 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.08.14  12:57:28
 running on  100 total cores
 distrk:  each k-point on  100 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   10 groups


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


 INCAR:
 POTCAR:    PAW_PBE 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 direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.932  0.500  0.500- 110 2.02 136 2.02 134 2.02 112 2.03   2 2.57
   2  0.068  0.499  0.500- 111 2.02 137 2.02 113 2.02 135 2.02   1 2.57
   3  0.501  0.932  0.068- 116 2.02 141 2.02 139 2.02 114 2.02   4 2.57
   4  0.500  0.068  0.932- 140 2.02 117 2.02 138 2.02 115 2.02   3 2.57
   5  0.932  0.500  0.068- 144 2.02 126 2.02 118 2.02 148 2.02   6 2.57
   6  0.068  0.500  0.932- 127 2.02 145 2.02 119 2.02 149 2.02   5 2.57
   7  0.911  0.091  0.500- 158 1.92 120 2.07 124 2.09 142 2.09 150 2.11   8 2.81
   8  0.059  0.942  0.500- 121 2.00 125 2.00 151 2.00 143 2.00   7 2.81
   9  0.500  0.932  0.500- 131 2.02 156 2.02 123 2.02 152 2.02  10 2.57
  10  0.500  0.068  0.500- 157 2.02 122 2.02 153 2.02 130 2.02   9 2.57
  11  0.500  0.500  0.932- 128 2.02 132 2.02 155 2.02 147 2.02  12 2.57
  12  0.500  0.500  0.068- 154 2.02 146 2.02 129 2.02 133 2.02  11 2.57
  13  0.005  0.528  0.233-  86 1.09
  14  0.995  0.471  0.767-  87 1.09
  15  0.233  0.233  0.528-  88 1.09
  16  0.767  0.767  0.472-  89 1.09
  17  0.233  0.233  0.006-  90 1.09
  18  0.767  0.767  0.994-  91 1.09
  19  0.529  0.005  0.233-  92 1.09
  20  0.472  0.995  0.767-  93 1.09
  21  0.006  0.232  0.234-  94 1.09
  22  0.995  0.767  0.766-  95 1.09
  23  0.006  0.232  0.528-  96 1.09
  24  0.995  0.767  0.472-  97 1.09
  25  0.529  0.233  0.233-  98 1.09
  26  0.471  0.767  0.767-  99 1.09
  27  0.233  0.005  0.233- 100 1.09
  28  0.768  0.995  0.766- 101 1.09
  29  0.233  0.529  0.005- 102 1.09
  30  0.767  0.471  0.995- 103 1.09
  31  0.233  0.529  0.233- 104 1.09
  32  0.767  0.471  0.767- 105 1.09
  33  0.234  0.005  0.528- 106 1.09
  34  0.767  0.995  0.472- 107 1.09
  35  0.529  0.233  0.005- 108 1.09
  36  0.471  0.767  0.995- 109 1.09
  37  0.768  0.196  0.490- 158 0.98
  38  0.070  0.524  0.335- 110 1.28 137 1.28  62 1.50
  39  0.930  0.476  0.665- 136 1.28 111 1.28  63 1.50
  40  0.070  0.335  0.524- 134 1.28 113 1.28  64 1.50
  41  0.930  0.665  0.476- 135 1.28 112 1.28  65 1.50
  42  0.335  0.070  0.070- 139 1.28 115 1.28  66 1.50
  43  0.665  0.930  0.929- 138 1.28 114 1.28  67 1.50
  44  0.525  0.070  0.070- 140 1.28 116 1.28  68 1.50
  45  0.476  0.930  0.930- 117 1.28 141 1.28  69 1.50
  46  0.070  0.335  0.071- 118 1.28 149 1.28  70 1.50
  47  0.930  0.665  0.929- 119 1.28 148 1.28  71 1.50
  48  0.070  0.070  0.524- 120 1.27 151 1.28  72 1.50
  49  0.929  0.931  0.476- 150 1.27 121 1.28  73 1.50
  50  0.525  0.070  0.335- 156 1.28 122 1.28  74 1.50
  51  0.476  0.930  0.665- 123 1.28 157 1.28  75 1.50
  52  0.070  0.070  0.336- 142 1.27 125 1.28  76 1.50
  53  0.930  0.930  0.664- 124 1.27 143 1.28  77 1.50
  54  0.070  0.524  0.070- 144 1.28 127 1.28  78 1.50
  55  0.930  0.476  0.930- 126 1.28 145 1.28  79 1.50
  56  0.335  0.524  0.070- 155 1.28 129 1.28  80 1.50
  57  0.665  0.476  0.930- 128 1.28 154 1.28  81 1.50
  58  0.335  0.070  0.524- 131 1.28 153 1.28  82 1.50
  59  0.665  0.930  0.476- 130 1.28 152 1.28  83 1.50
  60  0.524  0.335  0.070- 132 1.28 146 1.28  84 1.50
  61  0.476  0.665  0.930- 147 1.28 133 1.28  85 1.50
  62  0.114  0.530  0.242- 104 1.40  86 1.40  38 1.50
  63  0.886  0.470  0.758-  87 1.40 105 1.40  39 1.50
  64  0.114  0.242  0.530-  96 1.40  88 1.40  40 1.50
  65  0.886  0.758  0.471-  89 1.40  97 1.40  41 1.50
  66  0.242  0.114  0.115-  90 1.40 100 1.40  42 1.50
  67  0.758  0.886  0.885- 101 1.40  91 1.40  43 1.50
  68  0.530  0.114  0.114-  92 1.40 108 1.40  44 1.50
  69  0.470  0.886  0.886-  93 1.40 109 1.40  45 1.50
  70  0.114  0.242  0.115-  94 1.40  90 1.40  46 1.50
  71  0.886  0.758  0.885-  91 1.40  95 1.40  47 1.50
  72  0.115  0.113  0.530- 106 1.40  96 1.40  48 1.50
  73  0.886  0.886  0.470- 107 1.40  97 1.40  49 1.50
  74  0.530  0.114  0.242-  92 1.40  98 1.40  50 1.50
  75  0.470  0.886  0.758-  99 1.40  93 1.40  51 1.50
  76  0.114  0.113  0.243- 100 1.40  94 1.40  52 1.50
  77  0.887  0.886  0.757-  95 1.40 101 1.40  53 1.50
  78  0.114  0.530  0.114- 102 1.40  86 1.40  54 1.50
  79  0.886  0.470  0.886-  87 1.40 103 1.40  55 1.50
  80  0.242  0.530  0.114- 102 1.40 104 1.40  56 1.50
  81  0.758  0.470  0.886- 103 1.40 105 1.40  57 1.50
  82  0.242  0.114  0.530-  88 1.40 106 1.40  58 1.50
  83  0.758  0.886  0.470- 107 1.40  89 1.40  59 1.50
  84  0.530  0.242  0.114-  98 1.40 108 1.40  60 1.50
  85  0.470  0.758  0.886-  99 1.40 109 1.40  61 1.50
  86  0.071  0.530  0.200-  13 1.09  62 1.40  78 1.40
  87  0.929  0.470  0.801-  14 1.09  63 1.40  79 1.40
  88  0.199  0.199  0.530-  15 1.09  82 1.40  64 1.40
  89  0.801  0.801  0.470-  16 1.09  83 1.40  65 1.40
  90  0.199  0.199  0.072-  17 1.09  66 1.40  70 1.40
  91  0.801  0.801  0.928-  18 1.09  71 1.40  67 1.40
  92  0.530  0.071  0.199-  19 1.09  68 1.40  74 1.40
  93  0.470  0.929  0.801-  20 1.09  69 1.40  75 1.40
  94  0.071  0.199  0.200-  21 1.09  76 1.40  70 1.40
  95  0.929  0.800  0.800-  22 1.09  77 1.40  71 1.40
  96  0.072  0.199  0.530-  23 1.09  64 1.40  72 1.40
  97  0.929  0.801  0.470-  24 1.09  73 1.40  65 1.40
  98  0.530  0.199  0.199-  25 1.09  84 1.40  74 1.40
  99  0.470  0.801  0.801-  26 1.09  85 1.40  75 1.40
 100  0.200  0.071  0.200-  27 1.09  76 1.40  66 1.40
 101  0.801  0.929  0.800-  28 1.09  77 1.40  67 1.40
 102  0.199  0.530  0.071-  29 1.09  80 1.40  78 1.40
 103  0.801  0.470  0.929-  30 1.09  81 1.40  79 1.40
 104  0.199  0.530  0.199-  31 1.09  80 1.40  62 1.40
 105  0.801  0.470  0.801-  32 1.09  81 1.40  63 1.40
 106  0.200  0.071  0.530-  33 1.09  72 1.40  82 1.40
 107  0.801  0.929  0.470-  34 1.09  73 1.40  83 1.40
 108  0.530  0.199  0.071-  35 1.09  84 1.40  68 1.40
 109  0.470  0.801  0.929-  36 1.09  85 1.40  69 1.40
 110  0.993  0.521  0.372-  38 1.28   1 2.02
 111  0.007  0.478  0.628-  39 1.28   2 2.02
 112  0.886  0.628  0.479-  41 1.28   1 2.03
 113  0.114  0.371  0.521-  40 1.28   2 2.02
 114  0.629  0.886  0.006-  43 1.28   3 2.02
 115  0.372  0.114  0.994-  42 1.28   4 2.02
 116  0.522  0.993  0.114-  44 1.28   3 2.02
 117  0.479  0.007  0.886-  45 1.28   4 2.02
 118  0.993  0.371  0.114-  46 1.28   5 2.02
 119  0.007  0.628  0.886-  47 1.28   6 2.02
 120  0.994  0.113  0.521-  48 1.27   7 2.07
 121  0.006  0.888  0.479-  49 1.28   8 2.00
 122  0.521  0.114  0.372-  50 1.28  10 2.02
 123  0.479  0.886  0.628-  51 1.28   9 2.02
 124  0.886  0.006  0.628-  53 1.27   7 2.09
 125  0.114  0.993  0.373-  52 1.28   8 2.00
 126  0.886  0.479  0.007-  55 1.28   5 2.02
 127  0.114  0.521  0.994-  54 1.28   6 2.02
 128  0.629  0.479  0.886-  57 1.28  11 2.02
 129  0.372  0.521  0.114-  56 1.28  12 2.02
 130  0.629  0.007  0.479-  59 1.28  10 2.02
 131  0.372  0.993  0.521-  58 1.28   9 2.02
 132  0.521  0.372  0.994-  60 1.28  11 2.02
 133  0.479  0.628  0.007-  61 1.28  12 2.02
 134  0.993  0.371  0.521-  40 1.28   1 2.02
 135  0.007  0.628  0.479-  41 1.28   2 2.02
 136  0.886  0.479  0.628-  39 1.28   1 2.02
 137  0.114  0.521  0.372-  38 1.28   2 2.02
 138  0.629  0.007  0.886-  43 1.28   4 2.02
 139  0.372  0.993  0.114-  42 1.28   3 2.02
 140  0.521  0.114  0.994-  44 1.28   4 2.02
 141  0.479  0.886  0.006-  45 1.28   3 2.02
 142  0.993  0.113  0.372-  52 1.27   7 2.09
 143  0.007  0.887  0.627-  53 1.28   8 2.00
 144  0.993  0.521  0.114-  54 1.28   5 2.02
 145  0.007  0.478  0.886-  55 1.28   6 2.02
 146  0.521  0.371  0.114-  60 1.28  12 2.02
 147  0.479  0.628  0.886-  61 1.28  11 2.02
 148  0.886  0.628  0.006-  47 1.28   5 2.02
 149  0.114  0.371  0.994-  46 1.28   6 2.02
 150  0.885  0.008  0.479-  49 1.27   7 2.11
 151  0.114  0.993  0.521-  48 1.28   8 2.00
 152  0.629  0.886  0.479-  59 1.28   9 2.02
 153  0.372  0.114  0.521-  58 1.28  10 2.02
 154  0.629  0.479  0.007-  57 1.28  12 2.02
 155  0.372  0.521  0.993-  56 1.28  11 2.02
 156  0.522  0.993  0.372-  50 1.28   9 2.02
 157  0.479  0.007  0.628-  51 1.28  10 2.02
 158  0.814  0.196  0.502-  37 0.98   7 1.92
 

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=    460
   number of dos      NEDOS =    301   number of ions     NIONS =    158
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  25  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   =    150;   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 =     751.0000    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 =  0.54E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      30.29       204.38
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.883054  1.668730 10.609604  0.779784
  Thomas-Fermi vector in A             =   2.003768
 
