14.4595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3617829E+00  (-0.9930628E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8751699 magnetization       0.4957010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78740.34002133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.57359161
  PAW double counting   =     72816.19791069   -75103.48700324
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -8346.19158511
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.49969141 eV

  energy without entropy =    -1089.49969140  energy(sigma->0) =    -1089.49969141


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




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


    POTLOK:  cpu time    0.8994: real time    0.8997
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3166: real time    8.3208
    CORREC:  cpu time    3.9571: real time    3.9591
    CHARGE:  cpu time    1.2221: real time    1.2228
    --------------------------------------------
      LOOP:  cpu time   14.4328: real time   14.4401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1968157E+00  (-0.7779494E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8616125 magnetization       0.5080285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78736.99185740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.53001351
  PAW double counting   =     72814.42625531   -75101.36773049
  entropy T*S    EENTRO =        -0.00260480
  eigenvalues    EBANDS =     -8350.04060395
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.69650707 eV

  energy without entropy =    -1089.69390227  energy(sigma->0) =    -1089.69520467


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




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


    POTLOK:  cpu time    0.8976: real time    0.8980
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3808: real time    8.3867
    CORREC:  cpu time    3.9963: real time    3.9983
    CHARGE:  cpu time    1.2230: real time    1.2233
    --------------------------------------------
      LOOP:  cpu time   14.5353: real time   14.5438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8223560E+00  (-0.9871790E+01)
 number of electron     750.0000030 magnetization       1.9999999
 augmentation part      135.7713035 magnetization       0.5924344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78718.24948543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.31398953
  PAW double counting   =     72805.65788884   -75091.77131981
  entropy T*S    EENTRO =        -0.00000009
  eigenvalues    EBANDS =     -8370.21474739
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.51886308 eV

  energy without entropy =    -1090.51886300  energy(sigma->0) =    -1090.51886304


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




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


    POTLOK:  cpu time    0.8985: real time    0.8988
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.2949: real time    8.2975
    CORREC:  cpu time    3.9612: real time    3.9627
    CHARGE:  cpu time    1.2337: real time    1.2340
    --------------------------------------------
      LOOP:  cpu time   14.4260: real time   14.4306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9561502E+00  (-0.4660426E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8778471 magnetization       0.4957501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78589.88406761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.21358813
  PAW double counting   =     72752.13729571   -75032.75094987
  entropy T*S    EENTRO =        -0.00000010
  eigenvalues    EBANDS =     -8502.02599514
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.56271291 eV

  energy without entropy =    -1089.56271281  energy(sigma->0) =    -1089.56271286


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




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


    POTLOK:  cpu time    0.8990: real time    0.8992
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    8.3504: real time    8.3550
    CORREC:  cpu time    4.0304: real time    4.0322
    CHARGE:  cpu time    1.2219: real time    1.2223
    --------------------------------------------
      LOOP:  cpu time   14.5395: real time   14.5466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1892685E+00  (-0.5511087E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8690712 magnetization       0.5030488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78736.56453223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.54805443
  PAW double counting   =     72814.72313740   -75101.74360686
  entropy T*S    EENTRO =        -0.00164030
  eigenvalues    EBANDS =     -8350.46245000
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.75198138 eV

  energy without entropy =    -1089.75034108  energy(sigma->0) =    -1089.75116123


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




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


    POTLOK:  cpu time    0.8999: real time    0.9002
    SETDIJ:  cpu time    0.0371: real time    0.0371
    TRIAL :  cpu time    8.3783: real time    8.3812
    CORREC:  cpu time    3.9310: real time    3.9336
    CHARGE:  cpu time    1.2297: real time    1.2300
    --------------------------------------------
      LOOP:  cpu time   14.4766: real time   14.4828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4936328E+00  (-0.6285709E+01)
 number of electron     750.0000030 magnetization       1.9999983
 augmentation part      135.7733910 magnetization       0.5904943

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78725.48079807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.41308244
  PAW double counting   =     72809.38981446   -75095.88776693
  entropy T*S    EENTRO =        -0.00000107
  eigenvalues    EBANDS =     -8362.42572171
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.24561413 eV

  energy without entropy =    -1090.24561306  energy(sigma->0) =    -1090.24561360


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




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


    POTLOK:  cpu time    0.9205: real time    0.9207
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    8.3037: real time    8.3065
    CORREC:  cpu time    3.9940: real time    3.9959
    CHARGE:  cpu time    1.2299: real time    1.2303
    --------------------------------------------
      LOOP:  cpu time   14.4862: real time   14.4916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5036194E+00  (-0.3050948E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8765115 magnetization       0.4967183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78590.81469496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.20747789
  PAW double counting   =     72752.15225884   -75033.01846284
  entropy T*S    EENTRO =        -0.00004094
  eigenvalues    EBANDS =     -8501.01598852
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.74199469 eV

  energy without entropy =    -1089.74195375  energy(sigma->0) =    -1089.74197422


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




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


    POTLOK:  cpu time    0.9211: real time    0.9213
    SETDIJ:  cpu time    0.0374: real time    0.0374
    TRIAL :  cpu time    8.3142: real time    8.3332
    CORREC:  cpu time    4.0139: real time    4.0183
    CHARGE:  cpu time    1.2650: real time    1.2653
    --------------------------------------------
      LOOP:  cpu time   14.5525: real time   14.5764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9920438E-01  (-0.1057393E+00)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.8073344 magnetization       0.5637764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78735.05219029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.53447361
  PAW double counting   =     72814.03416411   -75100.92238824
  entropy T*S    EENTRO =        -0.00452725
  eigenvalues    EBANDS =     -8352.18263328
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.84119907 eV

  energy without entropy =    -1089.83667182  energy(sigma->0) =    -1089.83893544


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




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


    POTLOK:  cpu time    0.9058: real time    0.9062
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    8.4067: real time    8.4097
    CORREC:  cpu time    4.0105: real time    4.0128
    CHARGE:  cpu time    1.2246: real time    1.2251
    --------------------------------------------
      LOOP:  cpu time   14.5856: real time   14.5918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1500529E+01  (-0.5059530E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8819109 magnetization       0.4934875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78628.83562599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.51610491
  PAW double counting   =     72767.69255774   -75050.62166733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8462.83598584
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.34172779 eV

  energy without entropy =    -1091.34172779  energy(sigma->0) =    -1091.34172779


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




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


    POTLOK:  cpu time    0.8995: real time    0.8999
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3346: real time    8.3377
    CORREC:  cpu time    3.9751: real time    3.9764
    CHARGE:  cpu time    1.2312: real time    1.2320
    --------------------------------------------
      LOOP:  cpu time   14.4781: real time   14.4836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1679037E+01  (-0.1761732E+00)
 number of electron     750.0000030 magnetization       1.9999748
 augmentation part      135.7791498 magnetization       0.5869093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78739.35019312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.60394583
  PAW double counting   =     72816.39113357   -75103.56400139
  entropy T*S    EENTRO =        -0.00001305
  eigenvalues    EBANDS =     -8347.49099208
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.66269122 eV

  energy without entropy =    -1089.66267817  energy(sigma->0) =    -1089.66268469


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




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


    POTLOK:  cpu time    0.9033: real time    0.9036
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3073: real time    8.3102
    CORREC:  cpu time    3.9948: real time    3.9969
    CHARGE:  cpu time    1.2225: real time    1.2230
    --------------------------------------------
      LOOP:  cpu time   14.4656: real time   14.4713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3994760E+00  (-0.1326026E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8778134 magnetization       0.4945986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78594.47203033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.24512709
  PAW double counting   =     72753.53868305   -75034.87138503
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8497.24996496
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.06216726 eV

  energy without entropy =    -1090.06216726  energy(sigma->0) =    -1090.06216726


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




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


    POTLOK:  cpu time    0.9010: real time    0.9017
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    8.3233: real time    8.3259
    CORREC:  cpu time    3.9635: real time    3.9648
    CHARGE:  cpu time    1.2295: real time    1.2302
    --------------------------------------------
      LOOP:  cpu time   14.4550: real time   14.4671

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3162260E+00  (-0.1627498E+00)
 number of electron     750.0000030 magnetization       1.9999883
 augmentation part      135.7761704 magnetization       0.5874138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78737.33119646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.56288651
  PAW double counting   =     72815.06896599   -75102.00613757
  entropy T*S    EENTRO =        -0.00000557
  eigenvalues    EBANDS =     -8349.78787567
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.74594123 eV

  energy without entropy =    -1089.74593566  energy(sigma->0) =    -1089.74593844


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




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


    POTLOK:  cpu time    0.9017: real time    0.9019
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3485: real time    8.3510
    CORREC:  cpu time    3.9981: real time    4.0004
    CHARGE:  cpu time    1.2294: real time    1.2301
    --------------------------------------------
      LOOP:  cpu time   14.5153: real time   14.5210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2639033E+00  (-0.1340279E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8754043 magnetization       0.4954958

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78593.35389027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.21722241
  PAW double counting   =     72752.77529346   -75033.95949129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8498.43638925
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.00984455 eV

  energy without entropy =    -1090.00984455  energy(sigma->0) =    -1090.00984455


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




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


    POTLOK:  cpu time    0.8995: real time    0.8997
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3322: real time    8.3350
    CORREC:  cpu time    3.9692: real time    3.9705
    CHARGE:  cpu time    1.2280: real time    1.2282
    --------------------------------------------
      LOOP:  cpu time   14.4661: real time   14.4707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2061750E+00  (-0.1523993E+00)
 number of electron     750.0000030 magnetization       1.9999905
 augmentation part      135.7750808 magnetization       0.5873679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78735.91768089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.53662383
  PAW double counting   =     72814.18914875   -75101.00010040
  entropy T*S    EENTRO =        -0.00000462
  eigenvalues    EBANDS =     -8351.35907680
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.80366953 eV

  energy without entropy =    -1089.80366492  energy(sigma->0) =    -1089.80366723


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




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


    POTLOK:  cpu time    0.9167: real time    0.9169
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3294: real time    8.3321
    CORREC:  cpu time    3.9663: real time    3.9688
    CHARGE:  cpu time    1.2495: real time    1.2499
    --------------------------------------------
      LOOP:  cpu time   14.4994: real time   14.5052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1862594E+00  (-0.1295674E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8739400 magnetization       0.4961534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78592.89033297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.20567931
  PAW double counting   =     72752.45041044   -75033.58919887
  entropy T*S    EENTRO =        -0.00000029
  eigenvalues    EBANDS =     -8498.91389815
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.98992889 eV

  energy without entropy =    -1089.98992860  energy(sigma->0) =    -1089.98992875


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




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


    POTLOK:  cpu time    0.9187: real time    0.9190
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3684: real time    8.3713
    CORREC:  cpu time    4.0084: real time    4.0100
    CHARGE:  cpu time    1.2301: real time    1.2304
    --------------------------------------------
      LOOP:  cpu time   14.5632: real time   14.5683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1485036E+00  (-0.1500380E+00)
 number of electron     750.0000030 magnetization       1.9999907
 augmentation part      135.7745412 magnetization       0.5872293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78734.98449674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.52026658
  PAW double counting   =     72813.63208506   -75100.37410921
  entropy T*S    EENTRO =        -0.00000449
  eigenvalues    EBANDS =     -8352.38258666
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.84142530 eV

  energy without entropy =    -1089.84142080  energy(sigma->0) =    -1089.84142305


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




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


    POTLOK:  cpu time    0.8980: real time    0.8985
    SETDIJ:  cpu time    0.0368: real time    0.0367
    TRIAL :  cpu time    8.3457: real time    8.3487
    CORREC:  cpu time    4.0136: real time    4.0157
    CHARGE:  cpu time    1.2373: real time    1.2377
    --------------------------------------------
      LOOP:  cpu time   14.5324: real time   14.5380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403863E+00  (-0.1217119E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8726624 magnetization       0.4967087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78592.65065762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.19920928
  PAW double counting   =     72752.26754247   -75033.39251386
  entropy T*S    EENTRO =        -0.00002062
  eigenvalues    EBANDS =     -8499.15280331
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.98181156 eV

  energy without entropy =    -1089.98179094  energy(sigma->0) =    -1089.98180125


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




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


    POTLOK:  cpu time    0.8997: real time    0.9003
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3476: real time    8.3509
    CORREC:  cpu time    3.9817: real time    3.9835
    CHARGE:  cpu time    1.2423: real time    1.2430
    --------------------------------------------
      LOOP:  cpu time   14.5092: real time   14.5153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1060816E+00  (-0.2345244E+00)
 number of electron     750.0000030 magnetization       1.9999944
 augmentation part      135.7728282 magnetization       0.5877053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78734.09905637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.50510270
  PAW double counting   =     72813.11704227   -75099.80021722
  entropy T*S    EENTRO =        -0.00000290
  eigenvalues    EBANDS =     -8353.34599671
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.87572998 eV

  energy without entropy =    -1089.87572708  energy(sigma->0) =    -1089.87572853


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




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


    POTLOK:  cpu time    0.9140: real time    0.9143
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    8.4182: real time    8.4213
    CORREC:  cpu time    3.9586: real time    3.9603
    CHARGE:  cpu time    1.2213: real time    1.2221
    --------------------------------------------
      LOOP:  cpu time   14.5508: real time   14.5566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7203862E-01  (-0.1249681E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8664895 magnetization       0.5019072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78591.98026144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.18304785
  PAW double counting   =     72751.81372476   -75032.86376202
  entropy T*S    EENTRO =        -0.00147309
  eigenvalues    EBANDS =     -8499.84793081
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.94776859 eV

  energy without entropy =    -1089.94629550  energy(sigma->0) =    -1089.94703205


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




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


    POTLOK:  cpu time    0.8991: real time    0.8996
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3468: real time    8.3526
    CORREC:  cpu time    3.9615: real time    3.9626
    CHARGE:  cpu time    1.2159: real time    1.2167
    --------------------------------------------
      LOOP:  cpu time   14.4611: real time   14.4690

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2980118E+00  (-0.4880398E+01)
 number of electron     750.0000030 magnetization       1.9999983
 augmentation part      135.7704085 magnetization       0.5883786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78725.45247000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.39998822
  PAW double counting   =     72809.00766557   -75095.35411244
  entropy T*S    EENTRO =        -0.00000106
  eigenvalues    EBANDS =     -8362.59279466
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.24578043 eV

  energy without entropy =    -1090.24577937  energy(sigma->0) =    -1090.24577990


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




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


    POTLOK:  cpu time    0.9000: real time    0.9006
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3632: real time    8.3656
    CORREC:  cpu time    3.9796: real time    3.9814
    CHARGE:  cpu time    1.2313: real time    1.2318
    --------------------------------------------
      LOOP:  cpu time   14.5120: real time   14.5168

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3755162E+00  (-0.1429908E+00)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.7950371 magnetization       0.5722053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78590.84712429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.16244215
  PAW double counting   =     72751.17299690   -75032.08395223
  entropy T*S    EENTRO =        -0.00324583
  eigenvalues    EBANDS =     -8501.02204162
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.87026419 eV

  energy without entropy =    -1089.86701836  energy(sigma->0) =    -1089.86864127


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




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


    POTLOK:  cpu time    0.9006: real time    0.9011
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3552: real time    8.3581
    CORREC:  cpu time    3.9361: real time    3.9371
    CHARGE:  cpu time    1.2260: real time    1.2263
    --------------------------------------------
      LOOP:  cpu time   14.4553: real time   14.4601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1048050E+01  (-0.5336926E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8800935 magnetization       0.4932490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78613.98402278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.39124208
  PAW double counting   =     72761.34987279   -75043.61328737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8477.80628935
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.91831449 eV

  energy without entropy =    -1090.91831449  energy(sigma->0) =    -1090.91831449


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




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


    POTLOK:  cpu time    0.8979: real time    0.8982
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3351: real time    8.3379
    CORREC:  cpu time    3.9515: real time    3.9525
    CHARGE:  cpu time    1.2260: real time    1.2263
    --------------------------------------------
      LOOP:  cpu time   14.4479: real time   14.4523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1164462E+01  (-0.1250818E+00)
 number of electron     750.0000030 magnetization       1.9999758
 augmentation part      135.7779493 magnetization       0.5857069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78737.93913866
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.58853808
  PAW double counting   =     72815.63692433   -75102.67550878
  entropy T*S    EENTRO =        -0.00002010
  eigenvalues    EBANDS =     -8349.11208360
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.75385266 eV

  energy without entropy =    -1089.75383256  energy(sigma->0) =    -1089.75384261


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




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


    POTLOK:  cpu time    0.9090: real time    0.9092
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3306: real time    8.3345
    CORREC:  cpu time    3.9753: real time    3.9762
    CHARGE:  cpu time    1.2151: real time    1.2154
    --------------------------------------------
      LOOP:  cpu time   14.4675: real time   14.4729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3058107E+00  (-0.8803391E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8733311 magnetization       0.4954119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78594.03122218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.23023298
  PAW double counting   =     72753.06970121   -75034.37851459
  entropy T*S    EENTRO =        -0.00000042
  eigenvalues    EBANDS =     -8497.69725666
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.05966337 eV

  energy without entropy =    -1090.05966294  energy(sigma->0) =    -1090.05966315


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




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


    POTLOK:  cpu time    0.8984: real time    0.8989
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3688: real time    8.3727
    CORREC:  cpu time    3.9830: real time    3.9842
    CHARGE:  cpu time    1.2289: real time    1.2295
    --------------------------------------------
      LOOP:  cpu time   14.5179: real time   14.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1983586E+00  (-0.1201794E+00)
 number of electron     750.0000030 magnetization       1.9999852
 augmentation part      135.7754348 magnetization       0.5864912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78734.58602085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.51420606
  PAW double counting   =     72813.34613358   -75100.04513926
  entropy T*S    EENTRO =        -0.00000658
  eigenvalues    EBANDS =     -8352.83789986
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.86130479 eV

  energy without entropy =    -1089.86129821  energy(sigma->0) =    -1089.86130150


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




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


    POTLOK:  cpu time    0.9016: real time    0.9018
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3974: real time    8.4014
    CORREC:  cpu time    3.9990: real time    4.0003
    CHARGE:  cpu time    1.2344: real time    1.2350
    --------------------------------------------
      LOOP:  cpu time   14.5696: real time   14.5757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1489116E+00  (-0.7679078E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8668939 magnetization       0.5001879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78593.06677759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.20709984
  PAW double counting   =     72752.42108050   -75033.60487517
  entropy T*S    EENTRO =        -0.00118389
  eigenvalues    EBANDS =     -8498.71415332
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.01021635 eV

  energy without entropy =    -1090.00903245  energy(sigma->0) =    -1090.00962440


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




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


    POTLOK:  cpu time    0.9528: real time    0.9530
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3836: real time    8.3863
    CORREC:  cpu time    3.9813: real time    3.9823
    CHARGE:  cpu time    1.2205: real time    1.2211
    --------------------------------------------
      LOOP:  cpu time   14.5755: real time   14.5800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1675545E+00  (-0.3311915E+01)
 number of electron     750.0000030 magnetization       1.9999967
 augmentation part      135.7719290 magnetization       0.5876602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78727.03499868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.41415334
  PAW double counting   =     72809.58351635   -75095.93970499
  entropy T*S    EENTRO =        -0.00000181
  eigenvalues    EBANDS =     -8360.94696900
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.17777089 eV

  energy without entropy =    -1090.17776908  energy(sigma->0) =    -1090.17776998


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




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


    POTLOK:  cpu time    0.9042: real time    0.9044
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    8.3733: real time    8.3764
    CORREC:  cpu time    4.0331: real time    4.0346
    CHARGE:  cpu time    1.2425: real time    1.2429
    --------------------------------------------
      LOOP:  cpu time   14.5904: real time   14.5956