 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           84
 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) 
   0.93200694  0.49969455  0.50008353
   0.06793367  0.49947200  0.50012768
   0.50056248  0.93203442  0.06760678
   0.50031004  0.06793089  0.93191019
   0.93211505  0.49973095  0.06817774
   0.06802396  0.49950894  0.93246047
   0.91057034  0.09063169  0.50046440
   0.05856450  0.94174341  0.49997494
   0.50043118  0.93195183  0.49993525
   0.50018447  0.06780113  0.49996254
   0.50006883  0.49997805  0.93210196
   0.50008042  0.49995853  0.06784259
   0.00541555  0.52823803  0.23322641
   0.99486565  0.47129134  0.76696402
   0.23289063  0.23277672  0.52843109
   0.76749275  0.76691001  0.47161363
   0.23298298  0.23270170  0.00597188
   0.76739271  0.76705872  0.99402469
   0.52878236  0.00517615  0.23305300
   0.47168185  0.99464483  0.76689087
   0.00550673  0.23216912  0.23413072
   0.99521482  0.76653641  0.76643535
   0.00551876  0.23181732  0.52841447
   0.99503081  0.76704425  0.47183672
   0.52859095  0.23293315  0.23308671
   0.47148966  0.76701053  0.76697922
   0.23346437  0.00478172  0.23346136
   0.76796098  0.99465303  0.76599317
   0.23300428  0.52859248  0.00542382
   0.76710485  0.47148605  0.99456385
   0.23301696  0.52858182  0.23305960
   0.76714140  0.47139726  0.76693234
   0.23374685  0.00470531  0.52832229
   0.76737781  0.99471114  0.47157302
   0.52866310  0.23290506  0.00541545
   0.47148124  0.76701627  0.99461794
   0.76839908  0.19603290  0.49047919
   0.07038179  0.52407391  0.33526728
   0.92999877  0.47550631  0.66486757
   0.07012932  0.33461207  0.52423978
   0.93003486  0.66475700  0.47595282
   0.33538351  0.07007229  0.07049342
   0.66539300  0.92987712  0.92902248
   0.52456454  0.07003611  0.07034141
   0.47597919  0.92966858  0.92965404
   0.07017836  0.33467112  0.07098902
   0.93001365  0.66465765  0.92946622
   0.07009108  0.06983568  0.52421979
   0.92896236  0.93145017  0.47586679
   0.52457996  0.07005341  0.33511035
   0.47598825  0.92964097  0.66480909
   0.06958754  0.07013761  0.33605020
   0.92982783  0.93039277  0.66385829
   0.07039424  0.52407711  0.07036901
   0.92997194  0.47551171  0.92972160
   0.33510191  0.52433750  0.07031008
   0.66500233  0.47576829  0.92965980
   0.33540187  0.07010770  0.52413635
   0.66525653  0.92984347  0.47577762
   0.52429584  0.33503843  0.07037996
   0.47570838  0.66493734  0.92971520
   0.11402649  0.52968654  0.24225844
   0.88618357  0.47013776  0.75780855
   0.11403019  0.24159629  0.52962776
   0.88640915  0.75783440  0.47053778
   0.24237357  0.11362119  0.11450122
   0.75838917  0.88600572  0.88527549
   0.52993861  0.11386010  0.11406985
   0.47034227  0.88601468  0.88593884
   0.11404871  0.24167793  0.11473391
   0.88643067  0.75766238  0.88544940
   0.11459832  0.11323746  0.52962165
   0.88621588  0.88615401  0.47047907
   0.52993582  0.11386219  0.24219797
   0.47034664  0.88600954  0.75780621
   0.11433255  0.11340609  0.24266911
   0.88658410  0.88566861  0.75726333
   0.11402220  0.52969553  0.11412457
   0.88617301  0.47015414  0.88594671
   0.24213889  0.52983737  0.11405240
   0.75797637  0.47026613  0.88591317
   0.24245710  0.11362794  0.52958443
   0.75821096  0.88599060  0.47039708
   0.52980765  0.24206491  0.11409335
   0.47021660  0.75789870  0.88598990
   0.07131263  0.52977426  0.19950615
   0.92889326  0.46998185  0.80060303
   0.19941213  0.19896967  0.52975657
   0.80106957  0.80061043  0.47030953
   0.19942415  0.19896796  0.07193230
   0.80110084  0.80061642  0.92804915
   0.53009965  0.07114555  0.19941018
   0.47022681  0.92872227  0.80057570
   0.07143584  0.19878647  0.20010515
   0.92927437  0.80032289  0.80000213
   0.07150192  0.19861172  0.52976725
   0.92908045  0.80073353  0.47043456
   0.52998098  0.19925013  0.19943434
   0.47012487  0.80068224  0.80062692
   0.19968408  0.07073586  0.19991304
   0.80126934  0.92862473  0.79990451
   0.19934435  0.52993773  0.07138502
   0.80078552  0.47010189  0.92861523
   0.19934981  0.52992913  0.19941955
   0.80079823  0.47006870  0.80057403
   0.19990662  0.07065234  0.52970976
   0.80092935  0.92874947  0.47025689
   0.53000316  0.19924528  0.07138030
   0.47012148  0.80068579  0.92866221
   0.99339463  0.52132306  0.37171885
   0.00700457  0.47825418  0.62849478
   0.88640426  0.62846355  0.47897420
   0.11364078  0.37099944  0.52132246
   0.62900337  0.88639737  0.00599877
   0.37168399  0.11370166  0.99358674
   0.52177376  0.99305041  0.11374651
   0.47882303  0.00663171  0.88630183
   0.99329100  0.37123361  0.11430917
   0.00695824  0.62796764  0.88627175
   0.99398279  0.11313716  0.52134998
   0.00611075  0.88775254  0.47900155
   0.52148061  0.11352942  0.37161353
   0.47930475  0.88602583  0.62832154
   0.88624417  0.00642766  0.62821683
   0.11356638  0.99310607  0.37254146
   0.88646332  0.47867229  0.00656944
   0.11406228  0.52069386  0.99360004
   0.62850608  0.47884895  0.88620471
   0.37159450  0.52125445  0.11377824
   0.62872653  0.00673781  0.47882165
   0.37210310  0.99317027  0.52115441
   0.52121959  0.37153628  0.99350846
   0.47878240  0.62845612  0.00659200
   0.99328346  0.37119834  0.52117563
   0.00696678  0.62802821  0.47891516
   0.88647586  0.47875108  0.62833932
   0.11406442  0.52064640  0.37176844
   0.62879792  0.00672134  0.88565538
   0.37210713  0.99314877  0.11369767
   0.52136372  0.11353398  0.99351254
   0.47935594  0.88603337  0.00642103
   0.99332852  0.11335459  0.37164123
   0.00706892  0.88673271  0.62747731
   0.99342289  0.52126782  0.11367158
   0.00695291  0.47831701  0.88634290
   0.52127359  0.37149088  0.11385058
   0.47875449  0.62848142  0.88624182
   0.88637677  0.62835137  0.00635887
   0.11368415  0.37107668  0.99403368
   0.88547190  0.00765242  0.47871020
   0.11395139  0.99268511  0.52108075
   0.62883192  0.88638393  0.47872801
   0.37173103  0.11373341  0.52108159
   0.62854005  0.47878189  0.00656488
   0.37157225  0.52128985  0.99342327
   0.52171854  0.99309712  0.37152718
   0.47890318  0.00658628  0.62831282
   0.81356824  0.19557309  0.50187293
 
 position of ions in cartesian coordinates  (Angst):
  27.08434095 10.91602740  7.72329665
  10.73870798 10.91262297  7.72397859
  18.92227445 15.63667272  1.04412007
  18.91939002  6.20127119 14.39243349
  23.00196885  8.55829043  1.05293797
  14.82956484 13.27389292 14.40093200
  22.81374615  4.21730815  7.72917890
  14.74284015 18.15657239  7.72161966
  23.00776880 17.99596113  7.72100671
  14.83063037  3.84058370  7.72142813
  23.00273957 13.27961981 14.39539515
  14.82901640  8.56018828  1.04776189
   7.30400680  9.92647520  3.60195185
  30.52871918 11.90800487 11.84500252
  11.60427090  6.69847148  8.16109683
  26.23049801 15.13779078  7.28360713
   6.66413529  3.84446077  0.09222978
  31.17072967 17.99274552 15.35173054
  12.25497734  1.35732808  3.59927369
  25.58163644 20.48058259 11.84387283
   4.51420396  5.08155148  3.61591793
  33.32261249 16.74148463 11.83683786
   7.29430127  6.68266490  8.16084012
  30.53775997 15.14120790  7.28705269
  14.40569402  5.08836628  3.59979434
  23.42597892 16.75222089 11.84523732
   6.66916926  1.35309667  3.60558036
  31.17734377 20.47581524 11.83000872
   9.45775039  8.68841181  0.08376548
  28.37499711 13.15395683 15.36005739
  11.61076134  9.93119597  3.59937553
  26.22201711 11.90956697 11.84451330
   9.46244545  2.96187290  8.15941644
  28.38237555 18.86914602  7.28297997
  12.25358573  3.84475383  0.08363631
  25.57877354 17.99528960 15.36089282
  21.02697619  5.88934764  7.57496713
   9.45851548 10.41543674  5.17787234
  28.37604531 11.41957298 10.26822363
   9.44911197  8.34373570  8.09636614
  28.37990523 13.48813048  7.35062179
   7.67318330  1.53275881  1.08870133
  30.16650463 20.30491871 14.34783555
  11.24976268  1.53133609  1.08635360
  26.58774328 20.30495127 14.35758941
   5.16396616  5.86981983  1.09635539
  32.66768030 15.96282022 14.35468872
   6.94406941  4.00636319  8.09605751
  30.88106343 17.85632268  7.34929302
  13.75427778  2.97733628  5.17544876
  24.08287477 18.85836714 10.26732048
   5.15778113  2.98384746  5.18996384
  32.66536850 18.86549072 10.25263636
   6.95349823  8.96906623  1.08677988
  30.88045346 12.86584270 14.35863287
  11.96234915  8.97300992  1.08586988
  25.87039543 12.86970827 14.35767833
  11.96420658  4.01036345  8.09476887
  25.87702895 17.82951657  7.34791595
  13.75131190  5.87251101  1.08694904
  24.07949599 15.96876127 14.35853391
   9.45750285  9.99952057  3.74144264
  28.37549961 11.83911669 11.70360541
   9.45075460  6.84947770  8.17957818
  28.38379407 14.98325010  7.26699178
   6.74197034  2.48642271  1.76835839
  31.09687390 19.34739624 13.67220649
  12.17944276  2.48798078  1.76169624
  25.65482502 19.35116517 13.68245124
   5.52800655  4.58537196  1.77195206
  32.30661279 17.24597239 13.67489241
   8.24748566  4.74681717  8.17948387
  29.59316949 17.08491428  7.26608497
  13.39118515  3.18763236  3.74050868
  24.44304111 18.65143882 11.70356923
   5.53019163  3.18273377  3.74778505
  32.30781403 18.64288984 11.69518506
   8.24567684  9.30001905  1.76254140
  29.58732497 12.53905727 13.68257279
  10.66966293  9.30194841  1.76142677
  27.16322747 12.54070860 13.68205484
  10.66927531  4.75301021  8.17890900
  27.16963562 17.08178982  7.26481879
  13.38968868  4.58821344  1.76205927
  24.44127040 17.25279474 13.68323983
   8.24606875  9.76751732  3.08117566
  29.58660887 12.07023327 12.36452393
  10.66382958  6.15192057  8.18156754
  27.17199282 15.68271173  7.26346667
   6.33415477  3.65203673  1.11092340
  31.50172647 18.18220345 14.33280344
  12.58562348  2.25426340  3.07969351
  25.24922505 19.58464394 12.36410185
   5.12373781  4.34892539  3.09042655
  32.71234433 17.47822053 12.35524357
   8.24112384  6.14611547  8.18173249
  29.59566529 15.68541079  7.26539757
  13.79515993  4.35285780  3.08006655
  24.03683904 17.48751859 12.36489290
   6.33669409  2.25029808  3.08745961
  31.50362440 19.57938131 12.35373603
   9.45762539  9.07061587  1.10247124
  28.37526518 12.77118409 14.34154607
  10.66853767  9.76958148  3.07983819
  27.16423843 12.07149769 12.36407601
   9.45917541  4.04971754  8.18084459
  28.38072124 17.78145114  7.26265364
  12.58445885  3.65356533  1.10239838
  25.24770601 18.18668730 14.34227152
  27.23602870 10.56941172  5.74083084
  10.59960135 11.26597916  9.70648174
  27.23996077 12.91011043  7.39728388
  10.58867515  8.92386244  8.05131100
  20.33746073 14.55270105  0.09264509
  17.50261433  7.28780761 15.34496686
  20.33691413 16.88810331  1.75670265
  17.50188214  4.94810317 13.68805728
  23.38013399  6.70528535  1.76539233
  14.45257758 15.12595208 13.68759282
  24.80186472  4.70000833  8.05173607
  13.04170084 17.15763492  7.39770640
  14.45205906  3.88882853  5.73920427
  23.38803287 17.94468120  9.70380631
  22.76547697  3.53554021  9.70218917
  15.06375856 18.30211200  5.75353527
  21.35664133  7.87693206  0.10145859
  16.47896595 13.95476006 15.34517230
  24.79822647 12.68289453 13.68655734
  13.03454979  9.15985593  1.75719265
  16.48455490  2.72487897  7.39492803
  21.36009900 19.11463430  8.04871566
  22.76881813 11.51093146 15.34375799
  15.06215484 10.33064221  0.10180691
  27.22760900  8.92631886  8.04904340
  10.60072519 12.90265674  7.39637216
  27.23802996 11.27326999  9.70408091
  10.59756749 10.55859835  5.74159676
  20.33339100  4.94604152 13.67807360
  17.50643835 16.88944796  1.75594841
  20.33151886  7.28465571 15.34382100
  17.50743071 14.54904406  0.09916654
  23.37567072  3.88611593  5.73963208
  14.45439322 17.95165069  9.69076790
  24.79555139  9.15949243  1.75554541
  13.03782431 12.67493535 13.68869157
  14.45002056  6.70699568  1.75830981
  23.38117955 15.13420482 13.68713047
  22.76860690 10.32765333  0.09820649
  15.06090597 11.50627073 15.35186948
  21.34848942  2.73925245  7.39320668
  16.47187447 19.10628484  8.04757803
  24.80494092 17.13372219  7.39348183
  13.03507352  4.70830998  8.04759106
  16.47901603  7.87870242  0.10138810
  21.35373186 13.96355780 15.34244229
  22.77427958 18.29642714  5.73787081
  15.06303011  3.53866271  9.70367154
  21.98475885  5.94402877  7.75093222
 


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


 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 :      6432     6425

 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   142871. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19989. kBytes
   fftplans  :      14886. kBytes
   grid      :      48978. kBytes
   one-center:        248. kBytes
   wavefun   :      28770. kBytes
 
     INWAV:  cpu time    4.0290: real time    4.1277
 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          432 (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    0.0087: real time    0.0091


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


    POTLOK:  cpu time    0.8036: real time    0.8045
    SETDIJ:  cpu time    0.0325: real time    0.0326
    TRIAL :  cpu time    7.4976: real time    7.5305
    CORREC:  cpu time    3.7086: real time    3.7268
    CHARGE:  cpu time    1.0015: real time    1.1234
    --------------------------------------------
      LOOP:  cpu time   13.0497: real time   13.2385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097753E+04  (-0.8425681E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9734968 magnetization       0.2543889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78772.16778615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.33567383
  PAW double counting   =     72887.13331799   -75170.82740208
  entropy T*S    EENTRO =        -0.00000728
  eigenvalues    EBANDS =     -8441.51627344
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.75301238 eV

  energy without entropy =    -1097.75300509  energy(sigma->0) =    -1097.75300874


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




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


    POTLOK:  cpu time    0.7970: real time    0.7995
    SETDIJ:  cpu time    0.0350: real time    0.0360
    TRIAL :  cpu time    7.5600: real time    7.5745
    CORREC:  cpu time    3.7273: real time    3.7394
    CHARGE:  cpu time    1.1189: real time    1.1210
    --------------------------------------------
      LOOP:  cpu time   13.2389: real time   13.2717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2500767E+01  (-0.6423243E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8735614 magnetization       0.3497023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78866.25029703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.11561175
  PAW double counting   =     72923.79082522   -75211.12271077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8342.08005725
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.25224565 eV

  energy without entropy =    -1095.25224565  energy(sigma->0) =    -1095.25224565


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




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


    POTLOK:  cpu time    0.7949: real time    0.7972
    SETDIJ:  cpu time    0.0309: real time    0.0309
    TRIAL :  cpu time    7.5448: real time    7.5521
    CORREC:  cpu time    3.7218: real time    3.7264
    CHARGE:  cpu time    1.1195: real time    1.1205
    --------------------------------------------
      LOOP:  cpu time   13.2127: real time   13.2280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7588200E+00  (-0.4443577E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8938812 magnetization       0.3355116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78728.72167582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.11460400
  PAW double counting   =     72874.58775143   -75155.67027470
  entropy T*S    EENTRO =        -0.00282885
  eigenvalues    EBANDS =     -8485.61586024
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.01106563 eV

  energy without entropy =    -1096.00823678  energy(sigma->0) =    -1096.00965120


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




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


    POTLOK:  cpu time    0.7945: real time    0.7949
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.5735: real time    7.6032
    CORREC:  cpu time    3.7746: real time    3.7807
    CHARGE:  cpu time    1.1284: real time    1.1316
    --------------------------------------------
      LOOP:  cpu time   13.3031: real time   13.3425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1279312E+01  (-0.6273950E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9811274 magnetization       0.2498173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78748.02028261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.18966467
  PAW double counting   =     72879.02383030   -75161.89034296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8465.88480819
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.29037793 eV

  energy without entropy =    -1097.29037793  energy(sigma->0) =    -1097.29037793


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




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


    POTLOK:  cpu time    0.7985: real time    0.8001
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time    7.4544: real time    7.4698
    CORREC:  cpu time    3.7255: real time    3.7286
    CHARGE:  cpu time    1.1109: real time    1.1124
    --------------------------------------------
      LOOP:  cpu time   13.1217: real time   13.1432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2475915E+01  (-0.6626629E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8720479 magnetization       0.3486757

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78871.37176717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.17520652
  PAW double counting   =     72926.07341748   -75214.03999521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8335.94571461
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1094.81446328 eV

  energy without entropy =    -1094.81446328  energy(sigma->0) =    -1094.81446328


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




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


    POTLOK:  cpu time    0.7944: real time    0.7951
    SETDIJ:  cpu time    0.0319: real time    0.0319
    TRIAL :  cpu time    7.4089: real time    7.4567
    CORREC:  cpu time    3.8020: real time    3.8058
    CHARGE:  cpu time    1.1212: real time    1.1225
    --------------------------------------------
      LOOP:  cpu time   13.1593: real time   13.2128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440948E+01  (-0.2627701E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9126671 magnetization       0.3138145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78729.31152797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.08169006
  PAW double counting   =     72873.63079151   -75154.88049382
  entropy T*S    EENTRO =        -0.00526473
  eigenvalues    EBANDS =     -8485.07026121
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.25541172 eV

  energy without entropy =    -1096.25014699  energy(sigma->0) =    -1096.25277936


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




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


    POTLOK:  cpu time    0.7953: real time    0.7957
    SETDIJ:  cpu time    0.0309: real time    0.0308
    TRIAL :  cpu time    7.6571: real time    7.6634
    CORREC:  cpu time    3.7592: real time    3.7618
    CHARGE:  cpu time    1.1206: real time    1.1228
    --------------------------------------------
      LOOP:  cpu time   13.3639: real time   13.3753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534004E+01  (-0.7179268E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9378302 magnetization       0.2889436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78778.17186032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.37154969
  PAW double counting   =     72889.76417864   -75173.61156935
  entropy T*S    EENTRO =        -0.00524131
  eigenvalues    EBANDS =     -8435.43083906
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.78941541 eV

  energy without entropy =    -1097.78417410  energy(sigma->0) =    -1097.78679476


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




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


    POTLOK:  cpu time    0.7969: real time    0.7972
    SETDIJ:  cpu time    0.0315: real time    0.0315
    TRIAL :  cpu time    7.4047: real time    7.4127
    CORREC:  cpu time    3.8209: real time    3.8269
    CHARGE:  cpu time    1.1319: real time    1.1322
    --------------------------------------------
      LOOP:  cpu time   13.1869: real time   13.2014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3584320E+00  (-0.7568346E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8754073 magnetization       0.3484591

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78814.36503022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.64357858
  PAW double counting   =     72903.40942198   -75188.63731188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8397.77079028
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.43098343 eV

  energy without entropy =    -1097.43098343  energy(sigma->0) =    -1097.43098343


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




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


    POTLOK:  cpu time    0.9609: real time    0.9612
    SETDIJ:  cpu time    0.0664: real time    0.0665
    TRIAL :  cpu time    7.5319: real time    7.5356
    CORREC:  cpu time    3.7208: real time    3.7241
    CHARGE:  cpu time    1.1195: real time    1.1196
    --------------------------------------------
      LOOP:  cpu time   13.4004: real time   13.4079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1030362E+01  (-0.1564858E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8834814 magnetization       0.3445452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78730.33682741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.08723201
  PAW double counting   =     72873.68416359   -75155.26177634
  entropy T*S    EENTRO =        -0.00083198
  eigenvalues    EBANDS =     -8483.86780268
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.40062112 eV

  energy without entropy =    -1096.39978914  energy(sigma->0) =    -1096.40020513


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




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


    POTLOK:  cpu time    0.7949: real time    0.7961
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    7.4740: real time    7.4797
    CORREC:  cpu time    3.7410: real time    3.7448
    CHARGE:  cpu time    1.1400: real time    1.1422
    --------------------------------------------
      LOOP:  cpu time   13.1826: real time   13.1955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4198908E+00  (-0.2848212E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9816970 magnetization       0.2505351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78735.75517898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.12276272
  PAW double counting   =     72875.03973130   -75157.29363473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8478.22774995
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.82051191 eV

  energy without entropy =    -1096.82051191  energy(sigma->0) =    -1096.82051191


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




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


    POTLOK:  cpu time    0.7861: real time    0.8654
    SETDIJ:  cpu time    0.0318: real time    0.0318
    TRIAL :  cpu time    7.5481: real time    7.5528
    CORREC:  cpu time    3.7255: real time    3.7273
    CHARGE:  cpu time    1.1170: real time    1.1174
    --------------------------------------------
      LOOP:  cpu time   13.2112: real time   13.2976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1794028E+01  (-0.5467676E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8671723 magnetization       0.3493067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78870.34212824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.18934793
  PAW double counting   =     72926.48248201   -75214.30796589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8337.34260929
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.02648375 eV

  energy without entropy =    -1095.02648375  energy(sigma->0) =    -1095.02648375


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




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


    POTLOK:  cpu time    0.8182: real time    0.8191
    SETDIJ:  cpu time    0.0314: real time    0.0315
    TRIAL :  cpu time    7.5990: real time    7.6036
    CORREC:  cpu time    3.7283: real time    3.7308
    CHARGE:  cpu time    1.1204: real time    1.1213
    --------------------------------------------
      LOOP:  cpu time   13.2981: real time   13.3070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147691E+01  (-0.2143333E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8770225 magnetization       0.3466981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78727.88228004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.03714503
  PAW double counting   =     72872.49485990   -75153.51042854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8486.60786066
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.17417460 eV

  energy without entropy =    -1096.17417460  energy(sigma->0) =    -1096.17417460


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




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


    POTLOK:  cpu time    0.7954: real time    0.7957
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.4585: real time    7.5737
    CORREC:  cpu time    3.7253: real time    3.7289
    CHARGE:  cpu time    1.1174: real time    1.1175
    --------------------------------------------
      LOOP:  cpu time   13.1293: real time   13.2484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3838754E+00  (-0.7465139E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9276232 magnetization       0.2988098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78730.99519529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.08140422
  PAW double counting   =     72873.48829124   -75155.28635149
  entropy T*S    EENTRO =        -0.00557910
  eigenvalues    EBANDS =     -8483.14058843
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.55805003 eV

  energy without entropy =    -1096.55247093  energy(sigma->0) =    -1096.55526048


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




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


    POTLOK:  cpu time    0.8519: real time    0.8530
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time    7.4963: real time    7.5023
    CORREC:  cpu time    3.7699: real time    3.7717
    CHARGE:  cpu time    1.1093: real time    1.1096
    --------------------------------------------
      LOOP:  cpu time   13.2598: real time   13.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146498E+01  (-0.1498645E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8785394 magnetization       0.3466095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78798.94880010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.52196894
  PAW double counting   =     72897.66948474   -75182.31052907
  entropy T*S    EENTRO =        -0.00000012
  eigenvalues    EBANDS =     -8413.92548320
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.70454808 eV

  energy without entropy =    -1097.70454796  energy(sigma->0) =    -1097.70454802


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




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


    POTLOK:  cpu time    0.7951: real time    0.7954
    SETDIJ:  cpu time    0.0315: real time    0.0315
    TRIAL :  cpu time    7.4619: real time    7.4739
    CORREC:  cpu time    3.7638: real time    3.7668
    CHARGE:  cpu time    1.1187: real time    1.1189
    --------------------------------------------
      LOOP:  cpu time   13.1718: real time   13.1871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1100067E+01  (-0.5630234E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9538036 magnetization       0.2736222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78731.70569917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.09345897
  PAW double counting   =     72873.71966262   -75155.63548587
  entropy T*S    EENTRO =        -0.00384461
  eigenvalues    EBANDS =     -8482.37080719
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.60448105 eV

  energy without entropy =    -1096.60063644  energy(sigma->0) =    -1096.60255874


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




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


    POTLOK:  cpu time    0.7941: real time    0.7943
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.4730: real time    7.4810
    CORREC:  cpu time    3.8266: real time    3.8279
    CHARGE:  cpu time    1.1397: real time    1.1398
    --------------------------------------------
      LOOP:  cpu time   13.2652: real time   13.2749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1477844E+00  (-0.1221187E+02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8721747 magnetization       0.3484287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78836.63266029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.84046627
  PAW double counting   =     72912.45162934   -75198.52352718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8374.17871866
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.75226543 eV

  energy without entropy =    -1096.75226543  energy(sigma->0) =    -1096.75226543


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




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


    POTLOK:  cpu time    0.8021: real time    0.8025
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.4111: real time    7.4138
    CORREC:  cpu time    3.7354: real time    3.7456
    CHARGE:  cpu time    1.1090: real time    1.1091
    --------------------------------------------
      LOOP:  cpu time   13.0897: real time   13.1030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3818199E+00  (-0.1022510E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8779765 magnetization       0.3472167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78729.47964434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.05727018
  PAW double counting   =     72872.84464772   -75154.28729550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8484.79981326
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.37044549 eV

  energy without entropy =    -1096.37044549  energy(sigma->0) =    -1096.37044549


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




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


    POTLOK:  cpu time    0.8631: real time    0.8710
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.8537: real time    7.8597
    CORREC:  cpu time    3.7461: real time    3.7482
    CHARGE:  cpu time    1.1203: real time    1.1207
    --------------------------------------------
      LOOP:  cpu time   13.6154: real time   13.6316

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1907510E+00  (-0.5168292E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8816554 magnetization       0.3459498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78731.28862608
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.08844314
  PAW double counting   =     72873.62917789   -75155.49749677
  entropy T*S    EENTRO =        -0.00028703
  eigenvalues    EBANDS =     -8482.78708443
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.56119653 eV

  energy without entropy =    -1096.56090950  energy(sigma->0) =    -1096.56105302


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




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


    POTLOK:  cpu time    0.8229: real time    0.8231
    SETDIJ:  cpu time    0.0309: real time    0.0309
    TRIAL :  cpu time    7.4336: real time    7.4372
    CORREC:  cpu time    3.7193: real time    3.7209
    CHARGE:  cpu time    1.1200: real time    1.1202
    --------------------------------------------
      LOOP:  cpu time   13.1529: real time   13.1586

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1405625E+00  (-0.7117768E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9781544 magnetization       0.2539226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78733.28317190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.10990247
  PAW double counting   =     72874.36829955   -75156.50278304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8480.68810879
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.70175902 eV

  energy without entropy =    -1096.70175902  energy(sigma->0) =    -1096.70175902


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




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


    POTLOK:  cpu time    0.9415: real time    0.9422
    SETDIJ:  cpu time    0.0365: real time    0.0365
    TRIAL :  cpu time    7.5560: real time    7.5612
    CORREC:  cpu time   14.8607: real time   14.8657
    CHARGE:  cpu time    1.1214: real time    1.1215
    --------------------------------------------
      LOOP:  cpu time   24.5172: real time   24.5278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1377643E+01  (-0.7908848E+01)
 number of electron     751.0000021 magnetization       0.9999999
 augmentation part      135.7163013 magnetization       0.3680204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78866.94510651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.15738561
  PAW double counting   =     72925.45522704   -75212.90477365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8341.38123842
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.32411622 eV

  energy without entropy =    -1095.32411622  energy(sigma->0) =    -1095.32411622


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




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


    POTLOK:  cpu time    0.7941: real time    0.7954
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4325: real time    7.4594
    CORREC:  cpu time    3.8552: real time    3.8574
    CHARGE:  cpu time    1.1194: real time    1.1197
    --------------------------------------------
      LOOP:  cpu time   13.2336: real time   13.2640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6741903E+01  (-0.6056862E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9710447 magnetization       0.3374351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78677.02111997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3132.96784593
  PAW double counting   =     72848.15100921   -75119.95917047
  entropy T*S    EENTRO =        -0.00574111
  eigenvalues    EBANDS =     -8538.01516808
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1088.58221367 eV

  energy without entropy =    -1088.57647256  energy(sigma->0) =    -1088.57934311


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




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


    POTLOK:  cpu time    0.7942: real time    0.7951
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.5326: real time    7.5376
    CORREC:  cpu time    3.7187: real time    3.7201
    CHARGE:  cpu time    1.1124: real time    1.1125
    --------------------------------------------
      LOOP:  cpu time   13.1900: real time   13.1972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6082786E+01  (-0.3672824E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9282540 magnetization       0.3407139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78744.68806321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.61733611
  PAW double counting   =     72893.18594777   -75181.92711814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8461.14175073
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1094.66499960 eV

  energy without entropy =    -1094.66499960  energy(sigma->0) =    -1094.66499960


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




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


    POTLOK:  cpu time    0.7962: real time    0.7965
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4239: real time    7.4291
    CORREC:  cpu time    3.8457: real time    3.8483
    CHARGE:  cpu time    1.1195: real time    1.1200
    --------------------------------------------
      LOOP:  cpu time   13.2174: real time   13.2259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1838231E+01  (-0.6457181E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9239391 magnetization       0.3401642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78737.90326316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41863072
  PAW double counting   =     72883.46533857   -75169.32905823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8472.44926820
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.50323059 eV

  energy without entropy =    -1096.50323059  energy(sigma->0) =    -1096.50323059


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




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


    POTLOK:  cpu time    0.9387: real time    0.9399
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    7.4326: real time    7.4344
    CORREC:  cpu time    3.7315: real time    3.7338
    CHARGE:  cpu time    1.1173: real time    1.1177
    --------------------------------------------
      LOOP:  cpu time   13.2537: real time   13.2592

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1243179E+00  (-0.4372661E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9214964 magnetization       0.3394122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78737.93586822
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.38541169
  PAW double counting   =     72882.67017957   -75168.27111391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8472.77054736
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.62754852 eV

  energy without entropy =    -1096.62754852  energy(sigma->0) =    -1096.62754852


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




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


    POTLOK:  cpu time    0.7968: real time    0.7971
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.5200: real time    7.5251
    CORREC:  cpu time    3.7164: real time    3.7176
    CHARGE:  cpu time    1.1395: real time    1.1400
    --------------------------------------------
      LOOP:  cpu time   13.2047: real time   13.2117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8487199E-01  (-0.2942940E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9224466 magnetization       0.3362699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78737.99830661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.36260383
  PAW double counting   =     72882.15116201   -75167.62025660
  entropy T*S    EENTRO =        -0.00107079
  eigenvalues    EBANDS =     -8472.90201284
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.71242050 eV

  energy without entropy =    -1096.71134971  energy(sigma->0) =    -1096.71188511


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




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


    POTLOK:  cpu time    0.8656: real time    0.8689
    SETDIJ:  cpu time    0.0316: real time    0.0316
    TRIAL :  cpu time    7.5360: real time    7.5384
    CORREC:  cpu time    3.7364: real time    3.7379
    CHARGE:  cpu time    1.1212: real time    1.1215
    --------------------------------------------
      LOOP:  cpu time   13.2923: real time   13.2998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2113680E+00  (-0.2551655E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9969138 magnetization       0.2529416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78742.28018544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.36401897
  PAW double counting   =     72883.09461545   -75168.63170878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8468.76384758
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.92378846 eV

  energy without entropy =    -1096.92378846  energy(sigma->0) =    -1096.92378846


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




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


    POTLOK:  cpu time    0.7964: real time    0.7966
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time    7.4739: real time    7.4778
    CORREC:  cpu time    3.7153: real time    3.7180
    CHARGE:  cpu time    1.1097: real time    1.1098
    --------------------------------------------
      LOOP:  cpu time   13.1275: real time   13.1344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2538575E+01  (-0.1336374E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8309061 magnetization       0.3566053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78871.08844036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.21635561
  PAW double counting   =     72929.47705251   -75219.35032182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8333.93424882
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1094.38521316 eV

  energy without entropy =    -1094.38521316  energy(sigma->0) =    -1094.38521316


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




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


    POTLOK:  cpu time    0.7938: real time    0.7942
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.6020: real time    7.6184
    CORREC:  cpu time    3.7302: real time    3.7312
    CHARGE:  cpu time    1.0867: real time    1.0868
    --------------------------------------------
      LOOP:  cpu time   13.2452: real time   13.2645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6592902E+00  (-0.1550861E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9822402 magnetization       0.2531214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78717.78487040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3133.82768601
  PAW double counting   =     72868.59282611   -75147.74590486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8497.22862995
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.04450337 eV

  energy without entropy =    -1095.04450337  energy(sigma->0) =    -1095.04450337


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




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


    POTLOK:  cpu time    0.7942: real time    0.7951
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.5528: real time    7.5560
    CORREC:  cpu time    3.7545: real time    3.7562
    CHARGE:  cpu time    1.1214: real time    1.1220
    --------------------------------------------
      LOOP:  cpu time   13.2550: real time   13.2614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3899704E+00  (-0.1278165E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8769507 magnetization       0.3373698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78863.74426501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.07726253
  PAW double counting   =     72925.73903782   -75214.61197826
  entropy T*S    EENTRO =        -0.00000003
  eigenvalues    EBANDS =     -8342.40897976
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1094.65453296 eV