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2548160E+00  (-0.1072616E+00)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.7914917 magnetization       0.5744623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78591.58565241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.17476632
  PAW double counting   =     72751.50423481   -75032.50568707
  entropy T*S    EENTRO =        -0.00295173
  eigenvalues    EBANDS =     -8500.25803070
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.92295491 eV

  energy without entropy =    -1089.92000317  energy(sigma->0) =    -1089.92147904


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




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


    POTLOK:  cpu time    0.9049: real time    0.9051
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.4203: real time    8.4276
    CORREC:  cpu time    4.0019: real time    4.0036
    CHARGE:  cpu time    1.2274: real time    1.2276
    --------------------------------------------
      LOOP:  cpu time   14.5919: real time   14.6012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9049984E+00  (-0.4330086E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8776836 magnetization       0.4936390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78611.02938736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.35333015
  PAW double counting   =     72759.80472358   -75041.90592600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8480.79515796
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.82795335 eV

  energy without entropy =    -1090.82795335  energy(sigma->0) =    -1090.82795335


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




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


    POTLOK:  cpu time    0.9032: real time    0.9033
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3608: real time    8.3640
    CORREC:  cpu time    3.9838: real time    3.9850
    CHARGE:  cpu time    1.2397: real time    1.2401
    --------------------------------------------
      LOOP:  cpu time   14.5251: real time   14.5300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1029670E+01  (-0.1085176E+00)
 number of electron     750.0000030 magnetization       1.9999850
 augmentation part      135.7773729 magnetization       0.5858976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78736.67918448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.56150595
  PAW double counting   =     72814.75809538   -75101.66992048
  entropy T*S    EENTRO =        -0.00002364
  eigenvalues    EBANDS =     -8350.51619565
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.79828331 eV

  energy without entropy =    -1089.79825967  energy(sigma->0) =    -1089.79827149


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




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


    POTLOK:  cpu time    0.8986: real time    0.8988
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    8.3493: real time    8.3663
    CORREC:  cpu time    3.9758: real time    3.9773
    CHARGE:  cpu time    1.2243: real time    1.2246
    --------------------------------------------
      LOOP:  cpu time   14.4856: real time   14.5046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2638890E+00  (-0.8465803E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8719045 magnetization       0.4956314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78593.82101908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.22083807
  PAW double counting   =     72752.78612326   -75034.08877401
  entropy T*S    EENTRO =        -0.00003035
  eigenvalues    EBANDS =     -8497.90673290
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.06217233 eV

  energy without entropy =    -1090.06214199  energy(sigma->0) =    -1090.06215716


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




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


    POTLOK:  cpu time    0.9015: real time    0.9017
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    8.3249: real time    8.3279
    CORREC:  cpu time    3.9935: real time    3.9946
    CHARGE:  cpu time    1.2311: real time    1.2313
    --------------------------------------------
      LOOP:  cpu time   14.4887: real time   14.4933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1623622E+00  (-0.1909191E+00)
 number of electron     750.0000030 magnetization       1.9999881
 augmentation part      135.7747759 magnetization       0.5866562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78733.59370732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.49670319
  PAW double counting   =     72812.71691312   -75099.33738086
  entropy T*S    EENTRO =        -0.00000543
  eigenvalues    EBANDS =     -8353.92972383
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.89981009 eV

  energy without entropy =    -1089.89980465  energy(sigma->0) =    -1089.89980737


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




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


    POTLOK:  cpu time    0.9044: real time    0.9046
    SETDIJ:  cpu time    0.0379: real time    0.0379
    TRIAL :  cpu time    8.3277: real time    8.3303
    CORREC:  cpu time    3.9631: real time    3.9816
    CHARGE:  cpu time    1.2298: real time    1.2301
    --------------------------------------------
      LOOP:  cpu time   14.4634: real time   14.4851

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026721E+00  (-0.6562575E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8308926 magnetization       0.5349026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78592.75117197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.19707687
  PAW double counting   =     72752.11143138   -75033.27724563
  entropy T*S    EENTRO =        -0.00554992
  eigenvalues    EBANDS =     -8499.02998339
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.00248220 eV

  energy without entropy =    -1089.99693229  energy(sigma->0) =    -1089.99970724


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




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


    POTLOK:  cpu time    0.8998: real time    0.9001
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    8.3165: real time    8.3208
    CORREC:  cpu time    4.0439: real time    4.0583
    CHARGE:  cpu time    1.2273: real time    1.2278
    --------------------------------------------
      LOOP:  cpu time   14.5252: real time   14.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1636189E+01  (-0.2147124E+00)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.7993408 magnetization       0.5660412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78670.81498854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.83518226
  PAW double counting   =     72784.49399480   -75068.79824864
  entropy T*S    EENTRO =        -0.00418371
  eigenvalues    EBANDS =     -8420.09647725
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.63867132 eV

  energy without entropy =    -1091.63448761  energy(sigma->0) =    -1091.63657946


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




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


    POTLOK:  cpu time    0.9003: real time    0.9005
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3236: real time    8.3266
    CORREC:  cpu time    4.0137: real time    4.0149
    CHARGE:  cpu time    1.2246: real time    1.2256
    --------------------------------------------
      LOOP:  cpu time   14.5000: real time   14.5052

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4302796E+00  (-0.2683912E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8736133 magnetization       0.4948650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78623.08314023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.44036711
  PAW double counting   =     72764.59459406   -75047.11443491
  entropy T*S    EENTRO =        -0.00000050
  eigenvalues    EBANDS =     -8468.78901006
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.20839176 eV

  energy without entropy =    -1091.20839126  energy(sigma->0) =    -1091.20839151


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




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


    POTLOK:  cpu time    0.8980: real time    0.8982
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3337: real time    8.3367
    CORREC:  cpu time    4.0180: real time    4.0193
    CHARGE:  cpu time    1.2289: real time    1.2295
    --------------------------------------------
      LOOP:  cpu time   14.5163: real time   14.5215

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1338990E+01  (-0.9934482E-01)
 number of electron     750.0000030 magnetization       1.9999805
 augmentation part      135.7769174 magnetization       0.5860934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78734.56815079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.51673069
  PAW double counting   =     72813.32741788   -75100.03226611
  entropy T*S    EENTRO =        -0.00000935
  eigenvalues    EBANDS =     -8352.86054857
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.86940144 eV

  energy without entropy =    -1089.86939209  energy(sigma->0) =    -1089.86939676


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




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


    POTLOK:  cpu time    0.9018: real time    0.9024
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.4000: real time    8.4026
    CORREC:  cpu time    4.0002: real time    4.0016
    CHARGE:  cpu time    1.2220: real time    1.2224
    --------------------------------------------
      LOOP:  cpu time   14.5619: real time   14.5665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1692930E+00  (-0.4854357E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8488951 magnetization       0.5173263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78593.59199720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.21851404
  PAW double counting   =     72752.65818912   -75033.92731284
  entropy T*S    EENTRO =        -0.00430495
  eigenvalues    EBANDS =     -8498.14349422
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.03869448 eV

  energy without entropy =    -1090.03438953  energy(sigma->0) =    -1090.03654201


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




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


    POTLOK:  cpu time    0.8993: real time    0.8996
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3309: real time    8.3334
    CORREC:  cpu time    3.9960: real time    3.9975
    CHARGE:  cpu time    1.2452: real time    1.2456
    --------------------------------------------
      LOOP:  cpu time   14.5088: real time   14.5135

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1117732E+01  (-0.2767790E+01)
 number of electron     750.0000030 magnetization       1.9999798
 augmentation part      135.7775561 magnetization       0.5859347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78698.72990711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.10787147
  PAW double counting   =     72796.71283353   -75082.03254058
  entropy T*S    EENTRO =        -0.00001080
  eigenvalues    EBANDS =     -8390.95779485
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.15642653 eV

  energy without entropy =    -1091.15641572  energy(sigma->0) =    -1091.15642113


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




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


    POTLOK:  cpu time    0.9002: real time    0.9004
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3610: real time    8.3642
    CORREC:  cpu time    3.9729: real time    3.9745
    CHARGE:  cpu time    1.2146: real time    1.2150
    --------------------------------------------
      LOOP:  cpu time   14.4863: real time   14.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1112431E+01  (-0.4436557E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8418218 magnetization       0.5245434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78593.80429093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.22514748
  PAW double counting   =     72752.82076383   -75034.11917437
  entropy T*S    EENTRO =        -0.00500527
  eigenvalues    EBANDS =     -8497.91384690
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.04399572 eV

  energy without entropy =    -1090.03899045  energy(sigma->0) =    -1090.04149308


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




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


    POTLOK:  cpu time    0.9017: real time    0.9019
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    8.3868: real time    8.3892
    CORREC:  cpu time    3.9976: real time    3.9991
    CHARGE:  cpu time    1.2199: real time    1.2202
    --------------------------------------------
      LOOP:  cpu time   14.5439: real time   14.5484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373366E+01  (-0.1402976E+01)
 number of electron     750.0000030 magnetization       1.9999997
 augmentation part      135.7799913 magnetization       0.5847563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78687.26822583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.99570226
  PAW double counting   =     72791.68567826   -75076.59930186
  entropy T*S    EENTRO =        -0.00030150
  eigenvalues    EBANDS =     -8402.97362561
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.41736208 eV

  energy without entropy =    -1091.41706059  energy(sigma->0) =    -1091.41721133


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




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


    POTLOK:  cpu time    0.8995: real time    0.9000
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    8.3349: real time    8.3376
    CORREC:  cpu time    3.9933: real time    3.9949
    CHARGE:  cpu time    1.2333: real time    1.2337
    --------------------------------------------
      LOOP:  cpu time   14.4992: real time   14.5041

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1294655E+01  (-0.4425156E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8732336 magnetization       0.4952543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78595.42315988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.24842456
  PAW double counting   =     72753.64599275   -75035.07000942
  entropy T*S    EENTRO =        -0.00000742
  eigenvalues    EBANDS =     -8496.27106975
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.12270727 eV

  energy without entropy =    -1090.12269985  energy(sigma->0) =    -1090.12270356


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




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


    POTLOK:  cpu time    0.8998: real time    0.9000
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3548: real time    8.3574
    CORREC:  cpu time    3.9843: real time    3.9857
    CHARGE:  cpu time    1.2236: real time    1.2239
    --------------------------------------------
      LOOP:  cpu time   14.5003: real time   14.5048

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2382934E+00  (-0.1048153E+00)
 number of electron     750.0000030 magnetization       1.9999833
 augmentation part      135.7776342 magnetization       0.5857937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78734.24816638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.51231017
  PAW double counting   =     72813.12267894   -75099.80840836
  entropy T*S    EENTRO =        -0.00001133
  eigenvalues    EBANDS =     -8353.21023681
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.88441389 eV

  energy without entropy =    -1089.88440256  energy(sigma->0) =    -1089.88440823


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




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


    POTLOK:  cpu time    0.8958: real time    0.8971
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    8.3281: real time    8.3308
    CORREC:  cpu time    4.0328: real time    4.0338
    CHARGE:  cpu time    1.2240: real time    1.2243
    --------------------------------------------
      LOOP:  cpu time   14.5194: real time   14.5284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1595717E+00  (-0.4160108E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8326660 magnetization       0.5334393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78593.86995299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.22693154
  PAW double counting   =     72752.85152644   -75034.14973281
  entropy T*S    EENTRO =        -0.00550728
  eigenvalues    EBANDS =     -8497.85016239
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.04398557 eV

  energy without entropy =    -1090.03847829  energy(sigma->0) =    -1090.04123193


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




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


    POTLOK:  cpu time    0.9010: real time    0.9014
    SETDIJ:  cpu time    0.0363: real time    0.0363
    TRIAL :  cpu time    8.3820: real time    8.3845
    CORREC:  cpu time    3.9946: real time    3.9984
    CHARGE:  cpu time    1.2435: real time    1.2440
    --------------------------------------------
      LOOP:  cpu time   14.5581: real time   14.5654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1576291E+01  (-0.2156049E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8045559 magnetization       0.5611536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78673.14621724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.86133965
  PAW double counting   =     72785.52346991   -75069.91445389
  entropy T*S    EENTRO =        -0.00470542
  eigenvalues    EBANDS =     -8417.68632322
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.62027610 eV

  energy without entropy =    -1091.61557067  energy(sigma->0) =    -1091.61792339


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




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


    POTLOK:  cpu time    0.8996: real time    0.8998
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3467: real time    8.3493
    CORREC:  cpu time    3.9816: real time    3.9828
    CHARGE:  cpu time    1.2302: real time    1.2310
    --------------------------------------------
      LOOP:  cpu time   14.4955: real time   14.5003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2392858E+00  (-0.1266009E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8695055 magnetization       0.4978685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78630.42831785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.50121731
  PAW double counting   =     72767.61717621   -75050.41409123
  entropy T*S    EENTRO =        -0.00068528
  eigenvalues    EBANDS =     -8461.39968530
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.38099031 eV

  energy without entropy =    -1091.38030503  energy(sigma->0) =    -1091.38064767


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




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


    POTLOK:  cpu time    0.8994: real time    0.9000
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3592: real time    8.3617
    CORREC:  cpu time    4.0075: real time    4.0106
    CHARGE:  cpu time    1.2261: real time    1.2267
    --------------------------------------------
      LOOP:  cpu time   14.5300: real time   14.5364

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1325465E+01  (-0.7611822E+00)
 number of electron     750.0000030 magnetization       1.9999999
 augmentation part      135.7800648 magnetization       0.5846740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78730.18409366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.45665343
  PAW double counting   =     72811.04713522   -75097.53220287
  entropy T*S    EENTRO =        -0.00032902
  eigenvalues    EBANDS =     -8357.58974771
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.05552489 eV

  energy without entropy =    -1090.05519587  energy(sigma->0) =    -1090.05536038


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




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


    POTLOK:  cpu time    0.9004: real time    0.9006
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3688: real time    8.3711
    CORREC:  cpu time    3.9714: real time    3.9731
    CHARGE:  cpu time    1.2322: real time    1.2327
    --------------------------------------------
      LOOP:  cpu time   14.5103: real time   14.5149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6631823E-01  (-0.3288851E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8671715 magnetization       0.5000106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78595.56841082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.25145181
  PAW double counting   =     72753.70621558   -75035.12247234
  entropy T*S    EENTRO =        -0.00126642
  eigenvalues    EBANDS =     -8496.13571429
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.12184312 eV

  energy without entropy =    -1090.12057670  energy(sigma->0) =    -1090.12120991


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




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


    POTLOK:  cpu time    0.9004: real time    0.9006
    SETDIJ:  cpu time    0.0375: real time    0.0375
    TRIAL :  cpu time    8.4418: real time    8.4444
    CORREC:  cpu time    3.9813: real time    3.9830
    CHARGE:  cpu time    1.2196: real time    1.2199
    --------------------------------------------
      LOOP:  cpu time   14.5812: real time   14.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8098610E-01  (-0.1789158E+01)
 number of electron     750.0000030 magnetization       1.9999854
 augmentation part      135.7774992 magnetization       0.5860490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78726.76025642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.41650229
  PAW double counting   =     72809.42909037   -75095.77908935
  entropy T*S    EENTRO =        -0.00000716
  eigenvalues    EBANDS =     -8361.25522567
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.20282922 eV

  energy without entropy =    -1090.20282206  energy(sigma->0) =    -1090.20282564


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




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


    POTLOK:  cpu time    0.9020: real time    0.9022
    SETDIJ:  cpu time    0.0371: real time    0.0371
    TRIAL :  cpu time    8.2922: real time    8.2947
    CORREC:  cpu time    3.9650: real time    3.9662
    CHARGE:  cpu time    1.1444: real time    1.2107
    --------------------------------------------
      LOOP:  cpu time   14.3429: real time   14.4132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1756186E+00  (-0.3315995E-01)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.7936269 magnetization       0.5720431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78593.78229851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.22798083
  PAW double counting   =     72752.81983188   -75034.09581176
  entropy T*S    EENTRO =        -0.00329671
  eigenvalues    EBANDS =     -8497.94432187
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.02721063 eV

  energy without entropy =    -1090.02391392  energy(sigma->0) =    -1090.02556227


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




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


    POTLOK:  cpu time    0.9169: real time    0.9173
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    8.3869: real time    8.3899
    CORREC:  cpu time    3.9839: real time    3.9853
    CHARGE:  cpu time    1.2217: real time    1.2223
    --------------------------------------------
      LOOP:  cpu time   14.5471: real time   14.5526