  energy without entropy =    -1094.65453293  energy(sigma->0) =    -1094.65453295


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




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


    POTLOK:  cpu time    0.7962: real time    0.7967
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.4296: real time    7.4500
    CORREC:  cpu time    3.7547: real time    3.7564
    CHARGE:  cpu time    1.1061: real time    1.1064
    --------------------------------------------
      LOOP:  cpu time   13.1188: real time   13.1415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1628335E+01  (-0.9486885E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      136.0014634 magnetization       0.2375941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78727.62346318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.08284140
  PAW double counting   =     72874.18888075   -75156.01208420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8486.21343222
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.28286778 eV

  energy without entropy =    -1096.28286778  energy(sigma->0) =    -1096.28286778


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




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


    POTLOK:  cpu time    0.8133: real time    0.8136
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    7.4780: real time    7.4817
    CORREC:  cpu time   14.9131: real time   14.9279
    CHARGE:  cpu time    1.1026: real time    1.1106
    --------------------------------------------
      LOOP:  cpu time   24.3402: real time   24.3670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3153378E+01  (-0.2290657E+02)
 number of electron     751.0000021 magnetization       0.9999999
 augmentation part      135.3850353 magnetization       0.3863438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78889.44849147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.44639284
  PAW double counting   =     72936.68231304   -75226.23251723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8314.87157640
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1093.12948951 eV

  energy without entropy =    -1093.12948951  energy(sigma->0) =    -1093.12948951


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




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


    POTLOK:  cpu time    0.7978: real time    0.8018
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.5277: real time    7.5302
    CORREC:  cpu time    3.7580: real time    3.7618
    CHARGE:  cpu time    1.1204: real time    1.1208
    --------------------------------------------
      LOOP:  cpu time   13.2362: real time   13.2470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2602231E+02  (-0.2244335E+02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      136.1217226 magnetization       0.3652768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78544.69512028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3129.65452381
  PAW double counting   =     72757.61294822   -75012.65550944
  entropy T*S    EENTRO =        -0.00186159
  eigenvalues    EBANDS =     -8662.31840656
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1067.10717454 eV

  energy without entropy =    -1067.10531295  energy(sigma->0) =    -1067.10624375


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




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


    POTLOK:  cpu time    0.7955: real time    0.7965
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.5326: real time    7.5386
    CORREC:  cpu time    3.7224: real time    3.7242
    CHARGE:  cpu time    1.1176: real time    1.1184
    --------------------------------------------
      LOOP:  cpu time   13.2001: real time   13.2098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2238669E+02  (-0.2924606E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      136.0851908 magnetization       0.3523628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78772.99167629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3136.35553837
  PAW double counting   =     72939.57643037   -75235.88574723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8421.84093703
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1089.49386369 eV

  energy without entropy =    -1089.49386369  energy(sigma->0) =    -1089.49386369


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




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


    POTLOK:  cpu time    0.7949: real time    0.7954
    SETDIJ:  cpu time    0.0314: real time    0.0315
    TRIAL :  cpu time    7.5829: real time    7.5947
    CORREC:  cpu time    3.7789: real time    3.7808
    CHARGE:  cpu time    1.1092: real time    1.1140
    --------------------------------------------
      LOOP:  cpu time   13.2983: real time   13.3172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4660918E+01  (-0.1167520E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      136.0989355 magnetization       0.2598548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78779.51767932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3136.19816826
  PAW double counting   =     72943.81801167   -75238.15127227
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8421.79640011
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1094.15478205 eV

  energy without entropy =    -1094.15478205  energy(sigma->0) =    -1094.15478205


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




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


    POTLOK:  cpu time    0.8011: real time    0.8016
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4558: real time    7.4590
    CORREC:  cpu time    3.7506: real time    3.7514
    CHARGE:  cpu time    1.1183: real time    1.1187
    --------------------------------------------
      LOOP:  cpu time   13.1579: real time   13.1628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1794675E+01  (-0.4699920E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9769451 magnetization       0.2613803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78915.90260969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3136.77166770
  PAW double counting   =     72980.79533340   -75274.82606108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8284.49282679
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1092.36010676 eV

  energy without entropy =    -1092.36010676  energy(sigma->0) =    -1092.36010676


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




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


    POTLOK:  cpu time    0.7956: real time    0.7959
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.4468: real time    7.4605
    CORREC:  cpu time    3.7259: real time    3.7296
    CHARGE:  cpu time    1.1197: real time    1.1199
    --------------------------------------------
      LOOP:  cpu time   13.1197: real time   13.1375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1918481E+00  (-0.6623552E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8628009 magnetization       0.2709191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78893.72507967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.66808258
  PAW double counting   =     72956.03394701   -75243.02050999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8312.80278455
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1092.55195491 eV

  energy without entropy =    -1092.55195491  energy(sigma->0) =    -1092.55195491


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




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


    POTLOK:  cpu time    0.8205: real time    0.8209
    SETDIJ:  cpu time    0.0317: real time    0.0317
    TRIAL :  cpu time    7.4392: real time    7.4417
    CORREC:  cpu time    3.8803: real time    3.8821
    CHARGE:  cpu time    1.1181: real time    1.1181
    --------------------------------------------
      LOOP:  cpu time   13.2909: real time   13.2954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6858571E+00  (-0.7366527E+00)
 number of electron     751.0000021 magnetization       0.9999999
 augmentation part      135.6410600 magnetization       0.4302841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78861.49134404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.50398182
  PAW double counting   =     72927.64471153   -75208.03419751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8351.15535357
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1093.23781205 eV

  energy without entropy =    -1093.23781205  energy(sigma->0) =    -1093.23781205


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




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


    POTLOK:  cpu time    0.7968: real time    0.7973
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.4112: real time    7.4141
    CORREC:  cpu time    3.6414: real time    3.7481
    CHARGE:  cpu time    1.1358: real time    1.1368
    --------------------------------------------
      LOOP:  cpu time   13.0170: real time   13.1281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2237805E+00  (-0.1914271E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9109686 magnetization       0.2732343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78689.30508890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3132.38165783
  PAW double counting   =     72849.87227087   -75118.90904200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8532.34821901
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1093.01403150 eV

  energy without entropy =    -1093.01403150  energy(sigma->0) =    -1093.01403150


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




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


    POTLOK:  cpu time    0.8362: real time    0.8402
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.8337: real time    7.8371
    CORREC:  cpu time    3.7260: real time    3.7296
    CHARGE:  cpu time    1.1615: real time    1.1617
    --------------------------------------------
      LOOP:  cpu time   13.5891: real time   13.6002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1174162E+01  (-0.1323903E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9706109 magnetization       0.3483504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78858.97875810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.55405385
  PAW double counting   =     72924.51009178   -75208.48463952
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -8351.08333096
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1094.18819324 eV

  energy without entropy =    -1094.18819323  energy(sigma->0) =    -1094.18819323


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




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


    POTLOK:  cpu time    0.7998: real time    0.8001
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.3967: real time    7.3997
    CORREC:  cpu time    3.7514: real time    3.7528
    CHARGE:  cpu time    1.1188: real time    1.1191
    --------------------------------------------
      LOOP:  cpu time   13.0985: real time   13.1036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297549E+01  (-0.5153664E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9386960 magnetization       0.3560099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78739.31222382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.72460428
  PAW double counting   =     72898.31340185   -75185.37465675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8469.13125741
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.48574215 eV

  energy without entropy =    -1095.48574214  energy(sigma->0) =    -1095.48574215


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




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


    POTLOK:  cpu time    0.8866: real time    0.8923
    SETDIJ:  cpu time    0.0331: real time    0.0331
    TRIAL :  cpu time    7.5775: real time    7.5895
    CORREC:  cpu time    3.8046: real time    3.8054
    CHARGE:  cpu time    1.1175: real time    1.1177
    --------------------------------------------
      LOOP:  cpu time   13.4201: real time   13.4388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8429956E+00  (-0.1060011E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9314346 magnetization       0.3572836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78739.84124829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.52148726
  PAW double counting   =     72892.31001935   -75177.71055048
  entropy T*S    EENTRO =        -0.00000871
  eigenvalues    EBANDS =     -8470.90283530
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.32873776 eV

  energy without entropy =    -1096.32872905  energy(sigma->0) =    -1096.32873340


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




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


    POTLOK:  cpu time    0.7976: real time    0.7978
    SETDIJ:  cpu time    0.0317: real time    0.0317
    TRIAL :  cpu time    7.4572: real time    7.4602
    CORREC:  cpu time    3.7387: real time    3.7420
    CHARGE:  cpu time    1.1145: real time    1.1146
    --------------------------------------------
      LOOP:  cpu time   13.1408: real time   13.1473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2039545E+00  (-0.1021528E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      136.0133940 magnetization       0.2707886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78740.37063836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.47179114
  PAW double counting   =     72890.98378831   -75176.05555735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8470.85645704
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.53269229 eV

  energy without entropy =    -1096.53269229  energy(sigma->0) =    -1096.53269229


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




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


    POTLOK:  cpu time    0.7969: real time    0.7972
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.5120: real time    7.5141
    CORREC:  cpu time    3.7471: real time    3.7482
    CHARGE:  cpu time    1.1150: real time    1.1151
    --------------------------------------------
      LOOP:  cpu time   13.2032: real time   13.2069

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1360874E+01  (-0.4153131E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8962240 magnetization       0.3664834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78872.24962212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.41857772
  PAW double counting   =     72938.16940674   -75227.76472449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8334.03984546
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.17181790 eV

  energy without entropy =    -1095.17181790  energy(sigma->0) =    -1095.17181790


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




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


    POTLOK:  cpu time    0.8433: real time    0.8438
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4479: real time    7.4624
    CORREC:  cpu time    3.7408: real time    3.7507
    CHARGE:  cpu time    1.1173: real time    1.1177
    --------------------------------------------
      LOOP:  cpu time   13.1819: real time   13.2071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9120385E+00  (-0.2462320E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9017648 magnetization       0.3623505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78732.97953322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.26020048
  PAW double counting   =     72884.97843970   -75167.66406388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8479.97328922
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.08385643 eV

  energy without entropy =    -1096.08385643  energy(sigma->0) =    -1096.08385643


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




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


    POTLOK:  cpu time    0.8037: real time    0.8039
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    7.4776: real time    7.4811
    CORREC:  cpu time    3.7559: real time    3.7593
    CHARGE:  cpu time    1.1155: real time    1.1156
    --------------------------------------------
      LOOP:  cpu time   13.1861: real time   13.1978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4267179E+00  (-0.6790132E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9922624 magnetization       0.2719439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78735.42482832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.27860450
  PAW double counting   =     72885.30955169   -75168.43981739
  entropy T*S    EENTRO =        -0.00000362
  eigenvalues    EBANDS =     -8477.52847449
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.51057430 eV

  energy without entropy =    -1096.51057068  energy(sigma->0) =    -1096.51057249


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




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


    POTLOK:  cpu time    0.8405: real time    0.8407
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.4580: real time    7.4596
    CORREC:  cpu time    3.7460: real time    3.7479
    CHARGE:  cpu time    1.1134: real time    1.1141
    --------------------------------------------
      LOOP:  cpu time   13.1900: real time   13.1944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1168541E+01  (-0.4355730E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8824737 magnetization       0.3683327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78867.36062584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.26338735
  PAW double counting   =     72933.71222736   -75221.85964717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8340.39176109
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.34203331 eV

  energy without entropy =    -1095.34203331  energy(sigma->0) =    -1095.34203331


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




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


    POTLOK:  cpu time    0.8019: real time    0.8022
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time    7.3805: real time    7.3834
    CORREC:  cpu time    3.7727: real time    3.7765
    CHARGE:  cpu time    1.1177: real time    1.1179
    --------------------------------------------
      LOOP:  cpu time   13.1052: real time   13.1123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6882634E+00  (-0.2579744E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8920115 magnetization       0.3634983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78730.39245939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.16032223
  PAW double counting   =     72882.17411149   -75163.98623446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8483.28042626
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.03029668 eV

  energy without entropy =    -1096.03029668  energy(sigma->0) =    -1096.03029668


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




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


    POTLOK:  cpu time    0.8017: real time    0.8019
    SETDIJ:  cpu time    0.0442: real time    0.0442
    TRIAL :  cpu time    7.6532: real time    7.6557
    CORREC:  cpu time    3.7346: real time    3.7394
    CHARGE:  cpu time    1.1186: real time    1.1187
    --------------------------------------------
      LOOP:  cpu time   13.3532: real time   13.3609

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4511552E+00  (-0.7033529E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9722950 magnetization       0.2848185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78733.41956939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.20847145
  PAW double counting   =     72883.11955851   -75165.58488716
  entropy T*S    EENTRO =        -0.00297432
  eigenvalues    EBANDS =     -8480.09941496
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.48145183 eV

  energy without entropy =    -1096.47847751  energy(sigma->0) =    -1096.47996467


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




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


    POTLOK:  cpu time    0.8474: real time    0.8476
    SETDIJ:  cpu time    0.0313: real time    0.0314
    TRIAL :  cpu time    7.4713: real time    7.4735
    CORREC:  cpu time    3.7305: real time    3.7326
    CHARGE:  cpu time    1.1201: real time    1.1205
    --------------------------------------------
      LOOP:  cpu time   13.2017: real time   13.2066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1615418E+00  (-0.1997913E+02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8776076 magnetization       0.3674036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78846.96022921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.02505682
  PAW double counting   =     72924.32977402   -75211.25255284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8362.75337425
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.31991007 eV

  energy without entropy =    -1096.31991007  energy(sigma->0) =    -1096.31991007


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




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


    POTLOK:  cpu time    0.8014: real time    0.8016
    SETDIJ:  cpu time    0.0321: real time    0.0321
    TRIAL :  cpu time    7.6949: real time    7.7072
    CORREC:  cpu time    3.9480: real time    3.9493
    CHARGE:  cpu time    1.1193: real time    1.1195
    --------------------------------------------
      LOOP:  cpu time   13.5967: real time   13.6107

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2547851E+00  (-0.2217330E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8877537 magnetization       0.3632699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78729.49956152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.12042975
  PAW double counting   =     72880.74142570   -75162.23899628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8484.48281233
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.06512498 eV

  energy without entropy =    -1096.06512498  energy(sigma->0) =    -1096.06512498


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




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


    POTLOK:  cpu time    0.8043: real time    0.8046
    SETDIJ:  cpu time    0.0339: real time    0.0339
    TRIAL :  cpu time    7.5093: real time    7.5131
    CORREC:  cpu time    3.7220: real time    3.7248
    CHARGE:  cpu time    1.1197: real time    1.1201
    --------------------------------------------
      LOOP:  cpu time   13.1904: real time   13.1977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3934176E+00  (-0.6962610E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9009225 magnetization       0.3523082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78732.52600434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.17954614
  PAW double counting   =     72881.97224751   -75164.12934299
  entropy T*S    EENTRO =        -0.00265367
  eigenvalues    EBANDS =     -8481.24937856
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.45854253 eV

  energy without entropy =    -1096.45588885  energy(sigma->0) =    -1096.45721569


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




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


    POTLOK:  cpu time    0.7985: real time    0.7988
    SETDIJ:  cpu time    0.0328: real time    0.0328
    TRIAL :  cpu time    7.4343: real time    7.4616
    CORREC:  cpu time    3.8354: real time    3.8379
    CHARGE:  cpu time    1.1112: real time    1.1118
    --------------------------------------------
      LOOP:  cpu time   13.2134: real time   13.2452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6634733E+00  (-0.6910207E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9881823 magnetization       0.2678608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78747.46588398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.27265822
  PAW double counting   =     72886.93384559   -75169.87330373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8466.28106801
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.12201587 eV

  energy without entropy =    -1097.12201587  energy(sigma->0) =    -1097.12201587


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




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


    POTLOK:  cpu time    0.8986: real time    0.8989
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    7.4561: real time    7.4588
    CORREC:  cpu time    3.7727: real time    3.7735
    CHARGE:  cpu time    1.1199: real time    1.1202
    --------------------------------------------
      LOOP:  cpu time   13.2853: real time   13.2894

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1957491E+01  (-0.3948239E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8728030 magnetization       0.3676741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78869.82110763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.25779605
  PAW double counting   =     72933.24896362   -75221.04893431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8338.09563226
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.16452482 eV

  energy without entropy =    -1095.16452482  energy(sigma->0) =    -1095.16452482


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




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


    POTLOK:  cpu time    0.7951: real time    0.7954
    SETDIJ:  cpu time    0.0309: real time    0.0310
    TRIAL :  cpu time    7.3639: real time    7.3674
    CORREC:  cpu time    3.7185: real time    3.7252
    CHARGE:  cpu time    1.1079: real time    1.1097
    --------------------------------------------
      LOOP:  cpu time   13.0173: real time   13.0297

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9158697E+00  (-0.2060630E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8831548 magnetization       0.3640006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78728.68659711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.08317675
  PAW double counting   =     72879.14813048   -75160.35285190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8485.56664242
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.08039449 eV

  energy without entropy =    -1096.08039449  energy(sigma->0) =    -1096.08039449


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




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


    POTLOK:  cpu time    0.8449: real time    0.8454
    SETDIJ:  cpu time    0.0314: real time    0.0315
    TRIAL :  cpu time    7.4602: real time    7.4630
    CORREC:  cpu time    3.7534: real time    3.7549
    CHARGE:  cpu time    1.1206: real time    1.1209
    --------------------------------------------
      LOOP:  cpu time   13.2114: real time   13.2166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3711117E+00  (-0.6890243E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9293538 magnetization       0.3203513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78731.66672570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.14523918
  PAW double counting   =     72880.45410795   -75162.33396339
  entropy T*S    EENTRO =        -0.00559640
  eigenvalues    EBANDS =     -8482.34455400
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.45150624 eV

  energy without entropy =    -1096.44590983  energy(sigma->0) =    -1096.44870804


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




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


    POTLOK:  cpu time    0.8039: real time    0.8044
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4011: real time    7.4039
    CORREC:  cpu time    3.7225: real time    3.7283
    CHARGE:  cpu time    1.0913: real time    1.1150
    --------------------------------------------
      LOOP:  cpu time   13.0510: real time   13.0838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1276004E+01  (-0.2726246E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8882376 magnetization       0.3604582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78792.30786969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.53514729
  PAW double counting   =     72901.62946149   -75186.07825793
  entropy T*S    EENTRO =        -0.00091735
  eigenvalues    EBANDS =     -8420.79478479
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.72751032 eV

  energy without entropy =    -1097.72659297  energy(sigma->0) =    -1097.72705165


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




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


    POTLOK:  cpu time    0.7976: real time    0.7981
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.5870: real time    7.5916
    CORREC:  cpu time    3.7297: real time    3.7321
    CHARGE:  cpu time    1.1065: real time    1.1089
    --------------------------------------------
      LOOP:  cpu time   13.2529: real time   13.2629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1017165E+01  (-0.3460820E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9866330 magnetization       0.2674627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78736.25714062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.18028783
  PAW double counting   =     72881.83846692   -75164.04848004
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8477.71695149
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.71034504 eV

  energy without entropy =    -1096.71034504  energy(sigma->0) =    -1096.71034504


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




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


    POTLOK:  cpu time    0.7977: real time    0.7980
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    7.4820: real time    7.4851
    CORREC:  cpu time    3.7460: real time    3.7483
    CHARGE:  cpu time    1.1061: real time    1.1067
    --------------------------------------------
      LOOP:  cpu time   13.1651: real time   13.1714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1525583E+01  (-0.4606361E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8663866 magnetization       0.3663751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78869.47400130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3135.24377301
  PAW double counting   =     72932.35301366   -75220.04717603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8338.55476139
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.18476233 eV

  energy without entropy =    -1095.18476233  energy(sigma->0) =    -1095.18476233


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




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


    POTLOK:  cpu time    0.7962: real time    0.7969
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.5430: real time    7.5627
    CORREC:  cpu time    3.7954: real time    3.7971
    CHARGE:  cpu time    1.1174: real time    1.1177
    --------------------------------------------
      LOOP:  cpu time   13.2842: real time   13.3067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7177190E+00  (-0.2508478E+00)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8799404 magnetization       0.3622454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78726.63019570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.03552650
  PAW double counting   =     72877.27692166   -75158.03861014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8487.84051333
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1095.90248131 eV

  energy without entropy =    -1095.90248131  energy(sigma->0) =    -1095.90248131


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




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


    POTLOK:  cpu time    0.7998: real time    0.8002
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time    7.4177: real time    7.4229
    CORREC:  cpu time    3.7277: real time    3.7313
    CHARGE:  cpu time    1.1202: real time    1.1204
    --------------------------------------------
      LOOP:  cpu time   13.0978: real time   13.1072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4555537E+00  (-0.7973790E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8847308 magnetization       0.3608701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78730.25645064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.11589728
  PAW double counting   =     72879.06932994   -75160.70597887
  entropy T*S    EENTRO =        -0.00000001
  eigenvalues    EBANDS =     -8483.87522239
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.35803497 eV

  energy without entropy =    -1096.35803495  energy(sigma->0) =    -1096.35803496


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




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


    POTLOK:  cpu time    0.8141: real time    0.8161
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    7.4541: real time    7.4693
    CORREC:  cpu time    3.7966: real time    3.8034
    CHARGE:  cpu time    1.1193: real time    1.1196
    --------------------------------------------
      LOOP:  cpu time   13.2174: real time   13.2416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1494687E+00  (-0.4267440E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9521796 magnetization       0.2953738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78731.85281730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.14761545
  PAW double counting   =     72879.82721615   -75161.78745738
  entropy T*S    EENTRO =        -0.00467404
  eigenvalues    EBANDS =     -8482.13645033
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.50750371 eV

  energy without entropy =    -1096.50282967  energy(sigma->0) =    -1096.50516669


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




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


    POTLOK:  cpu time    0.8169: real time    0.8172
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.6608: real time    7.6740
    CORREC:  cpu time    3.7260: real time    3.7513
    CHARGE:  cpu time    1.1175: real time    1.1177
    --------------------------------------------
      LOOP:  cpu time   13.3533: real time   13.3924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6110388E+00  (-0.9327194E+01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8800017 magnetization       0.3622214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78825.65704689
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.79089310
  PAW double counting   =     72913.56896131   -75199.26823713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8385.84282857
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.11854249 eV

  energy without entropy =    -1097.11854249  energy(sigma->0) =    -1097.11854249


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




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


    POTLOK:  cpu time    0.8022: real time    0.8031
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.3876: real time    7.3912
    CORREC:  cpu time    3.8879: real time    3.9131
    CHARGE:  cpu time    1.1212: real time    1.1217
    --------------------------------------------
      LOOP:  cpu time   13.2312: real time   13.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7502226E+00  (-0.7004433E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.8843199 magnetization       0.3611834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78730.48770144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.11758527
  PAW double counting   =     72878.89855263   -75160.55457018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8483.63657591
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.36831991 eV

  energy without entropy =    -1096.36831991  energy(sigma->0) =    -1096.36831991


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




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


    POTLOK:  cpu time    0.9453: real time    0.9464
    SETDIJ:  cpu time    0.0345: real time    0.0345
    TRIAL :  cpu time    7.4576: real time    7.4627
    CORREC:  cpu time    3.6846: real time    3.6867
    CHARGE:  cpu time    1.1081: real time    1.1089
    --------------------------------------------
      LOOP:  cpu time   13.2310: real time   13.2401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323832E+00  (-0.4108475E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9222550 magnetization       0.3251526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78731.89858793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.14651733
  PAW double counting   =     72879.58141451   -75161.52650193
  entropy T*S    EENTRO =        -0.00542449
  eigenvalues    EBANDS =     -8482.09793480
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1096.50070311 eV

  energy without entropy =    -1096.49527862  energy(sigma->0) =    -1096.49799086


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




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


    POTLOK:  cpu time    0.7966: real time    0.7972
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.3618: real time    7.3695
    CORREC:  cpu time    3.6845: real time    3.6857
    CHARGE:  cpu time    1.1165: real time    1.1221
    --------------------------------------------
      LOOP:  cpu time   12.9914: real time   13.0064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257874E+01  (-0.5937026E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9257128 magnetization       0.3216769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.26613192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.45712392
  PAW double counting   =     72897.02268337   -75181.07196764
  entropy T*S    EENTRO =        -0.00554159
  eigenvalues    EBANDS =     -8431.18924990
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.75857694 eV

  energy without entropy =    -1097.75303536  energy(sigma->0) =    -1097.75580615


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




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


    POTLOK:  cpu time    0.8742: real time    0.8746
    SETDIJ:  cpu time    0.0324: real time    0.0324
    TRIAL :  cpu time    7.5046: real time    7.5082
    CORREC:  cpu time    3.7367: real time    3.7419
    CHARGE:  cpu time    1.1181: real time    1.1185
    --------------------------------------------
      LOOP:  cpu time   13.2773: real time   13.2869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954540E-02  (-0.3728378E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9227865 magnetization       0.3245072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78787.24657532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.49174964
  PAW double counting   =     72898.81764295   -75183.05766585
  entropy T*S    EENTRO =        -0.00545051
  eigenvalues    EBANDS =     -8426.05453103
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.76053148 eV

  energy without entropy =    -1097.75508097  energy(sigma->0) =    -1097.75780623


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




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


    POTLOK:  cpu time    0.7954: real time    0.7965
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    7.4415: real time    7.4449
    CORREC:  cpu time    3.7060: real time    3.7089
    CHARGE:  cpu time    1.1100: real time    1.1106
    --------------------------------------------
      LOOP:  cpu time   13.0858: real time   13.0938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6505285E-03  (-0.2133152E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9244951 magnetization       0.3227723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.17454823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.46278093
  PAW double counting   =     72897.30733802   -75181.38720068
  entropy T*S    EENTRO =        -0.00551070
  eigenvalues    EBANDS =     -8430.25849126
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.76118201 eV

  energy without entropy =    -1097.75567132  energy(sigma->0) =    -1097.75842667


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




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


    POTLOK:  cpu time    0.7961: real time    0.7964
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.5103: real time    7.5306
    CORREC:  cpu time    3.7016: real time    3.7033
    CHARGE:  cpu time    1.1431: real time    1.1435
    --------------------------------------------
      LOOP:  cpu time   13.1835: real time   13.2062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1792180E-02  (-0.1432411E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9229570 magnetization       0.3239584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78785.65178435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.47982189
  PAW double counting   =     72898.19311871   -75182.36769962
  entropy T*S    EENTRO =        -0.00547040
  eigenvalues    EBANDS =     -8427.70530984
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.76297419 eV

  energy without entropy =    -1097.75750379  energy(sigma->0) =    -1097.76023899


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




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


    POTLOK:  cpu time    0.8413: real time    0.8417
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4205: real time    7.4239
    CORREC:  cpu time    3.6549: real time    3.6956
    CHARGE:  cpu time    1.1056: real time    1.1059
    --------------------------------------------
      LOOP:  cpu time   13.0550: real time   13.0998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479332E-02  (-0.8281793E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9244055 magnetization       0.3205446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.86614008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.46510367
  PAW double counting   =     72897.42008729   -75181.51570597
  entropy T*S    EENTRO =        -0.00556693
  eigenvalues    EBANDS =     -8429.55671773
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.76445352 eV

  energy without entropy =    -1097.75888659  energy(sigma->0) =    -1097.76167006


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




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


    POTLOK:  cpu time    0.7998: real time    0.8000
    SETDIJ:  cpu time    0.0309: real time    0.0309
    TRIAL :  cpu time    7.4598: real time    7.4773
    CORREC:  cpu time    3.7643: real time    3.7663
    CHARGE:  cpu time    1.1081: real time    1.1085
    --------------------------------------------
      LOOP:  cpu time   13.1639: real time   13.1840

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5812342E-02  (-0.3675335E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9222922 magnetization       0.3214983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78788.14136832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.48243867
  PAW double counting   =     72898.27665552   -75182.48666624
  entropy T*S    EENTRO =        -0.00553793
  eigenvalues    EBANDS =     -8425.19014828
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.77026587 eV

  energy without entropy =    -1097.76472794  energy(sigma->0) =    -1097.76749690


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




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


    POTLOK:  cpu time    0.8144: real time    0.8148
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time    7.4614: real time    7.4659
    CORREC:  cpu time    3.7024: real time    3.7036
    CHARGE:  cpu time    1.1082: real time    1.1085
    --------------------------------------------
      LOOP:  cpu time   13.1190: real time   13.1255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5532459E-02  (-0.1298441E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9206884 magnetization       0.3228408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78786.36118496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.46133275
  PAW double counting   =     72897.18935363   -75181.30447364
  entropy T*S    EENTRO =        -0.00549336
  eigenvalues    EBANDS =     -8427.04967788
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.77579833 eV

  energy without entropy =    -1097.77030497  energy(sigma->0) =    -1097.77305165


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




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


    POTLOK:  cpu time    0.8145: real time    0.8147
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.3857: real time    7.3887
    CORREC:  cpu time    3.7466: real time    3.7679
    CHARGE:  cpu time    1.1137: real time    1.1152
    --------------------------------------------
      LOOP:  cpu time   13.0929: real time   13.1190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9497394E-03  (-0.1350048E-01)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9179526 magnetization       0.3193462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78784.34649442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.44525401
  PAW double counting   =     72896.35125372   -75180.38510401
  entropy T*S    EENTRO =        -0.00546753
  eigenvalues    EBANDS =     -8429.13055372
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.77674807 eV

  energy without entropy =    -1097.77128053  energy(sigma->0) =    -1097.77401430


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




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


    POTLOK:  cpu time    0.8491: real time    0.8583
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.7473: real time    7.7520
    CORREC:  cpu time    3.6928: real time    3.6957
    CHARGE:  cpu time    1.1175: real time    1.1176
    --------------------------------------------
      LOOP:  cpu time   13.4388: real time   13.4557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1348005E-01  (-0.4296374E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9195476 magnetization       0.3167633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.31168492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.39555330
  PAW double counting   =     72893.31241058   -75177.41181019
  entropy T*S    EENTRO =        -0.00548970
  eigenvalues    EBANDS =     -8430.06361906
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79022812 eV

  energy without entropy =    -1097.78473842  energy(sigma->0) =    -1097.78748327


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




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


    POTLOK:  cpu time    0.8929: real time    0.8932
    SETDIJ:  cpu time    0.0318: real time    0.0318
    TRIAL :  cpu time    7.3965: real time    7.3995
    CORREC:  cpu time    3.7084: real time    3.7113
    CHARGE:  cpu time    1.1063: real time    1.1069
    --------------------------------------------
      LOOP:  cpu time   13.1396: real time   13.1464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4527456E-02  (-0.1390223E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9185901 magnetization       0.3174606