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8897017E+00  (-0.2148215E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8723690 magnetization       0.4957572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78614.14075754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.38338982
  PAW double counting   =     72761.08037888   -75043.25136821
  entropy T*S    EENTRO =        -0.00005866
  eigenvalues    EBANDS =     -8477.73267459
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.91691237 eV

  energy without entropy =    -1090.91685372  energy(sigma->0) =    -1090.91688305


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




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


    POTLOK:  cpu time    0.8983: real time    0.8987
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3160: real time    8.3196
    CORREC:  cpu time    3.9955: real time    3.9971
    CHARGE:  cpu time    1.2370: real time    1.2373
    --------------------------------------------
      LOOP:  cpu time   14.4844: real time   14.4903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1009349E+01  (-0.1696678E+00)
 number of electron     750.0000030 magnetization       1.9999966
 augmentation part      135.7785424 magnetization       0.5856339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78733.66144723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.50192391
  PAW double counting   =     72812.73205954   -75099.37352164
  entropy T*S    EENTRO =        -0.00003725
  eigenvalues    EBANDS =     -8353.85393495
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.90756306 eV

  energy without entropy =    -1089.90752581  energy(sigma->0) =    -1089.90754443


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




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


    POTLOK:  cpu time    0.9008: real time    0.9010
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3147: real time    8.3177
    CORREC:  cpu time    3.9568: real time    3.9583
    CHARGE:  cpu time    1.2329: real time    1.2332
    --------------------------------------------
      LOOP:  cpu time   14.4428: real time   14.4477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1439824E+00  (-0.6129718E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8408199 magnetization       0.5256793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78594.24214493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.23745346
  PAW double counting   =     72753.09963048   -75034.42905916
  entropy T*S    EENTRO =        -0.00508700
  eigenvalues    EBANDS =     -8497.46480401
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.05154544 eV

  energy without entropy =    -1090.04645844  energy(sigma->0) =    -1090.04900194


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




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


    POTLOK:  cpu time    0.9015: real time    0.9021
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3403: real time    8.3427
    CORREC:  cpu time    3.9959: real time    3.9976
    CHARGE:  cpu time    1.2244: real time    1.2247
    --------------------------------------------
      LOOP:  cpu time   14.4995: real time   14.5044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1398533E+01  (-0.7597422E+00)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.7901899 magnetization       0.5754119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78685.62476511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.98116209
  PAW double counting   =     72790.93405618   -75075.78205331
  entropy T*S    EENTRO =        -0.00270212
  eigenvalues    EBANDS =     -8404.70080726
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.45007844 eV

  energy without entropy =    -1091.44737632  energy(sigma->0) =    -1091.44872738


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




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


    POTLOK:  cpu time    0.8946: real time    0.8948
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3084: real time    8.3108
    CORREC:  cpu time    3.9912: real time    3.9930
    CHARGE:  cpu time    1.2116: real time    1.2118
    --------------------------------------------
      LOOP:  cpu time   14.4433: real time   14.4480

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7159370E+00  (-0.1949676E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8720374 magnetization       0.4960012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78609.22244910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.34854391
  PAW double counting   =     72759.11832330   -75041.09496733
  entropy T*S    EENTRO =        -0.00010464
  eigenvalues    EBANDS =     -8482.62830608
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.73414145 eV

  energy without entropy =    -1090.73403680  energy(sigma->0) =    -1090.73408913


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




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


    POTLOK:  cpu time    0.8983: real time    0.8986
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3424: real time    8.3464
    CORREC:  cpu time    3.9872: real time    3.9910
    CHARGE:  cpu time    1.2401: real time    1.2406
    --------------------------------------------
      LOOP:  cpu time   14.5056: real time   14.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8137796E+00  (-0.2092975E+00)
 number of electron     750.0000030 magnetization       1.9999997
 augmentation part      135.7793608 magnetization       0.5852229

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78733.35286708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.49725211
  PAW double counting   =     72812.55777873   -75099.18127966
  entropy T*S    EENTRO =        -0.00017574
  eigenvalues    EBANDS =     -8354.18855731
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.92036187 eV

  energy without entropy =    -1089.92018613  energy(sigma->0) =    -1089.92027400


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




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


    POTLOK:  cpu time    0.8953: real time    0.8955
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3273: real time    8.3303
    CORREC:  cpu time    3.9976: real time    3.9987
    CHARGE:  cpu time    1.2259: real time    1.2262
    --------------------------------------------
      LOOP:  cpu time   14.4835: real time   14.4882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1634319E+00  (-0.1990169E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8659124 magnetization       0.5012893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78594.87614502
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.24510655
  PAW double counting   =     72753.39319253   -75034.76598208
  entropy T*S    EENTRO =        -0.00154919
  eigenvalues    EBANDS =     -8496.82720598
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.08379376 eV

  energy without entropy =    -1090.08224457  energy(sigma->0) =    -1090.08301917


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




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


    POTLOK:  cpu time    0.9119: real time    0.9124
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3154: real time    8.3199
    CORREC:  cpu time    3.9755: real time    3.9841
    CHARGE:  cpu time    1.2256: real time    1.2308
    --------------------------------------------
      LOOP:  cpu time   14.4661: real time   14.4849

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1959071E+00  (-0.1566839E+01)
 number of electron     750.0000030 magnetization       1.9999989
 augmentation part      135.7789323 magnetization       0.5855221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78724.88187930
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.39398828
  PAW double counting   =     72808.52728143   -75094.80844934
  entropy T*S    EENTRO =        -0.00008399
  eigenvalues    EBANDS =     -8363.25650866
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.27970081 eV

  energy without entropy =    -1090.27961682  energy(sigma->0) =    -1090.27965882


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




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


    POTLOK:  cpu time    0.9849: real time    0.9873
    SETDIJ:  cpu time    0.0376: real time    0.0377
    TRIAL :  cpu time    8.2835: real time    8.3141
    CORREC:  cpu time    3.9554: real time    3.9673
    CHARGE:  cpu time    1.2132: real time    1.2247
    --------------------------------------------
      LOOP:  cpu time   14.4754: real time   14.5318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2172247E+00  (-0.8718273E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8361803 magnetization       0.5303046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78594.47915426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.24111693
  PAW double counting   =     72753.21609383   -75034.56466919
  entropy T*S    EENTRO =        -0.00536632
  eigenvalues    EBANDS =     -8497.22319541
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.06247613 eV

  energy without entropy =    -1090.05710981  energy(sigma->0) =    -1090.05979297


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




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


    POTLOK:  cpu time    0.8984: real time    0.9009
    SETDIJ:  cpu time    0.0369: real time    0.0371
    TRIAL :  cpu time    8.3134: real time    8.3236
    CORREC:  cpu time    4.0188: real time    4.0199
    CHARGE:  cpu time    1.2321: real time    1.2326
    --------------------------------------------
      LOOP:  cpu time   14.5005: real time   14.5149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499455E+01  (-0.2746276E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8087764 magnetization       0.5573135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78678.40521684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.91210136
  PAW double counting   =     72787.77701214   -75072.36026565
  entropy T*S    EENTRO =        -0.00505025
  eigenvalues    EBANDS =     -8412.22761202
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.56193137 eV

  energy without entropy =    -1091.55688112  energy(sigma->0) =    -1091.55940625


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




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


    POTLOK:  cpu time    0.9003: real time    0.9005
    SETDIJ:  cpu time    0.0367: real time    0.0368
    TRIAL :  cpu time    8.4114: real time    8.4172
    CORREC:  cpu time    4.0248: real time    4.0262
    CHARGE:  cpu time    1.2242: real time    1.2248
    --------------------------------------------
      LOOP:  cpu time   14.5980: real time   14.6061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6560523E-01  (-0.4255606E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8448217 magnetization       0.5219301

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78636.55862967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.55097528
  PAW double counting   =     72770.11567283   -75053.14038694
  entropy T*S    EENTRO =        -0.00477549
  eigenvalues    EBANDS =     -8455.20632336
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.49632614 eV

  energy without entropy =    -1091.49155065  energy(sigma->0) =    -1091.49393840


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




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


    POTLOK:  cpu time    0.8993: real time    0.9049
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3210: real time    8.3244
    CORREC:  cpu time    3.9731: real time    3.9744
    CHARGE:  cpu time    1.2436: real time    1.2443
    --------------------------------------------
      LOOP:  cpu time   14.4744: real time   14.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1661699E+00  (-0.8757254E+00)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.7925143 magnetization       0.5733541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78691.73360047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.04214026
  PAW double counting   =     72793.61836673   -75078.69342614
  entropy T*S    EENTRO =        -0.00309943
  eigenvalues    EBANDS =     -8398.30627714
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.33015628 eV

  energy without entropy =    -1091.32705685  energy(sigma->0) =    -1091.32860657


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




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


    POTLOK:  cpu time    0.8999: real time    0.9002
    SETDIJ:  cpu time    0.0371: real time    0.0371
    TRIAL :  cpu time    8.3184: real time    8.3212
    CORREC:  cpu time    4.0010: real time    4.0023
    CHARGE:  cpu time    1.2356: real time    1.2360
    --------------------------------------------
      LOOP:  cpu time   14.4927: real time   14.4974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4759931E+00  (-0.1476283E+01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8675324 magnetization       0.5000038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78612.45322117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.37246707
  PAW double counting   =     72760.40581451   -75042.50996368
  entropy T*S    EENTRO =        -0.00122190
  eigenvalues    EBANDS =     -8479.41357641
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.85416315 eV

  energy without entropy =    -1090.85294125  energy(sigma->0) =    -1090.85355220


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




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


    POTLOK:  cpu time    0.8988: real time    0.8991
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3205: real time    8.3303
    CORREC:  cpu time    3.9955: real time    3.9969
    CHARGE:  cpu time    1.2076: real time    1.2096
    --------------------------------------------
      LOOP:  cpu time   14.4600: real time   14.4733

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6633666E+00  (-0.1099901E+01)
 number of electron     750.0000030 magnetization       2.0000000
 augmentation part      135.7810812 magnetization       0.5841614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78727.08840618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3131.42116174
  PAW double counting   =     72809.56954794   -75095.94056112
  entropy T*S    EENTRO =        -0.00056720
  eigenvalues    EBANDS =     -8360.89873302
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.19079656 eV

  energy without entropy =    -1090.19022937  energy(sigma->0) =    -1090.19051297


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




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


    POTLOK:  cpu time    0.8994: real time    0.8997
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3071: real time    8.3097
    CORREC:  cpu time    3.9772: real time    3.9789
    CHARGE:  cpu time    1.2279: real time    1.2282
    --------------------------------------------
      LOOP:  cpu time   14.4495: real time   14.4545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2307239E-01  (-0.2540872E+00)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8168802 magnetization       0.5494473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78596.61063485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.26170291
  PAW double counting   =     72754.14000921   -75035.60293940
  entropy T*S    EENTRO =        -0.00549310
  eigenvalues    EBANDS =     -8495.10271082
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1090.16772418 eV

  energy without entropy =    -1090.16223107  energy(sigma->0) =    -1090.16497762


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




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


    POTLOK:  cpu time    0.9022: real time    0.9024
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    8.3335: real time    8.3396
    CORREC:  cpu time    3.9430: real time    3.9443
    CHARGE:  cpu time    1.2221: real time    1.2226
    --------------------------------------------
      LOOP:  cpu time   14.4384: real time   14.4466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1478481E+01  (-0.5143339E-01)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8257883 magnetization       0.5407172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78648.71286591
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.65006019
  PAW double counting   =     72775.14981416   -75058.63184980
  entropy T*S    EENTRO =        -0.00564093
  eigenvalues    EBANDS =     -8442.84328647
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.64620496 eV

  energy without entropy =    -1091.64056403  energy(sigma->0) =    -1091.64338449


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




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


    POTLOK:  cpu time    0.9166: real time    0.9169
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    8.3144: real time    8.3177
    CORREC:  cpu time    3.9967: real time    3.9984
    CHARGE:  cpu time    1.2295: real time    1.2307
    --------------------------------------------
      LOOP:  cpu time   14.4951: real time   14.5015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3891103E-01  (-0.2798842E-02)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8239846 magnetization       0.5425387

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78662.24341763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76621982
  PAW double counting   =     72780.85194151   -75064.83993414
  entropy T*S    EENTRO =        -0.00563876
  eigenvalues    EBANDS =     -8428.96170059
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68511599 eV

  energy without entropy =    -1091.67947723  energy(sigma->0) =    -1091.68229661


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




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


    POTLOK:  cpu time    0.9071: real time    0.9073
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    8.3316: real time    8.3439
    CORREC:  cpu time    3.9622: real time    3.9637
    CHARGE:  cpu time    1.2232: real time    1.2237
    --------------------------------------------
      LOOP:  cpu time   14.4620: real time   14.4765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2767528E-02  (-0.6158784E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8245580 magnetization       0.5423339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.43392149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.74200021
  PAW double counting   =     72779.66632267   -75063.55106224
  entropy T*S    EENTRO =        -0.00563982
  eigenvalues    EBANDS =     -8431.85299987
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68788351 eV

  energy without entropy =    -1091.68224369  energy(sigma->0) =    -1091.68506360


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




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


    POTLOK:  cpu time    0.8987: real time    0.8989
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.4186: real time    8.4215
    CORREC:  cpu time    3.9864: real time    3.9874
    CHARGE:  cpu time    1.2277: real time    1.2280
    --------------------------------------------
      LOOP:  cpu time   14.5687: real time   14.5732