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78784.42071357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40647888
  PAW double counting   =     72893.30801694   -75177.51861785
  entropy T*S    EENTRO =        -0.00544268
  eigenvalues    EBANDS =     -8428.85881999
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79475557 eV

  energy without entropy =    -1097.78931290  energy(sigma->0) =    -1097.79203424


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




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


    POTLOK:  cpu time    0.8042: real time    0.8046
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.6458: real time    7.6533
    CORREC:  cpu time    3.7293: real time    3.7303
    CHARGE:  cpu time    1.1030: real time    1.1044
    --------------------------------------------
      LOOP:  cpu time   13.3145: real time   13.3248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731147E-02  (-0.1054609E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9182248 magnetization       0.3177670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.72938692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.39497693
  PAW double counting   =     72892.55521920   -75176.71966514
  entropy T*S    EENTRO =        -0.00542726
  eigenvalues    EBANDS =     -8430.58657782
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79648672 eV

  energy without entropy =    -1097.79105946  energy(sigma->0) =    -1097.79377309


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




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


    POTLOK:  cpu time    0.7952: real time    0.7955
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.4525: real time    7.4558
    CORREC:  cpu time    3.7008: real time    3.7024
    CHARGE:  cpu time    1.1071: real time    1.1071
    --------------------------------------------
      LOOP:  cpu time   13.0879: real time   13.0931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1036653E-03  (-0.6910899E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9175490 magnetization       0.3177509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.21669138
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.39169866
  PAW double counting   =     72892.35547256   -75176.49909170
  entropy T*S    EENTRO =        -0.00539467
  eigenvalues    EBANDS =     -8431.11694098
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79659039 eV

  energy without entropy =    -1097.79119572  energy(sigma->0) =    -1097.79389305


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




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


    POTLOK:  cpu time    0.7981: real time    0.7987
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.4739: real time    7.4849
    CORREC:  cpu time    3.8501: real time    3.8522
    CHARGE:  cpu time    1.1087: real time    1.1089
    --------------------------------------------
      LOOP:  cpu time   13.2628: real time   13.2766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7307508E-03  (-0.1057380E-02)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9178502 magnetization       0.3164194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78781.36493086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.39118987
  PAW double counting   =     72891.98235333   -75176.06998938
  entropy T*S    EENTRO =        -0.00540241
  eigenvalues    EBANDS =     -8432.02493914
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79732114 eV

  energy without entropy =    -1097.79191873  energy(sigma->0) =    -1097.79461993


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




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


    POTLOK:  cpu time    0.7967: real time    0.7971
    SETDIJ:  cpu time    0.0559: real time    0.0559
    TRIAL :  cpu time    7.4750: real time    7.4785
    CORREC:  cpu time    3.6937: real time    3.6956
    CHARGE:  cpu time    1.1069: real time    1.1081
    --------------------------------------------
      LOOP:  cpu time   13.1294: real time   13.1362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1323837E-02  (-0.5456112E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9187486 magnetization       0.3150712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78781.94014922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40352835
  PAW double counting   =     72892.11861599   -75176.19335516
  entropy T*S    EENTRO =        -0.00543822
  eigenvalues    EBANDS =     -8431.47627224
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79864497 eV

  energy without entropy =    -1097.79320676  energy(sigma->0) =    -1097.79592587


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




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


    POTLOK:  cpu time    0.7961: real time    0.7965
    SETDIJ:  cpu time    0.0314: real time    0.0314
    TRIAL :  cpu time    7.3605: real time    7.3656
    CORREC:  cpu time    3.6966: real time    3.7011
    CHARGE:  cpu time    1.1293: real time    1.1311
    --------------------------------------------
      LOOP:  cpu time   13.0150: real time   13.0268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3320073E-03  (-0.2390962E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9183100 magnetization       0.3149458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.30267308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41655040
  PAW double counting   =     72892.59205833   -75176.70396217
  entropy T*S    EENTRO =        -0.00542038
  eigenvalues    EBANDS =     -8430.08990196
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79897698 eV

  energy without entropy =    -1097.79355660  energy(sigma->0) =    -1097.79626679


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




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


    POTLOK:  cpu time    0.8992: real time    0.8997
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.5063: real time    7.5087
    CORREC:  cpu time    3.7755: real time    3.7781
    CHARGE:  cpu time    1.0988: real time    1.0991
    --------------------------------------------
      LOOP:  cpu time   13.3146: real time   13.3203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2485780E-03  (-0.3054175E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9188224 magnetization       0.3139743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.84203548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41673253
  PAW double counting   =     72892.37574186   -75176.45378211
  entropy T*S    EENTRO =        -0.00544510
  eigenvalues    EBANDS =     -8430.58485169
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79922556 eV

  energy without entropy =    -1097.79378045  energy(sigma->0) =    -1097.79650301


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




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


    POTLOK:  cpu time    0.8126: real time    0.8128
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time    7.4079: real time    7.4113
    CORREC:  cpu time    3.7167: real time    3.7194
    CHARGE:  cpu time    1.0800: real time    1.0980
    --------------------------------------------
      LOOP:  cpu time   13.0546: real time   13.0788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3047689E-03  (-0.9236341E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9181177 magnetization       0.3132072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.78032776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.42477337
  PAW double counting   =     72892.67935009   -75176.78447003
  entropy T*S    EENTRO =        -0.00543114
  eigenvalues    EBANDS =     -8429.62780061
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.79953033 eV

  energy without entropy =    -1097.79409918  energy(sigma->0) =    -1097.79681476


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




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


    POTLOK:  cpu time    0.8106: real time    0.8113
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.5039: real time    7.5069
    CORREC:  cpu time    3.6984: real time    3.6991
    CHARGE:  cpu time    1.1073: real time    1.1085
    --------------------------------------------
      LOOP:  cpu time   13.1525: real time   13.1581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1031677E-02  (-0.6957210E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9183794 magnetization       0.3128241

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.46389614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.42642415
  PAW double counting   =     72892.41344103   -75176.48222040
  entropy T*S    EENTRO =        -0.00544336
  eigenvalues    EBANDS =     -8429.98326921
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80056201 eV

  energy without entropy =    -1097.79511864  energy(sigma->0) =    -1097.79784032


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




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


    POTLOK:  cpu time    0.7971: real time    0.7976
    SETDIJ:  cpu time    0.0313: real time    0.0312
    TRIAL :  cpu time    7.4720: real time    7.4747
    CORREC:  cpu time    3.7193: real time    3.7213
    CHARGE:  cpu time    1.1062: real time    1.1065
    --------------------------------------------
      LOOP:  cpu time   13.1269: real time   13.1324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6921190E-04  (-0.4798210E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9179114 magnetization       0.3122747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.89103624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.42913941
  PAW double counting   =     72892.55292712   -75176.63940792
  entropy T*S    EENTRO =        -0.00543979
  eigenvalues    EBANDS =     -8429.54119993
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80063122 eV

  energy without entropy =    -1097.79519143  energy(sigma->0) =    -1097.79791132


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




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


    POTLOK:  cpu time    0.8027: real time    0.8029
    SETDIJ:  cpu time    0.0315: real time    0.0315
    TRIAL :  cpu time    7.5605: real time    7.6003
    CORREC:  cpu time    3.7361: real time    3.7380
    CHARGE:  cpu time    1.1209: real time    1.1217
    --------------------------------------------
      LOOP:  cpu time   13.2526: real time   13.2953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4880308E-03  (-0.3388775E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9180877 magnetization       0.3120157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.64852561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.42332995
  PAW double counting   =     72892.28852733   -75176.38877778
  entropy T*S    EENTRO =        -0.00544796
  eigenvalues    EBANDS =     -8429.76462307
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80111925 eV

  energy without entropy =    -1097.79567128  energy(sigma->0) =    -1097.79839527


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




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


    POTLOK:  cpu time    0.8510: real time    0.8516
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4615: real time    7.4809
    CORREC:  cpu time    3.6805: real time    3.7099
    CHARGE:  cpu time    1.1111: real time    1.1114
    --------------------------------------------
      LOOP:  cpu time   13.1368: real time   13.1879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3409347E-04  (-0.3949010E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9174596 magnetization       0.3115536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.92585370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.42473607
  PAW double counting   =     72892.37431510   -75176.48812982
  entropy T*S    EENTRO =        -0.00543628
  eigenvalues    EBANDS =     -8429.47516274
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80115334 eV

  energy without entropy =    -1097.79571706  energy(sigma->0) =    -1097.79843520


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




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


    POTLOK:  cpu time    0.8118: real time    0.8128
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.5101: real time    7.5276
    CORREC:  cpu time    3.6955: real time    3.6973
    CHARGE:  cpu time    1.1056: real time    1.1057
    --------------------------------------------
      LOOP:  cpu time   13.1552: real time   13.1756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3938094E-03  (-0.5268404E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9176427 magnetization       0.3112164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.26083048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41140757
  PAW double counting   =     72891.88241229   -75176.02049723
  entropy T*S    EENTRO =        -0.00544570
  eigenvalues    EBANDS =     -8430.10299274
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80154715 eV

  energy without entropy =    -1097.79610145  energy(sigma->0) =    -1097.79882430


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




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


    POTLOK:  cpu time    0.8007: real time    0.8011
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4705: real time    7.4768
    CORREC:  cpu time    3.8029: real time    3.8044
    CHARGE:  cpu time    1.0972: real time    1.1020
    --------------------------------------------
      LOOP:  cpu time   13.2037: real time   13.2166

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5340517E-04  (-0.1970676E-03)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9170180 magnetization       0.3111578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.55854221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41229267
  PAW double counting   =     72891.95836469   -75176.11402550
  entropy T*S    EENTRO =        -0.00542946
  eigenvalues    EBANDS =     -8429.78863423
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80160056 eV

  energy without entropy =    -1097.79617110  energy(sigma->0) =    -1097.79888583


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




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


    POTLOK:  cpu time    0.7962: real time    0.7966
    SETDIJ:  cpu time    0.0308: real time    0.0308
    TRIAL :  cpu time    7.3986: real time    7.4022
    CORREC:  cpu time    3.6978: real time    3.7062
    CHARGE:  cpu time    1.1014: real time    1.1017
    --------------------------------------------
      LOOP:  cpu time   13.0258: real time   13.0383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1943910E-03  (-0.7874425E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9171426 magnetization       0.3107462

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.88602779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40384121
  PAW double counting   =     72891.57455449   -75175.71275477
  entropy T*S    EENTRO =        -0.00543858
  eigenvalues    EBANDS =     -8430.47036835
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80179495 eV

  energy without entropy =    -1097.79635637  energy(sigma->0) =    -1097.79907566


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




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


    POTLOK:  cpu time    0.7960: real time    0.7963
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.6052: real time    7.6108
    CORREC:  cpu time    3.7197: real time    3.7221
    CHARGE:  cpu time    1.1278: real time    1.1279
    --------------------------------------------
      LOOP:  cpu time   13.2834: real time   13.2920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6810819E-04  (-0.2093636E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169434 magnetization       0.3108663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.16335259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40427267
  PAW double counting   =     72891.62139268   -75175.77262116
  entropy T*S    EENTRO =        -0.00543169
  eigenvalues    EBANDS =     -8430.18050579
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80186306 eV

  energy without entropy =    -1097.79643137  energy(sigma->0) =    -1097.79914721


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




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


    POTLOK:  cpu time    0.8607: real time    0.8610
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.3891: real time    7.3920
    CORREC:  cpu time    3.6957: real time    3.6973
    CHARGE:  cpu time    1.0988: real time    1.0995
    --------------------------------------------
      LOOP:  cpu time   13.0764: real time   13.0819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2093212E-04  (-0.9709885E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169798 magnetization       0.3105211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.92588766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40261520
  PAW double counting   =     72891.52154170   -75175.66083140
  entropy T*S    EENTRO =        -0.00543843
  eigenvalues    EBANDS =     -8430.42827986
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80188399 eV

  energy without entropy =    -1097.79644556  energy(sigma->0) =    -1097.79916477


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




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


    POTLOK:  cpu time    0.8118: real time    0.8126
    SETDIJ:  cpu time    0.0545: real time    0.0545
    TRIAL :  cpu time    7.5247: real time    7.5520
    CORREC:  cpu time    3.7938: real time    3.7952
    CHARGE:  cpu time    1.1163: real time    1.1167
    --------------------------------------------
      LOOP:  cpu time   13.3022: real time   13.3322

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9570236E-04  (-0.3401758E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9167306 magnetization       0.3106693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.19875432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40515142
  PAW double counting   =     72891.58026829   -75175.71295150
  entropy T*S    EENTRO =        -0.00542996
  eigenvalues    EBANDS =     -8430.16464487
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80197969 eV

  energy without entropy =    -1097.79654973  energy(sigma->0) =    -1097.79926471


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




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


    POTLOK:  cpu time    0.8022: real time    0.8026
    SETDIJ:  cpu time    0.0322: real time    0.0322
    TRIAL :  cpu time    7.4543: real time    7.4602
    CORREC:  cpu time    3.6941: real time    3.6977
    CHARGE:  cpu time    1.1032: real time    1.1036
    --------------------------------------------
      LOOP:  cpu time   13.0870: real time   13.0972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3430026E-04  (-0.2140378E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9168579 magnetization       0.3105090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.92080735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40360186
  PAW double counting   =     72891.46432712   -75175.57965831
  entropy T*S    EENTRO =        -0.00543572
  eigenvalues    EBANDS =     -8430.45843706
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80201399 eV

  energy without entropy =    -1097.79657827  energy(sigma->0) =    -1097.79929613


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




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


    POTLOK:  cpu time    0.7967: real time    0.7971
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4533: real time    7.4601
    CORREC:  cpu time    3.7128: real time    3.7142
    CHARGE:  cpu time    1.1057: real time    1.1069
    --------------------------------------------
      LOOP:  cpu time   13.1009: real time   13.1109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2140741E-04  (-0.5739950E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9166546 magnetization       0.3106523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.14632763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40583626
  PAW double counting   =     72891.54399869   -75175.66252427
  entropy T*S    EENTRO =        -0.00542827
  eigenvalues    EBANDS =     -8430.23197244
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80203540 eV

  energy without entropy =    -1097.79660713  energy(sigma->0) =    -1097.79932126


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




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


    POTLOK:  cpu time    0.9149: real time    0.9152
    SETDIJ:  cpu time    0.0383: real time    0.0383
    TRIAL :  cpu time    7.4480: real time    7.4539
    CORREC:  cpu time    3.7235: real time    3.7251
    CHARGE:  cpu time    1.1130: real time    1.1132
    --------------------------------------------
      LOOP:  cpu time   13.2387: real time   13.2466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5777477E-04  (-0.1016568E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9167663 magnetization       0.3105420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78782.96312905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40673471
  PAW double counting   =     72891.46995727   -75175.56614161
  entropy T*S    EENTRO =        -0.00543266
  eigenvalues    EBANDS =     -8430.43847593
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80209317 eV

  energy without entropy =    -1097.79666051  energy(sigma->0) =    -1097.79937684


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




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


    POTLOK:  cpu time    0.8043: real time    0.8047
    SETDIJ:  cpu time    0.0320: real time    0.0320
    TRIAL :  cpu time    7.3940: real time    7.4015
    CORREC:  cpu time    3.7451: real time    3.7763
    CHARGE:  cpu time    1.0910: real time    1.0914
    --------------------------------------------
      LOOP:  cpu time   13.0674: real time   13.1070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1020991E-04  (-0.2087157E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9167077 magnetization       0.3106677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.13108141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40835970
  PAW double counting   =     72891.53154336   -75175.63200061
  entropy T*S    EENTRO =        -0.00542782
  eigenvalues    EBANDS =     -8430.26788148
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80210338 eV

  energy without entropy =    -1097.79667556  energy(sigma->0) =    -1097.79938947


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




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


    POTLOK:  cpu time    0.7969: real time    0.7972
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.6410: real time    7.6546
    CORREC:  cpu time    3.6907: real time    3.6943
    CHARGE:  cpu time    1.1098: real time    1.1107
    --------------------------------------------
      LOOP:  cpu time   13.2704: real time   13.2890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2089837E-04  (-0.3153217E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169830 magnetization       0.3105114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.00430681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40878677
  PAW double counting   =     72891.48620412   -75175.58067858
  entropy T*S    EENTRO =        -0.00543487
  eigenvalues    EBANDS =     -8430.40109168
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80212428 eV

  energy without entropy =    -1097.79668941  energy(sigma->0) =    -1097.79940684


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




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


    POTLOK:  cpu time    0.8656: real time    0.8660
    SETDIJ:  cpu time    0.0341: real time    0.0341
    TRIAL :  cpu time    7.4010: real time    7.4102
    CORREC:  cpu time    3.7255: real time    3.7297
    CHARGE:  cpu time    1.1097: real time    1.1108
    --------------------------------------------
      LOOP:  cpu time   13.1368: real time   13.1517

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3134698E-04  (-0.6422907E-05)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169333 magnetization       0.3105930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.31317317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41297576
  PAW double counting   =     72891.60270257   -75175.70859969
  entropy T*S    EENTRO =        -0.00543166
  eigenvalues    EBANDS =     -8430.08501595
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80215563 eV

  energy without entropy =    -1097.79672397  energy(sigma->0) =    -1097.79943980


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




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


    POTLOK:  cpu time    0.7979: real time    0.7982
    SETDIJ:  cpu time    0.0313: real time    0.0335
    TRIAL :  cpu time    7.6542: real time    7.6572
    CORREC:  cpu time    3.6864: real time    3.6914
    CHARGE:  cpu time    1.1085: real time    1.1088
    --------------------------------------------
      LOOP:  cpu time   13.2794: real time   13.2901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6437796E-05  (-0.3848030E-05)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9170056 magnetization       0.3105251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.21310385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41267003
  PAW double counting   =     72891.56490329   -75175.66794772
  entropy T*S    EENTRO =        -0.00543443
  eigenvalues    EBANDS =     -8430.18764187
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80216207 eV

  energy without entropy =    -1097.79672763  energy(sigma->0) =    -1097.79944485


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




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


    POTLOK:  cpu time    0.7945: real time    0.7965
    SETDIJ:  cpu time    0.0311: real time    0.0311
    TRIAL :  cpu time    7.4718: real time    7.4745
    CORREC:  cpu time    3.7061: real time    3.7086
    CHARGE:  cpu time    1.1089: real time    1.1090
    --------------------------------------------
      LOOP:  cpu time   13.1135: real time   13.1206

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3879970E-05  (-0.4949056E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9171217 magnetization       0.3105415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.30895991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41330866
  PAW double counting   =     72891.59940872   -75175.70683769
  entropy T*S    EENTRO =        -0.00543367
  eigenvalues    EBANDS =     -8430.08804100
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80216595 eV

  energy without entropy =    -1097.79673228  energy(sigma->0) =    -1097.79944911


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




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


    POTLOK:  cpu time    0.8126: real time    0.8130
    SETDIJ:  cpu time    0.0327: real time    0.0326
    TRIAL :  cpu time    7.6607: real time    7.6659
    CORREC:  cpu time    3.7236: real time    3.7252
    CHARGE:  cpu time    1.1062: real time    1.1065
    --------------------------------------------
      LOOP:  cpu time   13.3368: real time   13.3444

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4895753E-04  (-0.1122685E-05)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9170781 magnetization       0.3105812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.24965433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41191102
  PAW double counting   =     72891.54568269   -75175.67325619
  entropy T*S    EENTRO =        -0.00543220
  eigenvalues    EBANDS =     -8430.12585414
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80221490 eV

  energy without entropy =    -1097.79678270  energy(sigma->0) =    -1097.79949880


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




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


    POTLOK:  cpu time    0.8035: real time    0.8038
    SETDIJ:  cpu time    0.0310: real time    0.0310
    TRIAL :  cpu time    7.5631: real time    7.5684
    CORREC:  cpu time    3.6962: real time    3.6982
    CHARGE:  cpu time    1.0901: real time    1.0917
    --------------------------------------------
      LOOP:  cpu time   13.1849: real time   13.1941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115732E-05  (-0.2899469E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9167356 magnetization       0.3107122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.19605810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41146433
  PAW double counting   =     72891.52300965   -75175.64841881
  entropy T*S    EENTRO =        -0.00543358
  eigenvalues    EBANDS =     -8430.18117060
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80221602 eV

  energy without entropy =    -1097.79678244  energy(sigma->0) =    -1097.79949923


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




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


    POTLOK:  cpu time    0.7977: real time    0.7982
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.4364: real time    7.4444
    CORREC:  cpu time    3.8733: real time    3.8765
    CHARGE:  cpu time    1.1008: real time    1.1011
    --------------------------------------------
      LOOP:  cpu time   13.2405: real time   13.2524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2893324E-04  (-0.7535441E-06)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9167617 magnetization       0.3106864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.15921492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40855249
  PAW double counting   =     72891.40069694   -75175.51119942
  entropy T*S    EENTRO =        -0.00543483
  eigenvalues    EBANDS =     -8430.23003617
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80224495 eV

  energy without entropy =    -1097.79681012  energy(sigma->0) =    -1097.79952754


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




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


    POTLOK:  cpu time    0.8034: real time    0.8040
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.5304: real time    7.5453
    CORREC:  cpu time    3.6671: real time    3.6945
    CHARGE:  cpu time    1.1052: real time    1.1058
    --------------------------------------------
      LOOP:  cpu time   13.1385: real time   13.1819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7646158E-06  (-0.1262653E-04)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169334 magnetization       0.3107783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.20207119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.40883759
  PAW double counting   =     72891.41409289   -75175.52600150
  entropy T*S    EENTRO =        -0.00543486
  eigenvalues    EBANDS =     -8430.18605839
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80224572 eV

  energy without entropy =    -1097.79681085  energy(sigma->0) =    -1097.79952829


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




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


    POTLOK:  cpu time    0.8201: real time    0.8208
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.3618: real time    7.3683
    CORREC:  cpu time    3.7739: real time    3.7946
    CHARGE:  cpu time    1.1051: real time    1.1068
    --------------------------------------------
      LOOP:  cpu time   13.0931: real time   13.1227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212084E-04  (-0.3582117E-06)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169174 magnetization       0.3108021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.25773317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41156938
  PAW double counting   =     72891.41036652   -75175.52586766
  entropy T*S    EENTRO =        -0.00543401
  eigenvalues    EBANDS =     -8430.12954776
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80225784 eV

  energy without entropy =    -1097.79682382  energy(sigma->0) =    -1097.79954083


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




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


    POTLOK:  cpu time    0.9693: real time    0.9697
    SETDIJ:  cpu time    0.0326: real time    0.0326
    TRIAL :  cpu time    7.4522: real time    7.4601
    CORREC:  cpu time    3.7159: real time    3.7195
    CHARGE:  cpu time    1.1107: real time    1.1113
    --------------------------------------------
      LOOP:  cpu time   13.2815: real time   13.2940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3567984E-06  (-0.6733869E-05)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169238 magnetization       0.3109152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.22956800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41143526
  PAW double counting   =     72891.39882830   -75175.51334017
  entropy T*S    EENTRO =        -0.00543214
  eigenvalues    EBANDS =     -8430.15856929
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80225819 eV

  energy without entropy =    -1097.79682605  energy(sigma->0) =    -1097.79954212


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




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


    POTLOK:  cpu time    0.7951: real time    0.7961
    SETDIJ:  cpu time    0.0312: real time    0.0312
    TRIAL :  cpu time    7.4012: real time    7.4090
    CORREC:  cpu time    3.7097: real time    3.7142
    CHARGE:  cpu time    1.1260: real time    1.1264
    --------------------------------------------
      LOOP:  cpu time   13.0641: real time   13.0778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6197326E-05  (-0.2986237E-05)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169965 magnetization       0.3108991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.18208621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41164327
  PAW double counting   =     72891.33638498   -75175.45301532
  entropy T*S    EENTRO =        -0.00543415
  eigenvalues    EBANDS =     -8430.20414868
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80226439 eV

  energy without entropy =    -1097.79683024  energy(sigma->0) =    -1097.79954731


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




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


    POTLOK:  cpu time    0.8360: real time    0.8437
    SETDIJ:  cpu time    0.0323: real time    0.0323
    TRIAL :  cpu time    7.6925: real time    7.7151
    CORREC:  cpu time    3.7759: real time    3.7793
    CHARGE:  cpu time    1.1078: real time    1.1091
    --------------------------------------------
      LOOP:  cpu time   13.4454: real time   13.4805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3036599E-05  (-0.1158666E-06)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9170070 magnetization       0.3108880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.26029678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41243461
  PAW double counting   =     72891.34272304   -75175.46423942
  entropy T*S    EENTRO =        -0.00543464
  eigenvalues    EBANDS =     -8430.12184443
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80226743 eV

  energy without entropy =    -1097.79683279  energy(sigma->0) =    -1097.79955011


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




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


    POTLOK:  cpu time    0.8272: real time    0.8279
    SETDIJ:  cpu time    0.0313: real time    0.0313
    TRIAL :  cpu time    7.5329: real time    7.5346
    CORREC:  cpu time    3.7007: real time    3.7027
    CHARGE:  cpu time    1.1110: real time    1.1119
    --------------------------------------------
      LOOP:  cpu time   13.2042: real time   13.2095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1204244E-06  (-0.4877710E-06)
 number of electron     751.0000021 magnetization       1.0000000
 augmentation part      135.9169951 magnetization       0.3108658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       668.11633376
  Ewald energy   TEWEN  =     31518.76299651
  -Hartree energ DENC   =    -78783.27682146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3134.41254081
  PAW double counting   =     72891.34762327   -75175.46976416
  entropy T*S    EENTRO =        -0.00543548
  eigenvalues    EBANDS =     -8430.10480108
  atomic energy  EATOM  =     53078.41505944
  ---------------------------------------------------
  free energy    TOTEN  =     -1097.80226755 eV

  energy without entropy =    -1097.79683207  energy(sigma->0) =    -1097.79954981


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


  average scaling for gradient   0.6228


 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 -41.9617       2 -41.9641       3 -41.9674       4 -41.9668       5 -41.9677
       6 -41.9682       7 -40.9635       8 -41.9545       9 -41.9739      10 -41.9741
      11 -41.9239      12 -41.9244      13 -40.3105      14 -40.3243      15 -40.2939
      16 -40.3113      17 -40.2993      18 -40.3019      19 -40.3253      20 -40.3295
      21 -40.2344      22 -40.3041      23 -40.1992      24 -40.3129      25 -40.3228
      26 -40.3221      27 -40.2985      28 -40.2414      29 -40.3161      30 -40.3182
      31 -40.3172      32 -40.3110      33 -40.2920      34 -40.2979      35 -40.3144
      36 -40.3229      37 -42.0349      38 -60.0663      39 -60.0683      40 -60.0359
      41 -60.0562      42 -60.0535      43 -60.0512      44 -60.0702      45 -60.0732
      46 -60.0494      47 -60.0559      48 -59.9351      49 -59.9620      50 -60.0748
      51 -60.0760      52 -59.9413      53 -59.9561      54 -60.0681      55 -60.0719
      56 -60.0405      57 -60.0408      58 -60.0560      59 -60.0691      60 -60.0419
      61 -60.0429      62 -57.5471      63 -57.5496      64 -57.5120      65 -57.5448
      66 -57.5271      67 -57.5269      68 -57.5506      69 -57.5549      70 -57.5230
      71 -57.5316      72 -57.5245      73 -57.5607      74 -57.5519      75 -57.5550
      76 -57.5389      77 -57.5479      78 -57.5471      79 -57.5507      80 -57.5370
      81 -57.5392      82 -57.5176      83 -57.5413      84 -57.5410      85 -57.5433
      86 -57.3974      87 -57.4020      88 -57.3628      89 -57.3863      90 -57.3704
      91 -57.3743      92 -57.4032      93 -57.4079      94 -57.3527      95 -57.3814
      96 -57.3370      97 -57.3971      98 -57.4014      99 -57.4027     100 -57.3758
     101 -57.3584     102 -57.3957     103 -57.3987     104 -57.3962     105 -57.3968
     106 -57.3646     107 -57.3789     108 -57.3991     109 -57.4031     110 -78.7791
     111 -78.7820     112 -78.7611     113 -78.7557     114 -78.7691     115 -78.7650
     116 -78.7830     117 -78.7860     118 -78.7564     119 -78.7659     120 -78.5548
     121 -78.8168     122 -78.7896     123 -78.7883     124 -78.5791     125 -78.8021
     126 -78.7862     127 -78.7828     128 -78.7456     129 -78.7460     130 -78.7773
     131 -78.7691     132 -78.7467     133 -78.7479     134 -78.7412     135 -78.7638
     136 -78.7823     137 -78.7817     138 -78.7576     139 -78.7638     140 -78.7849
     141 -78.7863     142 -78.5546     143 -78.8150     144 -78.7819     145 -78.7847
     146 -78.7473     147 -78.7473     148 -78.7674     149 -78.7684     150 -78.5659
     151 -78.7982     152 -78.7866     153 -78.7723     154 -78.7463     155 -78.7453
     156 -78.7864     157 -78.7895     158 -77.8785
 
 
 