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6137187E-04  (-0.8436492E-03)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8287822 magnetization       0.5435006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.92836124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.74926251
  PAW double counting   =     72779.92052230   -75063.83361750
  entropy T*S    EENTRO =        -0.00563407
  eigenvalues    EBANDS =     -8431.33752711
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68794489 eV

  energy without entropy =    -1091.68231082  energy(sigma->0) =    -1091.68512785


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




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


    POTLOK:  cpu time    0.8992: real time    0.9000
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3681: real time    8.3752
    CORREC:  cpu time    3.9722: real time    3.9735
    CHARGE:  cpu time    1.2263: real time    1.2269
    --------------------------------------------
      LOOP:  cpu time   14.5037: real time   14.5131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8274349E-03  (-0.1406178E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8288817 magnetization       0.5433978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78660.75111394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.80010580
  PAW double counting   =     72780.93148935   -75065.02161997
  entropy T*S    EENTRO =        -0.00563501
  eigenvalues    EBANDS =     -8430.38941546
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68877232 eV

  energy without entropy =    -1091.68313731  energy(sigma->0) =    -1091.68595481


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




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


    POTLOK:  cpu time    0.9010: real time    0.9012
    SETDIJ:  cpu time    0.0370: real time    0.0370
    TRIAL :  cpu time    8.3268: real time    8.3302
    CORREC:  cpu time   15.8354: real time   15.8591
    CHARGE:  cpu time    1.2177: real time    1.2184
    --------------------------------------------
      LOOP:  cpu time   26.3186: real time   26.3465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1408594E-04  (-0.6197564E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8255873 magnetization       0.5441267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78660.93880072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.80154271
  PAW double counting   =     72781.00761906   -75065.10334934
  entropy T*S    EENTRO =        -0.00563251
  eigenvalues    EBANDS =     -8430.19757908
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68878641 eV

  energy without entropy =    -1091.68315390  energy(sigma->0) =    -1091.68597015


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




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


    POTLOK:  cpu time    0.8995: real time    0.8998
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3284: real time    8.3312
    CORREC:  cpu time    3.9788: real time    3.9801
    CHARGE:  cpu time    1.2281: real time    1.2287
    --------------------------------------------
      LOOP:  cpu time   14.4723: real time   14.4771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2814549E-03  (-0.1518395E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8255515 magnetization       0.5440271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.78306144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76493951
  PAW double counting   =     72780.10282623   -75064.03635701
  entropy T*S    EENTRO =        -0.00563359
  eigenvalues    EBANDS =     -8431.47919862
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68906786 eV

  energy without entropy =    -1091.68343427  energy(sigma->0) =    -1091.68625107


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




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


    POTLOK:  cpu time    0.9110: real time    0.9120
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3280: real time    8.3518
    CORREC:  cpu time    3.9718: real time    3.9731
    CHARGE:  cpu time    1.2230: real time    1.2243
    --------------------------------------------
      LOOP:  cpu time   14.4716: real time   14.4987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1514464E-04  (-0.5046091E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8246853 magnetization       0.5443569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.93384487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76473995
  PAW double counting   =     72780.14404342   -75064.07770507
  entropy T*S    EENTRO =        -0.00563134
  eigenvalues    EBANDS =     -8431.32809882
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68908301 eV

  energy without entropy =    -1091.68345167  energy(sigma->0) =    -1091.68626734


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




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


    POTLOK:  cpu time    0.9010: real time    0.9014
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3236: real time    8.3551
    CORREC:  cpu time    3.9645: real time    3.9656
    CHARGE:  cpu time    1.2288: real time    1.2294
    --------------------------------------------
      LOOP:  cpu time   14.4553: real time   14.4888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5054520E-04  (-0.8592932E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8238711 magnetization       0.5443217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.38896402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.75335039
  PAW double counting   =     72779.82367073   -75063.72454598
  entropy T*S    EENTRO =        -0.00563296
  eigenvalues    EBANDS =     -8431.89442931
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68913355 eV

  energy without entropy =    -1091.68350059  energy(sigma->0) =    -1091.68631707


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




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


    POTLOK:  cpu time    0.8989: real time    0.8991
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    8.3108: real time    8.3263
    CORREC:  cpu time    4.0272: real time    4.0284
    CHARGE:  cpu time    1.2451: real time    1.2461
    --------------------------------------------
      LOOP:  cpu time   14.5197: real time   14.5375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8512419E-04  (-0.1058219E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8236856 magnetization       0.5444514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.40018262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.74246132
  PAW double counting   =     72779.68289839   -75063.56651376
  entropy T*S    EENTRO =        -0.00563190
  eigenvalues    EBANDS =     -8431.88966500
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68921868 eV

  energy without entropy =    -1091.68358677  energy(sigma->0) =    -1091.68640272


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




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


    POTLOK:  cpu time    0.9017: real time    0.9041
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3331: real time    8.3357
    CORREC:  cpu time    3.9721: real time    3.9734
    CHARGE:  cpu time    1.2422: real time    1.2425
    --------------------------------------------
      LOOP:  cpu time   14.4869: real time   14.4932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054676E-04  (-0.1289928E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8239697 magnetization       0.5443518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.20443854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.73986821
  PAW double counting   =     72779.59017556   -75063.46675978
  entropy T*S    EENTRO =        -0.00563286
  eigenvalues    EBANDS =     -8432.08985873
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68922922 eV

  energy without entropy =    -1091.68359636  energy(sigma->0) =    -1091.68641279


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




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


    POTLOK:  cpu time    0.9017: real time    0.9023
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3459: real time    8.3486
    CORREC:  cpu time    3.9796: real time    3.9810
    CHARGE:  cpu time    1.2283: real time    1.2286
    --------------------------------------------
      LOOP:  cpu time   14.4933: real time   14.4979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1295988E-04  (-0.5052638E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8246628 magnetization       0.5445741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.42938970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.74293353
  PAW double counting   =     72779.71139002   -75063.60787079
  entropy T*S    EENTRO =        -0.00563084
  eigenvalues    EBANDS =     -8431.84808836
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68924218 eV

  energy without entropy =    -1091.68361134  energy(sigma->0) =    -1091.68642676


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




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


    POTLOK:  cpu time    0.9002: real time    0.9007
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3356: real time    8.3405
    CORREC:  cpu time    4.0728: real time    4.0743
    CHARGE:  cpu time    1.2211: real time    1.2215
    --------------------------------------------
      LOOP:  cpu time   14.5676: real time   14.5747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5093362E-04  (-0.9492505E-05)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8249345 magnetization       0.5444863

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.41063225
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.74901990
  PAW double counting   =     72779.83789558   -75063.78755805
  entropy T*S    EENTRO =        -0.00563172
  eigenvalues    EBANDS =     -8431.81980343
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68929312 eV

  energy without entropy =    -1091.68366140  energy(sigma->0) =    -1091.68647726


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




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


    POTLOK:  cpu time    0.9004: real time    0.9006
    SETDIJ:  cpu time    0.0366: real time    0.0366
    TRIAL :  cpu time    8.3487: real time    8.3511
    CORREC:  cpu time    3.9951: real time    3.9964
    CHARGE:  cpu time    1.2254: real time    1.2257
    --------------------------------------------
      LOOP:  cpu time   14.5070: real time   14.5112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9662574E-05  (-0.2984661E-05)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8249419 magnetization       0.5445499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.61543766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.75212388
  PAW double counting   =     72779.95220561   -75063.91945842
  entropy T*S    EENTRO =        -0.00563112
  eigenvalues    EBANDS =     -8431.60052044
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68930278 eV

  energy without entropy =    -1091.68367166  energy(sigma->0) =    -1091.68648722


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




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


    POTLOK:  cpu time    0.9026: real time    0.9031
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3199: real time    8.3227
    CORREC:  cpu time    3.9810: real time    3.9825
    CHARGE:  cpu time    1.2253: real time    1.2256
    --------------------------------------------
      LOOP:  cpu time   14.4666: real time   14.4715

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3005989E-05  (-0.2254810E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8255693 magnetization       0.5444914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.55209495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.75237206
  PAW double counting   =     72779.93960603   -75063.90646486
  entropy T*S    EENTRO =        -0.00563193
  eigenvalues    EBANDS =     -8431.66450891
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68930578 eV

  energy without entropy =    -1091.68367386  energy(sigma->0) =    -1091.68648982


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




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


    POTLOK:  cpu time    0.9003: real time    0.9005
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3485: real time    8.4202
    CORREC:  cpu time    3.9836: real time    3.9850
    CHARGE:  cpu time    1.2274: real time    1.2277
    --------------------------------------------
      LOOP:  cpu time   14.4972: real time   14.5708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2233165E-04  (-0.1079773E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8257056 magnetization       0.5446195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.95794602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76279293
  PAW double counting   =     72780.23090131   -75064.22319692
  entropy T*S    EENTRO =        -0.00563082
  eigenvalues    EBANDS =     -8431.24366346
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68932812 eV

  energy without entropy =    -1091.68369729  energy(sigma->0) =    -1091.68651270


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




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


    POTLOK:  cpu time    0.9000: real time    0.9002
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3290: real time    8.3325
    CORREC:  cpu time    3.9657: real time    3.9669
    CHARGE:  cpu time    1.2293: real time    1.2297
    --------------------------------------------
      LOOP:  cpu time   14.4614: real time   14.4668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1101548E-04  (-0.1106843E-05)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8257266 magnetization       0.5445926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.91348214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76574739
  PAW double counting   =     72780.26970317   -75064.26445535
  entropy T*S    EENTRO =        -0.00563115
  eigenvalues    EBANDS =     -8431.28863734
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68933913 eV

  energy without entropy =    -1091.68370798  energy(sigma->0) =    -1091.68652356


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




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


    POTLOK:  cpu time    0.9021: real time    0.9023
    SETDIJ:  cpu time    0.0367: real time    0.0367
    TRIAL :  cpu time    8.3230: real time    8.3260
    CORREC:  cpu time    3.9771: real time    3.9783
    CHARGE:  cpu time    1.2263: real time    1.2268
    --------------------------------------------
      LOOP:  cpu time   14.4658: real time   14.4707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1117514E-05  (-0.1029489E-04)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8252495 magnetization       0.5447789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.96883824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76628651
  PAW double counting   =     72780.29406438   -75064.28951682
  entropy T*S    EENTRO =        -0.00563018
  eigenvalues    EBANDS =     -8431.23312090
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68934025 eV

  energy without entropy =    -1091.68371007  energy(sigma->0) =    -1091.68652516


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




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


    POTLOK:  cpu time    0.9077: real time    0.9080
    SETDIJ:  cpu time    0.0369: real time    0.0370
    TRIAL :  cpu time    8.3144: real time    8.3174
    CORREC:  cpu time    3.9826: real time    3.9839
    CHARGE:  cpu time    1.2257: real time    1.2262
    --------------------------------------------
      LOOP:  cpu time   14.4680: real time   14.4731

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1049906E-04  (-0.5593234E-05)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8250978 magnetization       0.5447708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.78630842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76340575
  PAW double counting   =     72780.19272996   -75064.15653411
  entropy T*S    EENTRO =        -0.00563077
  eigenvalues    EBANDS =     -8431.44442970
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68935075 eV

  energy without entropy =    -1091.68371998  energy(sigma->0) =    -1091.68653537


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




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


    POTLOK:  cpu time    0.9010: real time    0.9013
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3296: real time    8.3324
    CORREC:  cpu time    3.9921: real time    3.9934
    CHARGE:  cpu time    1.2173: real time    1.2178
    --------------------------------------------
      LOOP:  cpu time   14.4776: real time   14.4824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5530776E-05  (-0.5910024E-06)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8250435 magnetization       0.5448055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.85537191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76317541
  PAW double counting   =     72780.20685024   -75064.16005476
  entropy T*S    EENTRO =        -0.00563050
  eigenvalues    EBANDS =     -8431.38574046
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68935628 eV

  energy without entropy =    -1091.68372578  energy(sigma->0) =    -1091.68654103


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




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


    POTLOK:  cpu time    0.8988: real time    0.8991
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3218: real time    8.3259
    CORREC:  cpu time    3.9824: real time    3.9835
    CHARGE:  cpu time    1.2258: real time    1.2264
    --------------------------------------------
      LOOP:  cpu time   14.4662: real time   14.4723

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5764741E-06  (-0.3062035E-05)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8249219 magnetization       0.5448199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.80783615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76256344
  PAW double counting   =     72780.18328078   -75064.13368254
  entropy T*S    EENTRO =        -0.00563093
  eigenvalues    EBANDS =     -8431.43546786
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68935686 eV

  energy without entropy =    -1091.68372593  energy(sigma->0) =    -1091.68654139


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




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


    POTLOK:  cpu time    0.8994: real time    0.8997
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3380: real time    8.3406
    CORREC:  cpu time    3.9975: real time    3.9989
    CHARGE:  cpu time    1.2333: real time    1.2340
    --------------------------------------------
      LOOP:  cpu time   14.5057: real time   14.5106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3067689E-05  (-0.4425136E-05)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8246228 magnetization       0.5449687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.82326808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.76090000
  PAW double counting   =     72780.15959339   -75064.10817103
  entropy T*S    EENTRO =        -0.00563029
  eigenvalues    EBANDS =     -8431.42019924
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68935992 eV

  energy without entropy =    -1091.68372963  energy(sigma->0) =    -1091.68654478


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




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


    POTLOK:  cpu time    0.9045: real time    0.9048
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3472: real time    8.3514
    CORREC:  cpu time    3.9714: real time    3.9727
    CHARGE:  cpu time    1.2315: real time    1.2318
    --------------------------------------------
      LOOP:  cpu time   14.4922: real time   14.4983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4388072E-05  (-0.4203197E-06)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8246287 magnetization       0.5449568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.64769864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.75673825
  PAW double counting   =     72780.04086221   -75063.98025855
  entropy T*S    EENTRO =        -0.00563050
  eigenvalues    EBANDS =     -8431.60079326
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68936431 eV

  energy without entropy =    -1091.68373381  energy(sigma->0) =    -1091.68654906


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




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


    POTLOK:  cpu time    0.8987: real time    0.8989
    SETDIJ:  cpu time    0.0368: real time    0.0368
    TRIAL :  cpu time    8.3757: real time    8.3785
    CORREC:  cpu time    3.9788: real time    3.9833
    CHARGE:  cpu time    1.2335: real time    1.2338
    --------------------------------------------
      LOOP:  cpu time   14.5241: real time   14.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4295944E-06  (-0.8175936E-06)
 number of electron     750.0000029 magnetization       2.0000000
 augmentation part      135.8246194 magnetization       0.5450073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       666.84487229
  Ewald energy   TEWEN  =     31419.97445512
  -Hartree energ DENC   =    -78659.67365452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3130.75673610
  PAW double counting   =     72780.04791404   -75063.98855634
  entropy T*S    EENTRO =        -0.00563019
  eigenvalues    EBANDS =     -8431.57358949
  atomic energy  EATOM  =     53065.92808856
  ---------------------------------------------------
  free energy    TOTEN  =     -1091.68936474 eV

  energy without entropy =    -1091.68373455  energy(sigma->0) =    -1091.68654964


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


  average scaling for gradient   0.5815


 average (electrostatic) potential at core
  the test charge radii are     0.9521  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -41.9806       2 -41.9812       3 -41.9809       4 -41.9798       5 -41.9798
       6 -41.9809       7 -41.3203       8 -41.9332       9 -41.9811      10 -41.9805
      11 -41.9275      12 -41.9275      13 -40.3248      14 -40.3311      15 -40.3143
      16 -40.3147      17 -40.3159      18 -40.3164      19 -40.3311      20 -40.3250
      21 -40.2660      22 -40.3123      23 -40.2587      24 -40.3095      25 -40.3194
      26 -40.3249      27 -40.3114      28 -40.2668      29 -40.3249      30 -40.3196
      31 -40.3248      32 -40.3195      33 -40.3088      34 -40.2592      35 -40.3196
      36 -40.3249      37 -60.0774      38 -60.0788      39 -60.0692      40 -60.0676
      41 -60.0679      42 -60.0705      43 -60.0786      44 -60.0772      45 -60.0699
      46 -60.0679      47 -59.9684      48 -59.9699      49 -60.0787      50 -60.0774
      51 -59.9778      52 -59.9795      53 -60.0773      54 -60.0788      55 -60.0463
      56 -60.0437      57 -60.0674      58 -60.0693      59 -60.0437      60 -60.0463
      61 -57.5579      62 -57.5579      63 -57.5426      64 -57.5404      65 -57.5420
      66 -57.5449      67 -57.5577      68 -57.5578      69 -57.5445      70 -57.5426
      71 -57.5537      72 -57.5547      73 -57.5577      74 -57.5579      75 -57.5578
      76 -57.5587      77 -57.5578      78 -57.5578      79 -57.5464      80 -57.5445
      81 -57.5399      82 -57.5429      83 -57.5445      84 -57.5464      85 -57.4078
      86 -57.4087      87 -57.3872      88 -57.3876      89 -57.3893      90 -57.3898
      91 -57.4086      92 -57.4078      93 -57.3792      94 -57.3901      95 -57.3760
      96 -57.3864      97 -57.4032      98 -57.4051      99 -57.3892     100 -57.3797
     101 -57.4051     102 -57.4033     103 -57.4051     104 -57.4033     105 -57.3857
     106 -57.3764     107 -57.4032     108 -57.4051     109 -78.7893     110 -78.7914
     111 -78.7833     112 -78.7873     113 -78.7885     114 -78.7826     115 -78.7911
     116 -78.7889     117 -78.7776     118 -78.7791     119 -78.6028     120 -78.7956
     121 -78.7922     122 -78.7909     123 -78.6162     124 -78.8020     125 -78.7921
     126 -78.7908     127 -78.7479     128 -78.7503     129 -78.7773     130 -78.7789
     131 -78.7480     132 -78.7502     133 -78.7773     134 -78.7791     135 -78.7924
     136 -78.7909     137 -78.7782     138 -78.7792     139 -78.7919     140 -78.7907
     141 -78.6137     142 -78.8034     143 -78.7891     144 -78.7913     145 -78.7480
     146 -78.7503     147 -78.7824     148 -78.7878     149 -78.6053     150 -78.7941
     151 -78.7874     152 -78.7831     153 -78.7479     154 -78.7503     155 -78.7913
     156 -78.7893     157 -79.0009
 
 
 
 E-fermi :  -4.1273     XC(G=0):  -4.0122     alpha+bet : -2.6972


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4122      1.00000
      2     -25.4090      1.00000
      3     -25.4088      1.00000
      4     -25.4058      1.00000
      5     -25.3736      1.00000
      6     -25.3484      1.00000
      7     -25.2650      1.00000
      8     -25.2634      1.00000
      9     -25.2602      1.00000
     10     -25.2578      1.00000
     11     -25.2445      1.00000
     12     -25.2418      1.00000
     13     -25.2387      1.00000
     14     -25.2371      1.00000
     15     -25.2251      1.00000
     16     -25.2071      1.00000
     17     -25.2057      1.00000
     18     -25.1860      1.00000
     19     -25.1525      1.00000
     20     -25.1494      1.00000
     21     -25.1492      1.00000
     22     -25.1455      1.00000
     23     -25.1150      1.00000
     24     -25.0934      1.00000
     25     -23.1514      1.00000
     26     -23.1497      1.00000
     27     -23.1495      1.00000
     28     -23.1477      1.00000
     29     -23.1132      1.00000
     30     -23.0985      1.00000
     31     -23.0048      1.00000
     32     -23.0041      1.00000
     33     -23.0019      1.00000
     34     -23.0009      1.00000
     35     -22.9871      1.00000
     36     -22.9862      1.00000
     37     -22.9839      1.00000
     38     -22.9832      1.00000
     39     -22.9652      1.00000
     40     -22.9593      1.00000
     41     -22.9515      1.00000
     42     -22.9430      1.00000
     43     -22.9201      1.00000
     44     -22.9182      1.00000
     45     -22.9179      1.00000
     46     -22.9162      1.00000
     47     -22.8830      1.00000
     48     -22.8710      1.00000
     49     -21.6174      1.00000
     50     -19.9615      1.00000
     51     -19.9524      1.00000
     52     -19.9510      1.00000
     53     -19.9505      1.00000
     54     -19.9348      1.00000
     55     -19.9304      1.00000
     56     -19.9294      1.00000
     57     -19.9277      1.00000
     58     -17.4732      1.00000
     59     -17.4684      1.00000
     60     -17.4554      1.00000
     61     -17.4443      1.00000
     62     -17.4323      1.00000
     63     -17.4313      1.00000
     64     -17.4298      1.00000
     65     -17.4265      1.00000
     66     -17.4258      1.00000
     67     -17.4110      1.00000
     68     -17.4088      1.00000
     69     -17.4061      1.00000
     70     -17.4044      1.00000
     71     -17.3983      1.00000
     72     -17.3950      1.00000
     73     -17.3860      1.00000
     74     -14.4004      1.00000
     75     -14.3923      1.00000
     76     -14.3733      1.00000
     77     -14.3662      1.00000
     78     -14.3293      1.00000
     79     -14.2674      1.00000
     80     -14.2594      1.00000
     81     -14.2583      1.00000
     82     -14.2563      1.00000
     83     -14.2445      1.00000
     84     -14.2364      1.00000
     85     -14.2349      1.00000
     86     -14.2342      1.00000
     87     -14.2223      1.00000
     88     -14.2172      1.00000
     89     -14.2104      1.00000
     90     -14.0531      1.00000
     91     -13.7796      1.00000
     92     -13.7622      1.00000
     93     -13.7344      1.00000
     94     -13.6532      1.00000
     95     -13.6500      1.00000
     96     -13.6185      1.00000
     97     -13.6137      1.00000
     98     -12.0447      1.00000
     99     -12.0063      1.00000
    100     -11.9150      1.00000
    101     -11.9129      1.00000
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    455       2.9752      0.00000
    456       3.0287      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4082      1.00000
      2     -25.4051      1.00000
      3     -25.4048      1.00000
      4     -25.4018      1.00000
      5     -25.3735      1.00000
      6     -25.3073      1.00000
      7     -25.2612      1.00000
      8     -25.2596      1.00000
      9     -25.2562      1.00000
     10     -25.2539      1.00000
     11     -25.2404      1.00000
     12     -25.2377      1.00000
     13     -25.2346      1.00000
     14     -25.2330      1.00000
     15     -25.2249      1.00000
     16     -25.2070      1.00000
     17     -25.1649      1.00000
     18     -25.1485      1.00000
     19     -25.1453      1.00000
     20     -25.1452      1.00000
     21     -25.1449      1.00000
     22     -25.1415      1.00000
     23     -25.1149      1.00000
     24     -25.0520      1.00000
     25     -23.1463      1.00000
     26     -23.1446      1.00000
     27     -23.1445      1.00000
     28     -23.1427      1.00000
     29     -23.1131      1.00000
     30     -23.0460      1.00000
     31     -22.9998      1.00000
     32     -22.9991      1.00000
     33     -22.9969      1.00000
     34     -22.9959      1.00000
     35     -22.9819      1.00000
     36     -22.9810      1.00000
     37     -22.9786      1.00000
     38     -22.9778      1.00000
     39     -22.9651      1.00000
     40     -22.9514      1.00000
     41     -22.9150      1.00000
     42     -22.9130      1.00000
     43     -22.9128      1.00000
     44     -22.9111      1.00000
     45     -22.9072      1.00000
     46     -22.8907      1.00000
     47     -22.8829      1.00000
     48     -22.8185      1.00000
     49     -19.9604      1.00000
     50     -19.9516      1.00000
     51     -19.9502      1.00000
     52     -19.9497      1.00000
     53     -19.9303      1.00000
     54     -19.9255      1.00000
     55     -19.9245      1.00000
     56     -19.9228      1.00000
     57     -19.2942      1.00000
     58     -17.4710      1.00000
     59     -17.4670      1.00000
     60     -17.4528      1.00000
     61     -17.4424      1.00000
     62     -17.4305      1.00000
     63     -17.4295      1.00000
     64     -17.4259      1.00000
     65     -17.4251      1.00000
     66     -17.4184      1.00000
     67     -17.4080      1.00000
     68     -17.4058      1.00000
     69     -17.4043      1.00000
     70     -17.4016      1.00000
     71     -17.3866      1.00000
     72     -17.3833      1.00000
     73     -17.3750      1.00000
     74     -14.3977      1.00000
     75     -14.3908      1.00000
     76     -14.3711      1.00000
     77     -14.3629      1.00000
     78     -14.3176      1.00000
     79     -14.2657      1.00000
     80     -14.2582      1.00000
     81     -14.2569      1.00000
     82     -14.2546      1.00000
     83     -14.2405      1.00000
     84     -14.2345      1.00000
     85     -14.2319      1.00000
     86     -14.2300      1.00000
     87     -14.2116      1.00000
     88     -14.2069      1.00000
     89     -14.2018      1.00000
     90     -14.0428      1.00000
     91     -13.7771      1.00000
     92     -13.7524      1.00000
     93     -13.7145      1.00000
     94     -13.6506      1.00000
     95     -13.6473      1.00000
     96     -13.6009      1.00000
     97     -13.5960      1.00000
     98     -12.0418      1.00000
     99     -12.0015      1.00000
    100     -11.9120      1.00000
    101     -11.9072      1.00000
    102     -11.8451      1.00000
    103     -11.6645      1.00000
    104     -11.6535      1.00000
    105     -11.6343      1.00000
    106     -11.6225      1.00000
    107     -11.6103      1.00000
    108     -11.6084      1.00000
    109     -11.6013      1.00000
    110     -11.5828      1.00000
    111     -11.5150      1.00000
    112     -11.4861      1.00000
    113     -11.4553      1.00000
    114     -11.4099      1.00000
    115     -11.4011      1.00000
    116     -11.3963      1.00000
    117     -11.2138      1.00000
    118     -11.1561      1.00000
    119     -11.1428      1.00000
    120     -11.1413      1.00000
    121     -11.0830      1.00000
    122     -11.0657      1.00000
    123     -11.0571      1.00000
    124     -11.0357      1.00000
    125     -11.0227      1.00000
    126     -11.0161      1.00000
    127     -10.9857      1.00000
    128     -10.9807      1.00000
    129     -10.8969      1.00000
    130     -10.8893      1.00000
    131     -10.8526      1.00000
    132     -10.8472      1.00000
    133     -10.6767      1.00000
    134     -10.6706      1.00000
    135     -10.6678      1.00000
    136     -10.6442      1.00000
    137     -10.6405      1.00000
    138     -10.1937      1.00000
    139     -10.1877      1.00000
    140     -10.1613      1.00000
    141     -10.1561      1.00000
    142     -10.1302      1.00000
    143     -10.1202      1.00000
    144     -10.1197      1.00000
    145     -10.1181      1.00000
    146     -10.1106      1.00000
    147     -10.1087      1.00000
    148     -10.1058      1.00000
    149     -10.1048      1.00000
    150     -10.1003      1.00000
    151     -10.0950      1.00000
    152     -10.0834      1.00000
    153     -10.0761      1.00000
    154     -10.0751      1.00000
    155     -10.0548      1.00000
    156     -10.0517      1.00000
    157     -10.0450      1.00000
    158     -10.0299      1.00000
    159     -10.0198      1.00000
    160     -10.0091      1.00000
    161      -9.9996      1.00000
    162      -9.9950      1.00000
    163      -9.9842      1.00000
    164      -9.9501      1.00000
    165      -9.9443      1.00000
    166      -9.9300      1.00000
    167      -9.8365      1.00000
    168      -9.7844      1.00000
    169      -9.7690      1.00000
    170      -9.7186      1.00000
    171      -9.7016      1.00000
    172      -9.6955      1.00000
    173      -9.5992      1.00000
    174      -9.5799      1.00000
    175      -9.5795      1.00000
    176      -9.5744      1.00000
    177      -9.5471      1.00000
    178      -9.5276      1.00000
    179      -9.5266      1.00000
    180      -9.5145      1.00000
    181      -9.5136      1.00000
    182      -9.4449      1.00000
    183      -9.4439      1.00000
    184      -9.4383      1.00000
    185      -9.4345      1.00000
    186      -9.4327      1.00000
    187      -9.4110      1.00000
    188      -9.4101      1.00000
    189      -9.3995      1.00000
    190      -9.3826      1.00000
    191      -9.3626      1.00000
    192      -9.3431      1.00000
    193      -9.3417      1.00000
    194      -9.3408      1.00000
    195      -9.3394      1.00000
    196      -9.3390      1.00000
    197      -9.3387      1.00000
    198      -9.3361      1.00000
    199      -9.3330      1.00000
    200      -9.3299      1.00000
    201      -9.3043      1.00000
    202      -9.3013      1.00000
    203      -9.2982      1.00000
    204      -9.2950      1.00000
    205      -9.2930      1.00000
    206      -9.2868      1.00000
    207      -9.2620      1.00000
    208      -9.2374      1.00000
    209      -9.1949      1.00000
    210      -9.1568      1.00000
    211      -9.1455      1.00000
    212      -9.1402      1.00000
    213      -9.1396      1.00000
    214      -9.1255      1.00000
    215      -9.1113      1.00000
    216      -9.1028      1.00000
    217      -9.0617      1.00000
    218      -9.0462      1.00000
    219      -9.0390      1.00000
    220      -9.0023      1.00000
    221      -8.9982      1.00000
    222      -8.9961      1.00000
    223      -8.9702      1.00000
    224      -8.9691      1.00000
    225      -8.9555      1.00000
    226      -8.9548      1.00000
    227      -8.9532      1.00000
    228      -8.9531      1.00000
    229      -8.9448      1.00000
    230      -8.9362      1.00000
    231      -8.9228      1.00000
    232      -8.9144      1.00000
    233      -8.9110      1.00000
    234      -8.9052      1.00000
    235      -8.8841      1.00000
    236      -8.8686      1.00000
    237      -8.8589      1.00000
    238      -8.8469      1.00000
    239      -8.8451      1.00000
    240      -8.8417      1.00000
    241      -8.8255      1.00000
    242      -8.8227      1.00000
    243      -8.7714      1.00000
    244      -8.7434      1.00000
    245      -8.7197      1.00000
    246      -8.6810      1.00000
    247      -8.6684      1.00000
    248      -8.6051      1.00000
    249      -8.6012      1.00000
    250      -8.6009      1.00000
    251      -8.5921      1.00000
    252      -8.5801      1.00000
    253      -8.5720      1.00000
    254      -8.5301      1.00000
    255      -8.4314      1.00000
    256      -8.0462      1.00000
    257      -7.8206      1.00000
    258      -7.8172      1.00000
    259      -7.7642      1.00000
    260      -7.7544      1.00000
    261      -7.7356      1.00000
    262      -7.7189      1.00000
    263      -7.6961      1.00000
    264      -7.6938      1.00000
    265      -7.5996      1.00000
    266      -7.5805      1.00000
    267      -7.4587      1.00000
    268      -7.3374      1.00000
    269      -7.3050      1.00000
    270      -7.2915      1.00000
    271      -7.2846      1.00000
    272      -7.2738      1.00000
    273      -7.1522      1.00000
    274      -7.1501      1.00000
    275      -7.1478      1.00000
    276      -7.1325      1.00000
    277      -7.1227      1.00000
    278      -7.1184      1.00000
    279      -7.1108      1.00000
    280      -7.1105      1.00000
    281      -7.1100      1.00000
    282      -7.0681      1.00000
    283      -7.0575      1.00000
    284      -7.0516      1.00000
    285      -7.0145      1.00000
    286      -6.9953      1.00000
    287      -6.9767      1.00000
    288      -6.9713      1.00000
    289      -6.9629      1.00000
    290      -6.8827      1.00000
    291      -6.8456      1.00000
    292      -6.2052      1.00000
    293      -6.1920      1.00000
    294      -6.1577      1.00000
    295      -6.0155      1.00000
    296      -5.8744      1.00000
    297      -5.8700      1.00000
    298      -5.8698      1.00000
    299      -5.8634      1.00000
    300      -5.8360      1.00000
    301      -5.7966      1.00000
    302      -5.7906      1.00000
    303      -5.7681      1.00000
    304      -5.7657      1.00000
    305      -5.7649      1.00000
    306      -5.7636      1.00000
    307      -5.7619      1.00000
    308      -5.7397      1.00000
    309      -5.7357      1.00000
    310      -5.6843      1.00000
    311      -5.6785      1.00000
    312      -5.6624      1.00000
    313      -5.6612      1.00000
    314      -5.6427      1.00000
    315      -5.6099      1.00000
    316      -5.5999      1.00000
    317      -5.5995      1.00000
    318      -5.5990      1.00000
    319      -5.5717      1.00000
    320      -5.5494      1.00000
    321      -5.5475      1.00000
    322      -5.5383      1.00000
    323      -5.5341      1.00000
    324      -5.5036      1.00000
    325      -5.4883      1.00000
    326      -5.4559      1.00000
    327      -5.3983      1.00000
    328      -5.1322      1.00000
    329      -5.1155      1.00000
    330      -5.1100      1.00000
    331      -5.1093      1.00000
    332      -5.1013      1.00000
    333      -5.0998      1.00000
    334      -5.0981      1.00000
    335      -5.0919      1.00000
    336      -5.0702      1.00000
    337      -5.0687      1.00000
    338      -5.0673      1.00000
    339      -5.0629      1.00000
    340      -5.0553      1.00000
    341      -5.0555      1.00000
    342      -5.0380      1.00000
    343      -5.0213      1.00000
    344      -5.0032      1.00000
    345      -4.9393      1.00000
    346      -4.9322      1.00000
    347      -4.9073      1.00000
    348      -4.8969      1.00000
    349      -4.8781      1.00000
    350      -4.8779      1.00000
    351      -4.8733      1.00000
    352      -4.8728      1.00000
    353      -4.8665      1.00000
    354      -4.8386      1.00000
    355      -4.8235      1.00000
    356      -4.8229      1.00000
    357      -4.8057      1.00000
    358      -4.8029      1.00000
    359      -4.7967      1.00000
    360      -4.7846      1.00000
    361      -4.7739      1.00000
    362      -4.7669      1.00000
    363      -4.4973      1.00000
    364      -4.4847      1.00000
    365      -4.4845      1.00000
    366      -4.4805      1.00000
    367      -4.4485      1.00000
    368      -4.4301      1.00000
    369      -4.4135      1.00000
    370      -4.4007      1.00000
    371      -4.3554      1.00000
    372      -4.1895      1.00000
    373      -4.1755      1.00000
    374      -4.1255      0.52569
    375      -4.1271      0.47431
    376      -3.5005      0.00000
    377      -0.8520      0.00000
    378      -0.8368      0.00000
    379      -0.7964      0.00000
    380      -0.7906      0.00000
    381      -0.7651      0.00000
    382      -0.7581      0.00000
    383      -0.7576      0.00000
    384      -0.7525      0.00000
    385      -0.7517      0.00000
    386      -0.7126      0.00000
    387      -0.7115      0.00000
    388      -0.7019      0.00000
    389      -0.6702      0.00000
    390      -0.5726      0.00000
    391      -0.5716      0.00000
    392      -0.5389      0.00000
    393      -0.0146      0.00000
    394       0.0654      0.00000
    395       0.0730      0.00000
    396       0.1114      0.00000
    397       0.1633      0.00000
    398       0.1733      0.00000
    399       0.2332      0.00000
    400       0.2422      0.00000
    401       0.2901      0.00000
    402       0.2955      0.00000
    403       0.3027      0.00000
    404       0.3345      0.00000
    405       0.3541      0.00000
    406       0.3608      0.00000
    407       0.4049      0.00000
    408       0.4984      0.00000
    409       0.5002      0.00000
    410       0.5153      0.00000
    411       0.5236      0.00000
    412       0.5309      0.00000
    413       0.5402      0.00000
    414       0.5469      0.00000
    415       0.5535      0.00000
    416       0.8076      0.00000
    417       0.9805      0.00000
    418       1.4556      0.00000
    419       1.5903      0.00000
    420       1.9268      0.00000
    421       1.9275      0.00000
    422       1.9672      0.00000
    423       2.0930      0.00000
    424       2.1100      0.00000
    425       2.1847      0.00000
    426       2.1930      0.00000
    427       2.2788      0.00000
    428       2.2839      0.00000
    429       2.3195      0.00000
    430       2.3696      0.00000
    431       2.3786      0.00000
    432       2.4044      0.00000
    433       2.4323      0.00000
    434       2.4401      0.00000
    435       2.4663      0.00000
    436       2.4691      0.00000
    437       2.4725      0.00000
    438       2.4740      0.00000
    439       2.5222      0.00000
    440       2.5454      0.00000
    441       2.5472      0.00000
    442       2.5631      0.00000
    443       2.5686      0.00000
    444       2.5760      0.00000
    445       2.6177      0.00000
    446       2.8064      0.00000
    447       2.8140      0.00000
    448       2.8190      0.00000
    449       2.8387      0.00000
    450       2.8396      0.00000
    451       2.8591      0.00000
    452       2.9161      0.00000
    453       2.9471      0.00000
    454       2.9542      0.00000
    455       2.9660      0.00000
    456       2.9713      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
-14.507   0.000   0.000  -0.001   0.000 -14.610   0.000   0.000
  0.000 -14.229   0.007  -0.000   0.005   0.000 -14.347   0.007
  0.000   0.007 -14.309   0.000   0.177   0.000   0.007 -14.423
 -0.001  -0.000   0.000 -14.507   0.000  -0.001  -0.000   0.000
  0.000   0.005   0.177   0.000 -14.513   0.000   0.005   0.167
-14.610   0.000   0.000  -0.001   0.000 -14.654   0.000   0.000
  0.000 -14.347   0.007  -0.000   0.005   0.000 -14.404   0.006
  0.000   0.007 -14.423   0.000   0.167   0.000   0.006 -14.476
 -0.001  -0.000   0.000 -14.610   0.000  -0.001  -0.000   0.000
  0.000   0.005   0.167   0.000 -14.616   0.000   0.005   0.158
  0.000  -0.000  -0.007  -0.000   0.012   0.000  -0.000  -0.006
  0.000  -0.000  -0.009  -0.000   0.016   0.000  -0.000  -0.008
 -0.020   0.000  -0.000  -0.000  -0.000  -0.018   0.000  -0.000
 -0.000   0.000   0.000  -0.020   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.012   0.000  -0.020   0.000  -0.000   0.010
 -0.022   0.000  -0.000  -0.000  -0.000  -0.020   0.000  -0.000
 -0.000   0.000   0.000  -0.022   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.013   0.000  -0.023   0.000  -0.000   0.012
 pseudopotential strength for first ion, spin component:           2
-14.505   0.000   0.000  -0.001   0.000 -14.608   0.000   0.000
  0.000 -14.226   0.008  -0.000   0.006   0.000 -14.345   0.008
  0.000   0.008 -14.304   0.000   0.178   0.000   0.008 -14.418
 -0.001  -0.000   0.000 -14.505   0.000  -0.001  -0.000   0.000
  0.000   0.006   0.178   0.000 -14.510   0.000   0.006   0.169
-14.608   0.000   0.000  -0.001   0.000 -14.652   0.000   0.000
  0.000 -14.345   0.008  -0.000   0.006   0.000 -14.402   0.008
  0.000   0.008 -14.418   0.000   0.169   0.000   0.008 -14.471
 -0.001  -0.000   0.000 -14.608   0.000  -0.001  -0.000   0.000
  0.000   0.006   0.169   0.000 -14.613   0.000   0.005   0.160
  0.000  -0.000  -0.007  -0.000   0.012   0.000  -0.000  -0.006
  0.000  -0.000  -0.010  -0.000   0.017   0.000  -0.000  -0.009
 -0.020   0.000  -0.000  -0.000  -0.000  -0.018   0.000  -0.000
 -0.000   0.000   0.000  -0.020   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.012   0.000  -0.020   0.000  -0.000   0.010
 -0.022   0.000  -0.000  -0.000  -0.000  -0.020   0.000  -0.000
 -0.000   0.000   0.000  -0.022   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.013   0.000  -0.023   0.000  -0.000   0.012
 total augmentation occupancy for first ion, spin component:           1
  2.638   0.003   0.006   0.006   0.004  -0.627  -0.003  -0.005  -0.007  -0.003   0.001  -0.000  -0.223  -0.001   0.001   0.022
  0.003   3.834   1.721   0.003   0.966  -0.003  -1.758  -1.645  -0.003  -0.921  -0.019   0.009  -0.003  -0.005   0.005   0.001
  0.006   1.721   7.275  -0.000   2.501  -0.005  -1.645  -5.095   0.000  -2.303  -0.608   0.148  -0.006   0.003   0.024   0.001
  0.006   0.003  -0.000   2.643  -0.000  -0.007  -0.003   0.000  -0.630   0.000  -0.001   0.000  -0.001  -0.230  -0.000   0.001
  0.004   0.966   2.501  -0.000   4.403  -0.003  -0.921  -2.303   0.000  -2.450   1.055  -0.256  -0.004   0.002  -0.056   0.001
 -0.627  -0.003  -0.005  -0.007  -0.003   0.619   0.003   0.005   0.008   0.003  -0.002   0.000   0.230   0.001  -0.001  -0.038
 -0.003  -1.758  -1.645  -0.003  -0.921   0.003   1.683   1.570   0.003   0.877   0.020  -0.009   0.003   0.005  -0.004  -0.001
 -0.005  -1.645  -5.095   0.000  -2.303   0.005   1.570   4.913  -0.000   2.116   0.577  -0.178   0.006  -0.003  -0.037  -0.001
 -0.007  -0.003   0.000  -0.630   0.000   0.008   0.003  -0.000   0.621  -0.000   0.001  -0.000   0.001   0.236   0.000  -0.000
 -0.003  -0.921  -2.303   0.000  -2.450   0.003   0.877   2.116  -0.000   2.484  -1.003   0.308   0.004  -0.002   0.077  -0.001
  0.001  -0.019  -0.608  -0.001   1.055  -0.002   0.020   0.577   0.001  -1.003   2.489  -0.686  -0.001  -0.000   0.217   0.000
 -0.000   0.009   0.148   0.000  -0.256   0.000  -0.009  -0.178  -0.000   0.308  -0.686   0.222   0.000   0.000  -0.045  -0.000
 -0.223  -0.003  -0.006  -0.001  -0.004   0.230   0.003   0.006   0.001   0.004  -0.001   0.000   0.466   0.002  -0.000  -0.109
 -0.001  -0.005   0.003  -0.230   0.002   0.001   0.005  -0.003   0.236  -0.002  -0.000   0.000   0.002   0.466   0.000  -0.001
  0.001   0.005   0.024  -0.000  -0.056  -0.001  -0.004  -0.037   0.000   0.077   0.217  -0.045  -0.000   0.000   0.097   0.000
  0.022   0.001   0.001   0.001   0.001  -0.038  -0.001  -0.001  -0.000  -0.001   0.000  -0.000  -0.109  -0.001   0.000   0.029
  0.001   0.001  -0.001   0.023  -0.000  -0.000  -0.001   0.001  -0.039   0.000   0.000  -0.000  -0.001  -0.109  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.001   0.000  -0.000   0.006  -0.000  -0.012  -0.056   0.014   0.000  -0.000  -0.021  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001  -0.001  -0.000  -0.001  -0.000   0.000   0.001   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000
 -0.001   0.009   0.019   0.000   0.011   0.000  -0.007  -0.015  -0.000  -0.009   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.019   0.047   0.001   0.026   0.001  -0.015  -0.038  -0.000  -0.022   0.000   0.000   0.001  -0.000  -0.000  -0.000
 -0.000   0.000   0.001   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   0.011   0.026   0.000   0.016   0.001  -0.009  -0.022  -0.000  -0.013   0.001  -0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.000   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.007  -0.015  -0.000  -0.009  -0.000   0.005   0.013   0.000   0.007  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.015  -0.038  -0.000  -0.022  -0.001   0.013   0.031   0.000   0.018  -0.000  -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   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.009  -0.022  -0.000  -0.013  -0.001   0.007   0.018   0.000   0.010  -0.001   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.001  -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  -0.000  -0.000  -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
  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   0.000  -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  -0.000  -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   0.000   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  -0.000  -0.000   0.000  -0.000   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        0.440   0.382   9.873  10.696
  2        0.441   0.383   9.874  10.698
  3        0.441   0.383   9.874  10.698
  4        0.440   0.382   9.874  10.696
  5        0.440   0.382   9.874  10.695
  6        0.441   0.383   9.874  10.698
  7        0.415   0.448   9.853  10.716
  8        0.451   0.393   9.850  10.695
  9        0.441   0.383   9.874  10.698
 10        0.440   0.382   9.873  10.696
 11        0.440   0.382   9.875  10.697
 12        0.440   0.382   9.875  10.697
 13        0.637   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.637   0.049   0.000   0.686
 16        0.637   0.049   0.000   0.686
 17        0.637   0.049   0.000   0.686
 18        0.637   0.049   0.000   0.686
 19        0.637   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.636   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.686
 23        0.636   0.049   0.000   0.685
 24        0.637   0.049   0.000   0.686
 25        0.637   0.049   0.000   0.686
 26        0.637   0.049   0.000   0.686
 27        0.637   0.049   0.000   0.686
 28        0.636   0.049   0.000   0.685
 29        0.637   0.049   0.000   0.686
 30        0.637   0.049   0.000   0.686
 31        0.637   0.049   0.000   0.686
 32        0.637   0.049   0.000   0.686
 33        0.637   0.049   0.000   0.686
 34        0.636   0.049   0.000   0.685
 35        0.637   0.049   0.000   0.686
 36        0.637   0.049   0.000   0.686
 37        0.862   1.693   0.000   2.555
 38        0.862   1.693   0.000   2.555
 39        0.862   1.692   0.000   2.554
 40        0.862   1.693   0.000   2.555
 41        0.862   1.693   0.000   2.555
 42        0.862   1.692   0.000   2.554
 43        0.862   1.693   0.000   2.555
 44        0.862   1.693   0.000   2.555
 45        0.862   1.692   0.000   2.554
 46        0.862   1.693   0.000   2.555
 47        0.863   1.699   0.000   2.562
 48        0.863   1.699   0.000   2.562
 49        0.862   1.693   0.000   2.555
 50        0.862   1.693   0.000   2.555
 51        0.863   1.699   0.000   2.562
 52        0.863   1.699   0.000   2.562
 53        0.862   1.693   0.000   2.555
 54        0.862   1.693   0.000   2.555
 55        0.862   1.693   0.000   2.555
 56        0.862   1.693   0.000   2.555
 57        0.862   1.693   0.000   2.555
 58        0.862   1.692   0.000   2.554
 59        0.862   1.693   0.000   2.555
 60        0.862   1.693   0.000   2.555
 61        0.866   1.781   0.000   2.648
 62        0.866   1.781   0.000   2.647
 63        0.866   1.780   0.000   2.646
 64        0.866   1.781   0.000   2.647
 65        0.866   1.781   0.000   2.647
 66        0.866   1.780   0.000   2.646
 67        0.866   1.781   0.000   2.647
 68        0.866   1.781   0.000   2.648
 69        0.866   1.780   0.000   2.646
 70        0.866   1.781   0.000   2.647
 71        0.866   1.775   0.000   2.641
 72        0.866   1.775   0.000   2.641
 73        0.866   1.781   0.000   2.647
 74        0.866   1.781   0.000   2.648
 75        0.866   1.775   0.000   2.641
 76        0.866   1.775   0.000   2.641
 77        0.866   1.781   0.000   2.648
 78        0.866   1.781   0.000   2.647
 79        0.866   1.782   0.000   2.648
 80        0.866   1.781   0.000   2.648
 81        0.866   1.781   0.000   2.647
 82        0.866   1.780   0.000   2.646
 83        0.866   1.781   0.000   2.648
 84        0.866   1.782   0.000   2.648
 85        0.876   1.760   0.000   2.637
 86        0.876   1.760   0.000   2.637
 87        0.876   1.760   0.000   2.637
 88        0.876   1.760   0.000   2.637
 89        0.876   1.760   0.000   2.637
 90        0.876   1.760   0.000   2.637
 91        0.876   1.760   0.000   2.637
 92        0.876   1.760   0.000   2.637
 93        0.876   1.759   0.000   2.635
 94        0.876   1.760   0.000   2.637
 95        0.876   1.758   0.000   2.635
 96        0.876   1.760   0.000   2.637
 97        0.876   1.760   0.000   2.637
 98        0.876   1.760   0.000   2.637
 99        0.876   1.760   0.000   2.637
100        0.876   1.759   0.000   2.635
101        0.876   1.760   0.000   2.637
102        0.876   1.760   0.000   2.637
103        0.876   1.760   0.000   2.637
104        0.876   1.760   0.000   2.637
105        0.876   1.760   0.000   2.637
106        0.876   1.758   0.000   2.635
107        0.876   1.760   0.000   2.637
108        0.876   1.760   0.000   2.637
109        1.572   3.560   0.000   5.132
110        1.572   3.560   0.000   5.132
111        1.572   3.559   0.000   5.131
112        1.572   3.559   0.000   5.131
113        1.572   3.559   0.000   5.131
114        1.572   3.559   0.000   5.131
115        1.572   3.560   0.000   5.132
116        1.572   3.560   0.000   5.132
117        1.572   3.560   0.000   5.132
118        1.572   3.561   0.000   5.132
119        1.575   3.557   0.000   5.132
120        1.575   3.547   0.000   5.122
121        1.572   3.560   0.000   5.131
122        1.572   3.560   0.000   5.131
123        1.574   3.558   0.000   5.132
124        1.575   3.547   0.000   5.122
125        1.572   3.560   0.000   5.131
126        1.572   3.560   0.000   5.131
127        1.572   3.560   0.000   5.132
128        1.572   3.560   0.000   5.132
129        1.572   3.560   0.000   5.132
130        1.572   3.561   0.000   5.132
131        1.572   3.560   0.000   5.132
132        1.572   3.560   0.000   5.132
133        1.572   3.560   0.000   5.132
134        1.572   3.561   0.000   5.132
135        1.572   3.560   0.000   5.131
136        1.572   3.560   0.000   5.131
137        1.572   3.560   0.000   5.132
138        1.572   3.561   0.000   5.132
139        1.572   3.560   0.000   5.131
140        1.572   3.560   0.000   5.131
141        1.574   3.558   0.000   5.132
142        1.575   3.547   0.000   5.122
143        1.572   3.560   0.000   5.132
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.572   3.560   0.000   5.132
147        1.572   3.559   0.000   5.131
148        1.572   3.559   0.000   5.131
149        1.575   3.557   0.000   5.132
150        1.575   3.547   0.000   5.122
151        1.572   3.559   0.000   5.131
152        1.572   3.559   0.000   5.131
153        1.572   3.560   0.000   5.132
154        1.572   3.560   0.000   5.132
155        1.572   3.560   0.000   5.132
156        1.572   3.560   0.000   5.132
157        1.604   3.093   0.000   4.697
------------------------------------------------
tot      160.141 305.353 118.443 583.937
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.003   0.003
  2       -0.000  -0.000   0.003   0.003
  3       -0.000  -0.000   0.003   0.003
  4       -0.000  -0.000   0.003   0.002
  5       -0.000  -0.000   0.003   0.002
  6       -0.000  -0.000   0.003   0.003
  7       -0.011  -0.010   0.058   0.036
  8       -0.004  -0.003   0.043   0.036
  9       -0.000  -0.000   0.003   0.003
 10       -0.000  -0.000   0.003   0.003
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46       -0.000   0.000   0.000   0.000
 47       -0.001  -0.000   0.000  -0.001
 48       -0.001  -0.000   0.000  -0.001
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.001  -0.000   0.000  -0.001
 52       -0.001  -0.000   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.001   0.000   0.001
 62        0.000   0.001   0.000   0.001
 63        0.000   0.002   0.000   0.002
 64        0.000   0.001   0.000   0.002
 65        0.000   0.001   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67        0.000   0.001   0.000   0.001
 68        0.000   0.001   0.000   0.001
 69        0.000   0.002   0.000   0.002
 70        0.000   0.001   0.000   0.002
 71        0.001   0.009   0.000   0.011
 72        0.001   0.009   0.000   0.011
 73        0.000   0.001   0.000   0.001
 74        0.000   0.001   0.000   0.001
 75        0.001   0.009   0.000   0.011
 76        0.001   0.009   0.000   0.011
 77        0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.001   0.000   0.002
 82        0.000   0.002   0.000   0.002
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86       -0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000   0.000   0.000   0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.001   0.000   0.000
 94       -0.000   0.000   0.000   0.000
 95       -0.000   0.001   0.000   0.000
 96       -0.000   0.000   0.000   0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000   0.000   0.000   0.000
100       -0.000   0.001   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000   0.000   0.000   0.000
106       -0.000   0.001   0.000   0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.003   0.000   0.003
110        0.000   0.003   0.000   0.003
111        0.000   0.004   0.000   0.004
112        0.000   0.005   0.000   0.005
113        0.000   0.005   0.000   0.005
114        0.000   0.004   0.000   0.004
115        0.000   0.003   0.000   0.003
116        0.000   0.003   0.000   0.003
117        0.000   0.002   0.000   0.002
118        0.000   0.002   0.000   0.002
119        0.000   0.022   0.000   0.022
120        0.001   0.042   0.000   0.042
121        0.000   0.003   0.000   0.003
122        0.000   0.003   0.000   0.003
123        0.000   0.022   0.000   0.022
124        0.001   0.042   0.000   0.042
125        0.000   0.003   0.000   0.003
126        0.000   0.003   0.000   0.003
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.002   0.000   0.002
130        0.000   0.002   0.000   0.002
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.002   0.000   0.002
134        0.000   0.002   0.000   0.002
135        0.000   0.003   0.000   0.003
136        0.000   0.003   0.000   0.003
137        0.000   0.002   0.000   0.002
138        0.000   0.002   0.000   0.002
139        0.000   0.003   0.000   0.003
140        0.000   0.003   0.000   0.003
141        0.000   0.022   0.000   0.022
142        0.001   0.042   0.000   0.042
143        0.000   0.003   0.000   0.003
144        0.000   0.003   0.000   0.003
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.004   0.000   0.004
148        0.000   0.005   0.000   0.005
149        0.000   0.022   0.000   0.023
150        0.001   0.042   0.000   0.042
151        0.000   0.005   0.000   0.005
152        0.000   0.004   0.000   0.004
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.003   0.000   0.003
156        0.000   0.003   0.000   0.003
157        0.014   1.077   0.000   1.090
------------------------------------------------
tot        0.004   1.476   0.125   1.605
 
    FORLOC:  cpu time    0.2579: real time    0.2579
    FORNL :  cpu time    8.3372: real time    8.3437
    STRESS:  cpu time   11.0824: real time   11.0877
    FORCOR:  cpu time    1.0392: real time    1.0404
    OFIELD:  cpu time    0.0024: real time    0.0025

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

         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)   -9.14956

 E6    (eV) :    -6.3023
 E8    (eV) :    -2.8472
 % E8        : 31.12
    FORVDW:  cpu time    1.2784: real time    1.6901

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   666.84487   666.84487   666.84487
  Ewald   10534.40688 10705.21058 10180.10697  -148.50308  -191.90205  -329.75039
  Hartree 26300.52618 26367.10724 25991.98909   -58.16715  -191.45570  -329.25711
  E(xc)   -3491.73952 -3491.23606 -3492.05522    -0.43455     0.08453     0.15000
  Local  -44883.88738-45126.07181-44215.62423   210.72983   380.40546   653.74717
  n-local -1893.60388 -1894.55876 -1892.42619     0.81145    -0.85182    -1.49886
  augment   769.79019   771.63376   768.37825    -1.58655     0.46236     0.81858
  Kinetic 12002.07189 12005.86018 11997.06481    -3.19102     3.34465     5.90848
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.28925    -5.31828    -5.27078     0.02520     0.00305     0.00532
  -------------------------------------------------------------------------------------
  Total      -0.88002    -0.52830    -0.99244    -0.31588     0.09046     0.12318
  in kB      -0.29465    -0.17688    -0.33229    -0.10576     0.03029     0.04124
  external pressure =       -0.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4785.23
      direct lattice vectors                 reciprocal lattice vectors
    18.915000000  0.000000000  0.000000000     0.052868094 -0.030523531 -0.021583380
     9.457528590 16.380854006  0.000000000     0.000000000  0.061046878 -0.021583380
     9.457528590  5.460295673 15.444013375     0.000000000  0.000000000  0.064750009

  length of vectors
    18.915000000 18.915000000 18.915000000     0.064750009  0.064750009  0.064750009


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.900E+03 -.856E+01 -.977E+00   -.894E+03 0.854E+01 0.968E+00   -.570E+01 0.205E-01 0.932E-02
   -.913E+03 -.101E+01 -.498E+00   0.907E+03 0.105E+01 0.488E+00   0.565E+01 -.430E-01 0.109E-01
   0.222E+00 0.526E+03 -.746E+03   -.254E+00 -.523E+03 0.741E+03   0.342E-01 -.329E+01 0.460E+01
   0.423E+01 -.526E+03 0.730E+03   -.423E+01 0.522E+03 -.726E+03   -.377E-03 0.330E+01 -.464E+01
   0.453E+03 -.267E+03 -.730E+03   -.450E+03 0.265E+03 0.726E+03   -.286E+01 0.166E+01 0.464E+01
   -.456E+03 0.263E+03 0.746E+03   0.453E+03 -.261E+03 -.741E+03   0.283E+01 -.167E+01 -.460E+01
   0.363E+03 -.629E+03 -.547E+00   -.365E+03 0.632E+03 0.531E+00   0.153E+01 -.266E+01 0.162E-01
   -.416E+03 0.721E+03 -.519E-01   0.415E+03 -.718E+03 0.470E-01   0.147E+01 -.256E+01 0.491E-02
   0.457E+03 0.790E+03 0.491E+00   -.454E+03 -.785E+03 -.481E+00   -.279E+01 -.492E+01 -.110E-01
   -.442E+03 -.783E+03 0.952E+00   0.440E+03 0.779E+03 -.944E+00   0.283E+01 0.494E+01 -.876E-02
   0.455E+03 0.258E+03 0.740E+03   -.452E+03 -.257E+03 -.735E+03   -.285E+01 -.163E+01 -.464E+01
   -.451E+03 -.265E+03 -.740E+03   0.448E+03 0.264E+03 0.735E+03   0.284E+01 0.166E+01 0.464E+01
   0.727E+02 -.328E+02 -.329E+02   -.779E+02 0.337E+02 0.358E+02   0.521E+01 -.874E+00 -.288E+01
   -.736E+02 0.320E+02 0.338E+02   0.789E+02 -.329E+02 -.367E+02   -.521E+01 0.881E+00 0.288E+01
   -.737E+02 -.425E+02 -.191E+02   0.789E+02 0.455E+02 0.190E+02   -.519E+01 -.303E+01 0.128E+00
   0.737E+02 0.426E+02 0.191E+02   -.789E+02 -.456E+02 -.190E+02   0.522E+01 0.298E+01 -.128E+00
   -.896E+01 -.512E+01 0.866E+02   0.108E+02 0.620E+01 -.923E+02   -.183E+01 -.108E+01 0.562E+01
   0.891E+01 0.521E+01 -.866E+02   -.108E+02 -.625E+01 0.923E+02   0.185E+01 0.104E+01 -.562E+01
   0.907E+01 0.798E+02 -.338E+02   -.109E+02 -.848E+02 0.367E+02   0.184E+01 0.495E+01 -.288E+01
   -.792E+01 -.794E+02 0.329E+02   0.978E+01 0.843E+02 -.358E+02   -.185E+01 -.495E+01 0.288E+01
   0.628E+02 -.466E+02 -.291E+02   -.662E+02 0.507E+02 0.320E+02   0.337E+01 -.404E+01 -.292E+01
   -.652E+02 0.484E+02 0.337E+02   0.686E+02 -.525E+02 -.366E+02   -.337E+01 0.409E+01 0.284E+01
   0.686E+02 -.433E+02 -.196E+02   -.738E+02 0.462E+02 0.195E+02   0.524E+01 -.296E+01 0.126E+00
   -.741E+02 0.433E+02 0.192E+02   0.793E+02 -.463E+02 -.191E+02   -.519E+01 0.304E+01 -.125E+00
   -.641E+02 -.476E+02 -.333E+02   0.674E+02 0.516E+02 0.362E+02   -.337E+01 -.407E+01 -.287E+01
   0.649E+02 0.476E+02 0.334E+02   -.682E+02 -.517E+02 -.363E+02   0.336E+01 0.407E+01 0.287E+01
   -.930E+01 0.807E+02 -.337E+02   0.112E+02 -.856E+02 0.366E+02   -.186E+01 0.496E+01 -.284E+01
   0.898E+01 -.777E+02 0.291E+02   -.108E+02 0.826E+02 -.320E+02   0.182E+01 -.494E+01 0.292E+01
   -.218E+00 0.101E+02 0.866E+02   0.221E+00 -.122E+02 -.922E+02   -.288E-02 0.213E+01 0.562E+01
   0.267E+00 -.104E+02 -.858E+02   -.271E+00 0.125E+02 0.915E+02   0.450E-02 -.212E+01 -.563E+01
   -.737E+02 -.324E+02 -.334E+02   0.789E+02 0.332E+02 0.363E+02   -.521E+01 -.878E+00 -.287E+01
   0.732E+02 0.317E+02 0.333E+02   -.784E+02 -.326E+02 -.362E+02   0.521E+01 0.885E+00 0.287E+01
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 -----------------------------------------------------------------------------------------------
   -.125E+02 0.217E+02 -.533E-01   -.796E-12 0.909E-12 -.301E-12   0.125E+02 -.216E+02 0.536E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     27.08366     10.91366      7.72358        -0.000890     -0.001531      0.000085
     10.73782     10.91278      7.72318        -0.000951     -0.003253      0.000813
     18.92041     15.63704      1.04211         0.002236     -0.001088     -0.001707
     18.92005      6.20060     14.38911         0.000658     -0.000445     -0.001197
     23.00014      8.55628      1.05490         0.000046     -0.000964      0.001177
     14.82776     13.27425     14.40190        -0.000067     -0.002530      0.001875
     22.83348      4.13312      7.72211        -0.014790      0.025636     -0.000119
     14.76074     18.11639      7.72177        -0.004320      0.007566      0.000059
     23.01034     17.99835      7.72096         0.003344     -0.001002     -0.000853
     14.83662      3.84287      7.72056         0.002066     -0.000011     -0.000128
     23.00217     13.27979     14.39593         0.000318     -0.000377      0.000106
     14.82827      8.56060      1.04819         0.000349     -0.000452     -0.000186
      7.30340      9.94743      3.59372        -0.003627     -0.006427      0.004546
     30.52651     11.89347     11.85060         0.004220      0.005421     -0.004474
     11.60858      6.70361      8.18121        -0.000730     -0.002056     -0.007173
     26.22026     15.13958      7.26283         0.001893     -0.000586      0.007174
      6.64671      3.83873      0.07854         0.006081      0.001660      0.004095
     31.18242     18.00423     15.36537        -0.004505     -0.004616     -0.003820
     12.26674      1.35118      3.59354        -0.006913     -0.001224      0.004731
     25.56362     20.48988     11.85043         0.007458      0.000152     -0.004643
      4.49842      5.06525      3.60631         0.005037      0.003929      0.004981
     33.34181     16.74548     11.85873        -0.003543     -0.005174     -0.009245
      7.29972      6.68221      8.18132        -0.002542     -0.002256     -0.007556
     30.52657     15.11940      7.26193         0.006568     -0.000551      0.007952
     14.42079      5.08013      3.59278        -0.004006      0.004835      0.004090
     23.40956     16.76096     11.85128         0.004123     -0.005691     -0.003707
      6.65740      1.33875      3.58478         0.005944      0.000792      0.008967
     31.19393     20.47836     11.83791        -0.006079     -0.002353     -0.004661
      9.45699      8.70553      0.07738         0.000227     -0.007925     -0.000363
     28.37296     13.13544     15.36696         0.000566      0.007443      0.000280
     11.60978      9.94840      3.59283         0.002703     -0.006453      0.003649
     26.22011     11.89248     11.85133        -0.002051      0.005897     -0.004051
      9.47301      2.96409      8.18235        -0.002687     -0.006004     -0.007938
     28.39306     18.86052      7.26297         0.003138      0.000933      0.007598
     12.26787      3.83718      0.07718        -0.006663      0.003158     -0.000291
     25.56229     18.00385     15.36674         0.006729     -0.004104      0.000407
      9.45709     10.42502      5.17367         0.000856     -0.006583      0.002250
     28.37371     11.41308     10.27095         0.001293      0.001866     -0.000782
      9.45173      8.34456      8.10584        -0.004284     -0.002852     -0.003452
     28.36848     13.48160      7.33842         0.000340     -0.000568      0.005927
      7.66551      1.52896      1.07616         0.004832      0.002338      0.002738
     30.17314     20.30819     14.35292        -0.001669     -0.000759     -0.005052
     11.25439      1.52912      1.08278        -0.001931      0.000675      0.001363
     26.57797     20.30958     14.36063         0.005928     -0.003355     -0.001464
      5.15608      5.86457      1.09116         0.001392      0.001266      0.005556
     32.67330     15.96717     14.36745        -0.004480     -0.003257     -0.002668
      6.95270      3.99674      8.10464        -0.008584      0.006078     -0.005078
     30.89226     17.81852      7.33983        -0.001653      0.010272      0.004873
     13.75917      2.97537      5.17319        -0.002309      0.000054      0.000389
     24.07316     18.86355     10.27046         0.004970     -0.004210     -0.002208
      5.16195      2.96494      5.18196        -0.003607      0.012999      0.005143
     32.68077     18.85412     10.26185        -0.009004      0.009456     -0.005398
      6.95233      8.97890      1.08350         0.000493     -0.006955      0.001278
     30.87855     12.85925     14.36135         0.000805      0.001655     -0.001239
     11.96157      8.98087      1.08290         0.000650     -0.003601      0.001019
     25.86859     12.86069     14.36098         0.000241      0.004253     -0.001671
     11.97038      4.01421      8.10571         0.000003     -0.000961     -0.006007
     25.87750     17.82795      7.33828         0.004757      0.002324      0.003792
     13.75802      5.86867      1.08313        -0.003892      0.001925      0.001921
     24.07156     15.97257     14.36120         0.002663     -0.003104      0.000006
      9.45661     10.01916      3.73411        -0.000346     -0.008108      0.003851
     28.37350     11.82275     11.70953         0.000737      0.005959     -0.003306
      9.45439      6.85080      8.20060        -0.001423     -0.002608     -0.008700
     28.37265     14.97419      7.24301         0.004814     -0.002185      0.008107
      6.72584      2.47657      1.75155         0.007536     -0.000421      0.006564
     31.11288     19.35549     13.68262        -0.006251     -0.004525     -0.004602
     12.19239      2.48056      1.75526        -0.006143      0.001791      0.002187
     25.63684     19.36073     13.68911         0.007865     -0.003303     -0.002496
      5.51129      4.57434      1.76144         0.007146      0.002502      0.005060
     32.32235     17.25480     13.69213        -0.003295     -0.006462     -0.006721
      8.25245      4.74489      8.20064        -0.003257     -0.001318     -0.009636
     29.59453     17.06682      7.24374         0.003050      0.002752      0.009469
     13.40448      3.18039      3.73461        -0.005619      0.002270      0.003317
     24.42487     18.66104     11.71002         0.007141     -0.003954     -0.003607
      5.51797      3.16687      3.73595         0.006003      0.005546      0.007424
     32.32816     18.64630     11.70788        -0.007633     -0.002482     -0.007114
      8.24466      9.31944      1.75503        -0.001533     -0.008643      0.002440
     29.58560     12.52255     13.68889         0.001310      0.006336     -0.002287
     10.66896      9.31971      1.75465         0.001936     -0.008343      0.001810
     27.16128     12.52244     13.68898        -0.001151      0.007843     -0.002442
     10.67567      4.75687      8.20115         0.000149     -0.005699     -0.008046
     27.16981     17.07878      7.24359         0.002686     -0.000340      0.008314
     13.40461      4.58005      1.75514        -0.006293      0.004418      0.002566
     24.42440     17.26141     13.68947         0.006193     -0.006119     -0.001831
      8.24541      9.78837      3.07310        -0.002711     -0.006336      0.003855
     29.58452     12.05365     12.37082         0.003447      0.007045     -0.004889
     10.66887      6.15559      8.20364        -0.000010     -0.003122     -0.007478
     27.16469     15.67941      7.24048         0.003405     -0.001929      0.007581
      6.31670      3.64288      1.09669         0.006778      0.001301      0.004405
     31.51692     18.19220     14.34721        -0.004240     -0.005357     -0.005136
     12.59900      2.24706      3.07334        -0.007664      0.000875      0.004222
     25.23035     19.59456     12.37105         0.006671     -0.001070     -0.004210
      5.10846      4.33368      3.08012         0.005254      0.004703      0.004489
     32.73157     17.48461     12.37343        -0.004523     -0.004254     -0.008507
      8.24576      6.14472      8.20349        -0.001973     -0.000607     -0.008177
     29.58779     15.66877      7.24007         0.005390     -0.000614      0.009002
     13.81036      4.34450      3.07315        -0.005122      0.005134      0.002845
     24.01903     17.49696     12.37144         0.003984     -0.004775     -0.002483
      6.32229      2.23684      3.07021         0.006675      0.001081      0.008235
     31.52253     19.58421     12.36396        -0.006593     -0.002072     -0.005325
      9.45678      9.08949      1.09537         0.001240     -0.006715     -0.000002
     28.37341     12.75248     14.34856        -0.000078      0.007776     -0.000441
     10.66764      9.78857      3.07268         0.002754     -0.005944      0.002293
     27.16240     12.05330     12.37097        -0.001855      0.006872     -0.003046
      9.46662      4.05178      8.20420        -0.003039     -0.004957     -0.008827
     28.38556     17.77248      7.24080         0.001983      0.001650      0.008350
     12.59933      3.64531      1.09557        -0.006553      0.004308      0.000752
     25.22987     18.19605     14.34876         0.005556     -0.004391      0.000222
     27.23437     10.57000      5.73881        -0.000513     -0.006327      0.001711
     10.59691     11.26642      9.70669         0.003359     -0.002989      0.002173
     27.22914     12.90316      7.39138        -0.003081      0.003239      0.003726
     10.59048      8.92549      8.05395        -0.002111     -0.004091     -0.003299
     20.33787     14.55322      0.09520        -0.000856     -0.002497     -0.004110
     17.50018      7.28647     15.33488         0.000758      0.005854      0.000845
     20.33590     16.88905      1.75488         0.003238     -0.002892      0.002249
     17.49823      4.94863     13.68840         0.005056     -0.002861     -0.002878
     23.37715      6.70196      1.76289         0.001638     -0.001493      0.008959
     14.45243     15.12860     13.69654        -0.001584     -0.004790      0.000148
     24.80651      4.68899      8.05299        -0.004003      0.006729     -0.005340
     13.04898     17.11664      7.39222         0.000094      0.008075      0.004027
     14.45275      3.88920      5.73792         0.000431     -0.000307      0.000881
     23.38143     17.94805      9.70578         0.007834     -0.007423     -0.001269
     22.78054      3.52347      9.70485        -0.011376      0.007632     -0.000257
     15.06748     18.28393      5.74351        -0.004004      0.010951      0.006332
     21.35456      7.87395      0.10269         0.001129      0.000172      0.000289
     16.47733     13.96204     15.34291         0.003073     -0.009800      0.002513
     24.79679     12.67824     13.68791         0.001673      0.002872     -0.002632
     13.03337      9.16320      1.75603        -0.000411     -0.002773      0.002189
     16.48485      2.72265      7.39034         0.009308      0.002297      0.003518
     21.36410     19.11899      8.05351         0.004454     -0.001820     -0.003436
     22.77133     11.50886     15.34166        -0.003659     -0.000210      0.001726
     15.05836     10.33230      0.10264         0.003473     -0.000386     -0.001005
     27.22963      8.92617      8.05380        -0.006341     -0.007255     -0.003551
     10.59049     12.89883      7.39062        -0.000352     -0.004990      0.003522
     27.23552     11.26934      9.70621         0.000209     -0.000522     -0.000874
     10.59580     10.56632      5.73834         0.002761     -0.010380      0.001544
     20.33738      4.94700     13.68119         0.000632     -0.002449     -0.008845
     17.50223     16.88940      1.74706         0.005143     -0.001196     -0.000374
     20.33378      7.28446     15.34144        -0.000461     -0.000892     -0.000090
     17.49996     14.55226      0.10120         0.006953     -0.007893     -0.002189
     23.38876      3.87310      5.73930        -0.001078      0.013277      0.000479
     14.46144     17.93547      9.70009        -0.007456      0.008726     -0.007123
     24.79517      9.16170      1.75572         0.000027     -0.005757      0.002885
     13.03572     12.67447     13.68925         0.000504     -0.004134     -0.002124
     14.45192      6.70565      1.75621        -0.003286     -0.000013      0.002449
     23.37776     15.13552     13.68809         0.002349     -0.001293     -0.002632
     22.76984     10.32884      0.10874        -0.005237      0.001835     -0.000914
     15.05765     11.50471     15.34887         0.002674     -0.000486      0.003943
     21.36543      2.70281      7.39188        -0.003444      0.006680      0.005155
     16.48245     19.09849      8.05186        -0.006682      0.004234     -0.004507
     24.80504     17.13223      7.39016         0.004197     -0.000516      0.003236
     13.04100      4.71167      8.05273        -0.001292      0.004633     -0.003621
     16.47738      7.87504      0.10245         0.001917      0.003162     -0.001621
     21.35277     13.96638     15.34147        -0.001109     -0.003241      0.000710
     22.77461     18.29719      5.73745         0.000791     -0.004564     -0.002191
     15.05893      3.54048      9.70533         0.005885     -0.002462     -0.001891
     21.86943      5.80657      7.71631        -0.020770      0.035516      0.001799
 -----------------------------------------------------------------------------------
    total drift:                               -0.011056      0.018354      0.000313


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1100.83892961 eV

  energy  without entropy=    -1100.83329942  energy(sigma->0) =    -1100.83611451
 


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


    POTLOK:  cpu time    0.9386: real time    0.9426


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


 stress matrix after NEB project (eV)
     -0.88002     -0.31588      0.12318
     -0.31588     -0.52830      0.09046
      0.12318      0.09046     -0.99244
  FORCES: max atom, RMS     0.041182    0.008758
  FORCE total and by dimension    0.109735    0.035516
  Stress total and by dimension    1.511537    0.992441
 writing wavefunctions
     LOOP+:  cpu time 1387.3541: real time 1389.3129
    4ORBIT:  cpu time    0.0007: real time    0.0033
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.440   0.382   9.873  10.696
  2        0.441   0.383   9.874  10.698
  3        0.441   0.383   9.874  10.698
  4        0.440   0.382   9.874  10.696
  5        0.440   0.382   9.874  10.695
  6        0.441   0.383   9.874  10.698
  7        0.415   0.448   9.853  10.716
  8        0.451   0.393   9.850  10.695
  9        0.441   0.383   9.874  10.698
 10        0.440   0.382   9.873  10.696
 11        0.440   0.382   9.875  10.697
 12        0.440   0.382   9.875  10.697
 13        0.637   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.637   0.049   0.000   0.686
 16        0.637   0.049   0.000   0.686
 17        0.637   0.049   0.000   0.686
 18        0.637   0.049   0.000   0.686
 19        0.637   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.636   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.686
 23        0.636   0.049   0.000   0.685
 24        0.637   0.049   0.000   0.686
 25        0.637   0.049   0.000   0.686
 26        0.637   0.049   0.000   0.686
 27        0.637   0.049   0.000   0.686
 28        0.636   0.049   0.000   0.685
 29        0.637   0.049   0.000   0.686
 30        0.637   0.049   0.000   0.686
 31        0.637   0.049   0.000   0.686
 32        0.637   0.049   0.000   0.686
 33        0.637   0.049   0.000   0.686
 34        0.636   0.049   0.000   0.685
 35        0.637   0.049   0.000   0.686
 36        0.637   0.049   0.000   0.686
 37        0.862   1.693   0.000   2.555
 38        0.862   1.693   0.000   2.555
 39        0.862   1.692   0.000   2.554
 40        0.862   1.693   0.000   2.555
 41        0.862   1.693   0.000   2.555
 42        0.862   1.692   0.000   2.554
 43        0.862   1.693   0.000   2.555
 44        0.862   1.693   0.000   2.555
 45        0.862   1.692   0.000   2.554
 46        0.862   1.693   0.000   2.555
 47        0.863   1.699   0.000   2.562
 48        0.863   1.699   0.000   2.562
 49        0.862   1.693   0.000   2.555
 50        0.862   1.693   0.000   2.555
 51        0.863   1.699   0.000   2.562
 52        0.863   1.699   0.000   2.562
 53        0.862   1.693   0.000   2.555
 54        0.862   1.693   0.000   2.555
 55        0.862   1.693   0.000   2.555
 56        0.862   1.693   0.000   2.555
 57        0.862   1.693   0.000   2.555
 58        0.862   1.692   0.000   2.554
 59        0.862   1.693   0.000   2.555
 60        0.862   1.693   0.000   2.555
 61        0.866   1.781   0.000   2.648
 62        0.866   1.781   0.000   2.647
 63        0.866   1.780   0.000   2.646
 64        0.866   1.781   0.000   2.647
 65        0.866   1.781   0.000   2.647
 66        0.866   1.780   0.000   2.646
 67        0.866   1.781   0.000   2.647
 68        0.866   1.781   0.000   2.648
 69        0.866   1.780   0.000   2.646
 70        0.866   1.781   0.000   2.647
 71        0.866   1.775   0.000   2.641
 72        0.866   1.775   0.000   2.641
 73        0.866   1.781   0.000   2.647
 74        0.866   1.781   0.000   2.648
 75        0.866   1.775   0.000   2.641
 76        0.866   1.775   0.000   2.641
 77        0.866   1.781   0.000   2.648
 78        0.866   1.781   0.000   2.647
 79        0.866   1.782   0.000   2.648
 80        0.866   1.781   0.000   2.648
 81        0.866   1.781   0.000   2.647
 82        0.866   1.780   0.000   2.646
 83        0.866   1.781   0.000   2.648
 84        0.866   1.782   0.000   2.648
 85        0.876   1.760   0.000   2.637
 86        0.876   1.760   0.000   2.637
 87        0.876   1.760   0.000   2.637
 88        0.876   1.760   0.000   2.637
 89        0.876   1.760   0.000   2.637
 90        0.876   1.760   0.000   2.637
 91        0.876   1.760   0.000   2.637
 92        0.876   1.760   0.000   2.637
 93        0.876   1.759   0.000   2.635
 94        0.876   1.760   0.000   2.637
 95        0.876   1.758   0.000   2.635
 96        0.876   1.760   0.000   2.637
 97        0.876   1.760   0.000   2.637
 98        0.876   1.760   0.000   2.637
 99        0.876   1.760   0.000   2.637
100        0.876   1.759   0.000   2.635
101        0.876   1.760   0.000   2.637
102        0.876   1.760   0.000   2.637
103        0.876   1.760   0.000   2.637
104        0.876   1.760   0.000   2.637
105        0.876   1.760   0.000   2.637
106        0.876   1.758   0.000   2.635
107        0.876   1.760   0.000   2.637
108        0.876   1.760   0.000   2.637
109        1.572   3.560   0.000   5.132
110        1.572   3.560   0.000   5.132
111        1.572   3.559   0.000   5.131
112        1.572   3.559   0.000   5.131
113        1.572   3.559   0.000   5.131
114        1.572   3.559   0.000   5.131
115        1.572   3.560   0.000   5.132
116        1.572   3.560   0.000   5.132
117        1.572   3.560   0.000   5.132
118        1.572   3.561   0.000   5.132
119        1.575   3.557   0.000   5.132
120        1.575   3.547   0.000   5.122
121        1.572   3.560   0.000   5.131
122        1.572   3.560   0.000   5.131
123        1.574   3.558   0.000   5.132
124        1.575   3.547   0.000   5.122
125        1.572   3.560   0.000   5.131
126        1.572   3.560   0.000   5.131
127        1.572   3.560   0.000   5.132
128        1.572   3.560   0.000   5.132
129        1.572   3.560   0.000   5.132
130        1.572   3.561   0.000   5.132
131        1.572   3.560   0.000   5.132
132        1.572   3.560   0.000   5.132
133        1.572   3.560   0.000   5.132
134        1.572   3.561   0.000   5.132
135        1.572   3.560   0.000   5.131
136        1.572   3.560   0.000   5.131
137        1.572   3.560   0.000   5.132
138        1.572   3.561   0.000   5.132
139        1.572   3.560   0.000   5.131
140        1.572   3.560   0.000   5.131
141        1.574   3.558   0.000   5.132
142        1.575   3.547   0.000   5.122
143        1.572   3.560   0.000   5.132
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.572   3.560   0.000   5.132
147        1.572   3.559   0.000   5.131
148        1.572   3.559   0.000   5.131
149        1.575   3.557   0.000   5.132
150        1.575   3.547   0.000   5.122
151        1.572   3.559   0.000   5.131
152        1.572   3.559   0.000   5.131
153        1.572   3.560   0.000   5.132
154        1.572   3.560   0.000   5.132
155        1.572   3.560   0.000   5.132
156        1.572   3.560   0.000   5.132
157        1.604   3.093   0.000   4.697
------------------------------------------------
tot      160.141 305.353 118.443 583.937
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.003   0.003
  2       -0.000  -0.000   0.003   0.003
  3       -0.000  -0.000   0.003   0.003
  4       -0.000  -0.000   0.003   0.002
  5       -0.000  -0.000   0.003   0.002
  6       -0.000  -0.000   0.003   0.003
  7       -0.011  -0.010   0.058   0.036
  8       -0.004  -0.003   0.043   0.036
  9       -0.000  -0.000   0.003   0.003
 10       -0.000  -0.000   0.003   0.003
 11       -0.000   0.000   0.000   0.000
 12       -0.000   0.000   0.000   0.000
 13       -0.000   0.000   0.000  -0.000
 14       -0.000   0.000   0.000  -0.000
 15        0.000  -0.000   0.000   0.000
 16        0.000  -0.000   0.000   0.000
 17        0.000  -0.000   0.000   0.000
 18        0.000  -0.000   0.000   0.000
 19       -0.000   0.000   0.000  -0.000
 20       -0.000   0.000   0.000  -0.000
 21        0.000   0.000   0.000   0.000
 22       -0.000   0.000   0.000  -0.000
 23        0.000   0.000   0.000   0.000
 24       -0.000   0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26        0.000  -0.000   0.000   0.000
 27       -0.000   0.000   0.000  -0.000
 28        0.000   0.000   0.000   0.000
 29        0.000  -0.000   0.000   0.000
 30        0.000  -0.000   0.000   0.000
 31        0.000  -0.000   0.000   0.000
 32        0.000  -0.000   0.000   0.000
 33       -0.000   0.000   0.000  -0.000
 34        0.000   0.000   0.000   0.000
 35        0.000  -0.000   0.000   0.000
 36        0.000  -0.000   0.000   0.000
 37       -0.000  -0.000   0.000  -0.000
 38       -0.000  -0.000   0.000  -0.000
 39       -0.000   0.000   0.000   0.000
 40       -0.000   0.000   0.000   0.000
 41       -0.000   0.000   0.000   0.000
 42       -0.000   0.000   0.000   0.000
 43       -0.000  -0.000   0.000  -0.000
 44       -0.000  -0.000   0.000  -0.000
 45       -0.000   0.000   0.000   0.000
 46       -0.000   0.000   0.000   0.000
 47       -0.001  -0.000   0.000  -0.001
 48       -0.001  -0.000   0.000  -0.001
 49       -0.000  -0.000   0.000  -0.000
 50       -0.000  -0.000   0.000  -0.000
 51       -0.001  -0.000   0.000  -0.001
 52       -0.001  -0.000   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.000  -0.000   0.000  -0.000
 56       -0.000  -0.000   0.000  -0.000
 57       -0.000   0.000   0.000   0.000
 58       -0.000   0.000   0.000   0.000
 59       -0.000  -0.000   0.000  -0.000
 60       -0.000  -0.000   0.000  -0.000
 61        0.000   0.001   0.000   0.001
 62        0.000   0.001   0.000   0.001
 63        0.000   0.002   0.000   0.002
 64        0.000   0.001   0.000   0.002
 65        0.000   0.001   0.000   0.002
 66        0.000   0.002   0.000   0.002
 67        0.000   0.001   0.000   0.001
 68        0.000   0.001   0.000   0.001
 69        0.000   0.002   0.000   0.002
 70        0.000   0.001   0.000   0.002
 71        0.001   0.009   0.000   0.011
 72        0.001   0.009   0.000   0.011
 73        0.000   0.001   0.000   0.001
 74        0.000   0.001   0.000   0.001
 75        0.001   0.009   0.000   0.011
 76        0.001   0.009   0.000   0.011
 77        0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.000   0.000   0.000   0.000
 80        0.000   0.000   0.000   0.000
 81        0.000   0.001   0.000   0.002
 82        0.000   0.002   0.000   0.002
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85       -0.000   0.000   0.000   0.000
 86       -0.000   0.000   0.000   0.000
 87       -0.000  -0.000   0.000  -0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000   0.000   0.000   0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.001   0.000   0.000
 94       -0.000   0.000   0.000   0.000
 95       -0.000   0.001   0.000   0.000
 96       -0.000   0.000   0.000   0.000
 97       -0.000  -0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000   0.000   0.000   0.000
100       -0.000   0.001   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000   0.000   0.000   0.000
106       -0.000   0.001   0.000   0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109        0.000   0.003   0.000   0.003
110        0.000   0.003   0.000   0.003
111        0.000   0.004   0.000   0.004
112        0.000   0.005   0.000   0.005
113        0.000   0.005   0.000   0.005
114        0.000   0.004   0.000   0.004
115        0.000   0.003   0.000   0.003
116        0.000   0.003   0.000   0.003
117        0.000   0.002   0.000   0.002
118        0.000   0.002   0.000   0.002
119        0.000   0.022   0.000   0.022
120        0.001   0.042   0.000   0.042
121        0.000   0.003   0.000   0.003
122        0.000   0.003   0.000   0.003
123        0.000   0.022   0.000   0.022
124        0.001   0.042   0.000   0.042
125        0.000   0.003   0.000   0.003
126        0.000   0.003   0.000   0.003
127        0.000   0.000   0.000   0.000
128        0.000   0.000   0.000   0.000
129        0.000   0.002   0.000   0.002
130        0.000   0.002   0.000   0.002
131        0.000   0.000   0.000   0.000
132        0.000   0.000   0.000   0.000
133        0.000   0.002   0.000   0.002
134        0.000   0.002   0.000   0.002
135        0.000   0.003   0.000   0.003
136        0.000   0.003   0.000   0.003
137        0.000   0.002   0.000   0.002
138        0.000   0.002   0.000   0.002
139        0.000   0.003   0.000   0.003
140        0.000   0.003   0.000   0.003
141        0.000   0.022   0.000   0.022
142        0.001   0.042   0.000   0.042
143        0.000   0.003   0.000   0.003
144        0.000   0.003   0.000   0.003
145        0.000   0.000   0.000   0.000
146        0.000   0.000   0.000   0.000
147        0.000   0.004   0.000   0.004
148        0.000   0.005   0.000   0.005
149        0.000   0.022   0.000   0.023
150        0.001   0.042   0.000   0.042
151        0.000   0.005   0.000   0.005
152        0.000   0.004   0.000   0.004
153        0.000   0.000   0.000   0.000
154        0.000   0.000   0.000   0.000
155        0.000   0.003   0.000   0.003
156        0.000   0.003   0.000   0.003
157        0.014   1.077   0.000   1.090
------------------------------------------------
tot        0.004   1.476   0.125   1.605
 

 total amount of memory used by VASP on root node   154741. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16564. kBytes
   fftplans  :      16391. kBytes
   grid      :      51996. kBytes
   one-center:        217. kBytes
   wavefun   :      39573. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1501.569
                            User time (sec):     1495.015
                          System time (sec):        6.553
                         Elapsed time (sec):     1505.795
  
                   Maximum memory used (kb):      410400.
                   Average memory used (kb):           0.
  
                          Minor page faults:       955957
                          Major page faults:            8
                 Voluntary context switches:        33908