 E-fermi :  -4.0920     XC(G=0):  -4.0191     alpha+bet : -2.7029


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4066      1.00000
      2     -25.3993      1.00000
      3     -25.3967      1.00000
      4     -25.3914      1.00000
      5     -25.3719      1.00000
      6     -25.3394      1.00000
      7     -25.2621      1.00000
      8     -25.2564      1.00000
      9     -25.2545      1.00000
     10     -25.2492      1.00000
     11     -25.2347      1.00000
     12     -25.2273      1.00000
     13     -25.2244      1.00000
     14     -25.2206      1.00000
     15     -25.2155      1.00000
     16     -25.2028      1.00000
     17     -25.1950      1.00000
     18     -25.1725      1.00000
     19     -25.1453      1.00000
     20     -25.1385      1.00000
     21     -25.1353      1.00000
     22     -25.1298      1.00000
     23     -25.1124      1.00000
     24     -25.0793      1.00000
     25     -23.1472      1.00000
     26     -23.1397      1.00000
     27     -23.1381      1.00000
     28     -23.1325      1.00000
     29     -23.1120      1.00000
     30     -23.0909      1.00000
     31     -23.0027      1.00000
     32     -22.9976      1.00000
     33     -22.9972      1.00000
     34     -22.9927      1.00000
     35     -22.9794      1.00000
     36     -22.9696      1.00000
     37     -22.9662      1.00000
     38     -22.9653      1.00000
     39     -22.9593      1.00000
     40     -22.9509      1.00000
     41     -22.9479      1.00000
     42     -22.9334      1.00000
     43     -22.9141      1.00000
     44     -22.9070      1.00000
     45     -22.9049      1.00000
     46     -22.8990      1.00000
     47     -22.8810      1.00000
     48     -22.8596      1.00000
     49     -21.7451      1.00000
     50     -19.9576      1.00000
     51     -19.9495      1.00000
     52     -19.9466      1.00000
     53     -19.9434      1.00000
     54     -19.9319      1.00000
     55     -19.9195      1.00000
     56     -19.9134      1.00000
     57     -19.9052      1.00000
     58     -17.4667      1.00000
     59     -17.4643      1.00000
     60     -17.4501      1.00000
     61     -17.4364      1.00000
     62     -17.4301      1.00000
     63     -17.4250      1.00000
     64     -17.4244      1.00000
     65     -17.4197      1.00000
     66     -17.4178      1.00000
     67     -17.4059      1.00000
     68     -17.3967      1.00000
     69     -17.3935      1.00000
     70     -17.3866      1.00000
     71     -17.3858      1.00000
     72     -17.3810      1.00000
     73     -17.3679      1.00000
     74     -14.3931      1.00000
     75     -14.3876      1.00000
     76     -14.3669      1.00000
     77     -14.3566      1.00000
     78     -14.3149      1.00000
     79     -14.2642      1.00000
     80     -14.2572      1.00000
     81     -14.2525      1.00000
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     83     -14.2377      1.00000
     84     -14.2280      1.00000
     85     -14.2265      1.00000
     86     -14.2171      1.00000
     87     -14.2081      1.00000
     88     -14.2017      1.00000
     89     -14.1929      1.00000
     90     -14.0442      1.00000
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    393      -0.0152      0.00000
    394       0.0694      0.00000
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    413       0.5503      0.00000
    414       0.5567      0.00000
    415       0.5622      0.00000
    416       0.8785      0.00000
    417       1.0680      0.00000
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    419       1.5902      0.00000
    420       1.6962      0.00000
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    423       1.9833      0.00000
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    457       2.9921      0.00000
    458       3.0945      0.00000
    459       3.1908      0.00000
    460       3.2854      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4033      1.00000
      2     -25.3957      1.00000
      3     -25.3930      1.00000
      4     -25.3875      1.00000
      5     -25.3718      1.00000
      6     -25.2906      1.00000
      7     -25.2589      1.00000
      8     -25.2527      1.00000
      9     -25.2510      1.00000
     10     -25.2454      1.00000
     11     -25.2313      1.00000
     12     -25.2253      1.00000
     13     -25.2220      1.00000
     14     -25.2168      1.00000
     15     -25.2114      1.00000
     16     -25.2026      1.00000
     17     -25.1464      1.00000
     18     -25.1419      1.00000
     19     -25.1347      1.00000
     20     -25.1316      1.00000
     21     -25.1258      1.00000
     22     -25.1241      1.00000
     23     -25.1122      1.00000
     24     -25.0302      1.00000
     25     -23.1430      1.00000
     26     -23.1350      1.00000
     27     -23.1333      1.00000
     28     -23.1276      1.00000
     29     -23.1119      1.00000
     30     -23.0300      1.00000
     31     -22.9986      1.00000
     32     -22.9931      1.00000
     33     -22.9925      1.00000
     34     -22.9880      1.00000
     35     -22.9751      1.00000
     36     -22.9657      1.00000
     37     -22.9641      1.00000
     38     -22.9610      1.00000
     39     -22.9540      1.00000
     40     -22.9478      1.00000
     41     -22.9099      1.00000
     42     -22.9022      1.00000
     43     -22.9000      1.00000
     44     -22.8939      1.00000
     45     -22.8895      1.00000
     46     -22.8809      1.00000
     47     -22.8726      1.00000
     48     -22.7981      1.00000
     49     -21.2592      1.00000
     50     -19.9567      1.00000
     51     -19.9488      1.00000
     52     -19.9459      1.00000
     53     -19.9426      1.00000
     54     -19.9267      1.00000
     55     -19.9138      1.00000
     56     -19.9078      1.00000
     57     -19.8998      1.00000
     58     -17.4647      1.00000
     59     -17.4631      1.00000
     60     -17.4477      1.00000
     61     -17.4347      1.00000
     62     -17.4286      1.00000
     63     -17.4245      1.00000
     64     -17.4227      1.00000
     65     -17.4190      1.00000
     66     -17.4047      1.00000
     67     -17.4034      1.00000
     68     -17.3939      1.00000
     69     -17.3909      1.00000
     70     -17.3835      1.00000
     71     -17.3729      1.00000
     72     -17.3671      1.00000
     73     -17.3548      1.00000
     74     -14.3906      1.00000
     75     -14.3864      1.00000
     76     -14.3648      1.00000
     77     -14.3534      1.00000
     78     -14.3015      1.00000
     79     -14.2627      1.00000
     80     -14.2563      1.00000
     81     -14.2513      1.00000
     82     -14.2498      1.00000
     83     -14.2344      1.00000
     84     -14.2253      1.00000
     85     -14.2226      1.00000
     86     -14.2131      1.00000
     87     -14.1966      1.00000
     88     -14.1894      1.00000
     89     -14.1825      1.00000
     90     -14.0331      1.00000
     91     -13.7741      1.00000
     92     -13.7403      1.00000
     93     -13.6944      1.00000
     94     -13.6488      1.00000
     95     -13.6430      1.00000
     96     -13.5820      1.00000
     97     -13.5775      1.00000
     98     -12.0316      1.00000
     99     -11.9943      1.00000
    100     -11.9007      1.00000
    101     -11.8979      1.00000
    102     -11.8272      1.00000
    103     -11.6536      1.00000
    104     -11.6464      1.00000
    105     -11.6237      1.00000
    106     -11.6130      1.00000
    107     -11.6068      1.00000
    108     -11.5970      1.00000
    109     -11.5918      1.00000
    110     -11.5608      1.00000
    111     -11.4931      1.00000
    112     -11.4779      1.00000
    113     -11.4424      1.00000
    114     -11.3946      1.00000
    115     -11.3874      1.00000
    116     -11.3758      1.00000
    117     -11.2047      1.00000
    118     -11.1421      1.00000
    119     -11.1354      1.00000
    120     -11.1299      1.00000
    121     -11.0790      1.00000
    122     -11.0560      1.00000
    123     -11.0279      1.00000
    124     -11.0201      1.00000
    125     -11.0158      1.00000
    126     -11.0095      1.00000
    127     -10.9716      1.00000
    128     -10.9661      1.00000
    129     -10.8844      1.00000
    130     -10.8702      1.00000
    131     -10.8484      1.00000
    132     -10.8353      1.00000
    133     -10.6732      1.00000
    134     -10.6666      1.00000
    135     -10.6269      1.00000
    136     -10.6227      1.00000
    137     -10.5890      1.00000
    138     -10.1833      1.00000
    139     -10.1805      1.00000
    140     -10.1511      1.00000
    141     -10.1491      1.00000
    142     -10.1171      1.00000
    143     -10.1151      1.00000
    144     -10.1109      1.00000
    145     -10.1088      1.00000
    146     -10.1016      1.00000
    147     -10.0995      1.00000
    148     -10.0973      1.00000
    149     -10.0963      1.00000
    150     -10.0887      1.00000
    151     -10.0806      1.00000
    152     -10.0750      1.00000
    153     -10.0705      1.00000
    154     -10.0627      1.00000
    155     -10.0441      1.00000
    156     -10.0416      1.00000
    157     -10.0345      1.00000
    158     -10.0289      1.00000
    159     -10.0079      1.00000
    160      -9.9983      1.00000
    161      -9.9932      1.00000
    162      -9.9818      1.00000
    163      -9.9718      1.00000
    164      -9.9453      1.00000
    165      -9.9374      1.00000
    166      -9.9324      1.00000
    167      -9.8124      1.00000
    168      -9.7664      1.00000
    169      -9.7481      1.00000
    170      -9.7099      1.00000
    171      -9.6921      1.00000
    172      -9.6724      1.00000
    173      -9.5909      1.00000
    174      -9.5736      1.00000
    175      -9.5709      1.00000
    176      -9.5638      1.00000
    177      -9.5403      1.00000
    178      -9.5211      1.00000
    179      -9.5174      1.00000
    180      -9.5113      1.00000
    181      -9.5000      1.00000
    182      -9.4932      1.00000
    183      -9.4390      1.00000
    184      -9.4309      1.00000
    185      -9.4274      1.00000
    186      -9.4224      1.00000
    187      -9.4085      1.00000
    188      -9.3970      1.00000
    189      -9.3877      1.00000
    190      -9.3795      1.00000
    191      -9.3789      1.00000
    192      -9.3534      1.00000
    193      -9.3337      1.00000
    194      -9.3303      1.00000
    195      -9.3292      1.00000
    196      -9.3264      1.00000
    197      -9.3258      1.00000
    198      -9.3245      1.00000
    199      -9.3221      1.00000
    200      -9.3209      1.00000
    201      -9.3152      1.00000
    202      -9.2990      1.00000
    203      -9.2961      1.00000
    204      -9.2869      1.00000
    205      -9.2842      1.00000
    206      -9.2788      1.00000
    207      -9.2430      1.00000
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    209      -9.1883      1.00000
    210      -9.1866      1.00000
    211      -9.1456      1.00000
    212      -9.1367      1.00000
    213      -9.1322      1.00000
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    215      -9.1164      1.00000
    216      -9.0945      1.00000
    217      -9.0821      1.00000
    218      -9.0326      1.00000
    219      -9.0244      1.00000
    220      -9.0103      1.00000
    221      -8.9927      1.00000
    222      -8.9870      1.00000
    223      -8.9850      1.00000
    224      -8.9664      1.00000
    225      -8.9498      1.00000
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    228      -8.9408      1.00000
    229      -8.9339      1.00000
    230      -8.9234      1.00000
    231      -8.9114      1.00000
    232      -8.9039      1.00000
    233      -8.8968      1.00000
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    238      -8.8489      1.00000
    239      -8.8352      1.00000
    240      -8.8291      1.00000
    241      -8.8242      1.00000
    242      -8.8184      1.00000
    243      -8.8171      1.00000
    244      -8.7414      1.00000
    245      -8.6250      1.00000
    246      -8.5968      1.00000
    247      -8.5905      1.00000
    248      -8.5894      1.00000
    249      -8.5766      1.00000
    250      -8.5705      1.00000
    251      -8.5682      1.00000
    252      -8.4918      1.00000
    253      -8.4422      1.00000
    254      -8.4241      1.00000
    255      -8.2417      1.00000
    256      -8.0338      1.00000
    257      -7.8100      1.00000
    258      -7.8042      1.00000
    259      -7.7567      1.00000
    260      -7.7444      1.00000
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    262      -7.7107      1.00000
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    280      -7.1016      1.00000
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    282      -7.0930      1.00000
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    296      -5.9983      1.00000
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    300      -5.8529      1.00000
    301      -5.8359      1.00000
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    304      -5.7762      1.00000
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    310      -5.7232      1.00000
    311      -5.6742      1.00000
    312      -5.6726      1.00000
    313      -5.6568      1.00000
    314      -5.6469      1.00000
    315      -5.6245      1.00000
    316      -5.5908      1.00000
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    318      -5.5760      1.00000
    319      -5.5709      1.00000
    320      -5.5573      1.00000
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    322      -5.5291      1.00000
    323      -5.5263      1.00000
    324      -5.5190      1.00000
    325      -5.4983      1.00000
    326      -5.4483      1.00000
    327      -5.4051      1.00000
    328      -5.3430      1.00000
    329      -5.1215      1.00000
    330      -5.1072      1.00000
    331      -5.1003      1.00000
    332      -5.0988      1.00000
    333      -5.0946      1.00000
    334      -5.0909      1.00000
    335      -5.0884      1.00000
    336      -5.0813      1.00000
    337      -5.0666      1.00000
    338      -5.0593      1.00000
    339      -5.0573      1.00000
    340      -5.0533      1.00000
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    344      -4.9796      1.00000
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    346      -4.9240      1.00000
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    348      -4.8774      1.00000
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    354      -4.8287      1.00000
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    361      -4.7608      1.00000
    362      -4.7501      1.00000
    363      -4.7252      1.00000
    364      -4.4875      1.00000
    365      -4.4763      1.00000
    366      -4.4719      1.00000
    367      -4.4682      1.00000
    368      -4.4390      1.00000
    369      -4.4059      1.00000
    370      -4.4023      1.00000
    371      -4.3915      1.00000
    372      -4.3315      1.00000
    373      -4.1783      1.00000
    374      -4.1684      1.00000
    375      -4.0979      0.60758
    376      -4.0900      0.39242
    377      -0.8447      0.00000
    378      -0.8320      0.00000
    379      -0.7916      0.00000
    380      -0.7824      0.00000
    381      -0.7614      0.00000
    382      -0.7563      0.00000
    383      -0.7479      0.00000
    384      -0.7473      0.00000
    385      -0.7379      0.00000
    386      -0.7010      0.00000
    387      -0.6971      0.00000
    388      -0.6842      0.00000
    389      -0.6495      0.00000
    390      -0.5636      0.00000
    391      -0.5613      0.00000
    392      -0.5213      0.00000
    393      -0.0128      0.00000
    394       0.0700      0.00000
    395       0.0780      0.00000
    396       0.1195      0.00000
    397       0.1699      0.00000
    398       0.1806      0.00000
    399       0.2353      0.00000
    400       0.2538      0.00000
    401       0.2948      0.00000
    402       0.3045      0.00000
    403       0.3093      0.00000
    404       0.3515      0.00000
    405       0.3670      0.00000
    406       0.3759      0.00000
    407       0.4145      0.00000
    408       0.5043      0.00000
    409       0.5122      0.00000
    410       0.5207      0.00000
    411       0.5298      0.00000
    412       0.5414      0.00000
    413       0.5504      0.00000
    414       0.5568      0.00000
    415       0.5674      0.00000
    416       0.9226      0.00000
    417       1.0746      0.00000
    418       1.4575      0.00000
    419       1.5914      0.00000
    420       1.7180      0.00000
    421       1.9383      0.00000
    422       1.9446      0.00000
    423       1.9856      0.00000
    424       2.1127      0.00000
    425       2.1918      0.00000
    426       2.2009      0.00000
    427       2.2404      0.00000
    428       2.2874      0.00000
    429       2.3205      0.00000
    430       2.3859      0.00000
    431       2.3907      0.00000
    432       2.3983      0.00000
    433       2.4338      0.00000
    434       2.4446      0.00000
    435       2.4724      0.00000
    436       2.4761      0.00000
    437       2.4790      0.00000
    438       2.4829      0.00000
    439       2.5392      0.00000
    440       2.5579      0.00000
    441       2.5596      0.00000
    442       2.5803      0.00000
    443       2.5849      0.00000
    444       2.5894      0.00000
    445       2.6442      0.00000
    446       2.7107      0.00000
    447       2.8259      0.00000
    448       2.8295      0.00000
    449       2.8370      0.00000
    450       2.8455      0.00000
    451       2.8898      0.00000
    452       2.8965      0.00000
    453       2.9034      0.00000
    454       2.9582      0.00000
    455       2.9631      0.00000
    456       2.9713      0.00000
    457       2.9787      0.00000
    458       3.0206      0.00000
    459       3.2013      0.00000
    460       3.2870      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
-14.491  -0.000  -0.001  -0.001   0.000 -14.595  -0.000  -0.001
 -0.000 -14.213   0.007   0.001   0.005  -0.000 -14.332   0.007
 -0.001   0.007 -14.293  -0.000   0.176  -0.001   0.007 -14.408
 -0.001   0.001  -0.000 -14.491  -0.000  -0.001   0.001  -0.000
  0.000   0.005   0.176  -0.000 -14.497   0.000   0.005   0.167
-14.595  -0.000  -0.001  -0.001   0.000 -14.639  -0.000  -0.001
 -0.000 -14.332   0.007   0.001   0.005  -0.000 -14.390   0.007
 -0.001   0.007 -14.408  -0.000   0.167  -0.001   0.007 -14.461
 -0.001   0.001  -0.000 -14.595  -0.000  -0.001   0.001  -0.000
  0.000   0.005   0.167  -0.000 -14.601   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  -0.001  -0.019  -0.000  -0.000
 -0.000   0.001  -0.000  -0.020   0.000  -0.000   0.000  -0.000
  0.001  -0.000   0.012  -0.000  -0.020   0.000  -0.000   0.011
 -0.022  -0.000  -0.000  -0.000  -0.001  -0.020  -0.000  -0.000
 -0.000   0.001  -0.000  -0.022   0.000  -0.000   0.001  -0.000
  0.001  -0.000   0.013  -0.000  -0.023   0.001  -0.000   0.012
 pseudopotential strength for first ion, spin component:           2
-14.489  -0.000  -0.001  -0.001  -0.000 -14.594  -0.000  -0.001
 -0.000 -14.211   0.008   0.001   0.006  -0.000 -14.330   0.008
 -0.001   0.008 -14.288   0.000   0.178  -0.001   0.008 -14.403
 -0.001   0.001   0.000 -14.489  -0.000  -0.001   0.001   0.000
 -0.000   0.006   0.178  -0.000 -14.494  -0.000   0.006   0.169
-14.594  -0.000  -0.001  -0.001  -0.000 -14.638  -0.000  -0.001
 -0.000 -14.330   0.008   0.001   0.006  -0.000 -14.388   0.008
 -0.001   0.008 -14.403   0.000   0.169  -0.001   0.008 -14.457
 -0.001   0.001   0.000 -14.593  -0.000  -0.001   0.001   0.000
 -0.000   0.006   0.169  -0.000 -14.598  -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  -0.008
 -0.020  -0.000  -0.000  -0.000  -0.001  -0.019  -0.000  -0.000
 -0.000   0.000  -0.000  -0.020   0.000  -0.000   0.000  -0.000
  0.001  -0.000   0.012  -0.000  -0.020   0.000  -0.000   0.011
 -0.022  -0.000  -0.000  -0.000  -0.001  -0.020  -0.000  -0.000
 -0.000   0.001  -0.000  -0.022   0.000  -0.000   0.001  -0.000
  0.001  -0.000   0.013  -0.000  -0.023   0.001  -0.000   0.012
 total augmentation occupancy for first ion, spin component:           1
  2.638  -0.003  -0.009   0.009  -0.007  -0.626   0.002   0.008  -0.010   0.007  -0.005   0.001  -0.226  -0.001   0.001   0.022
 -0.003   3.823   1.716   0.006   0.949   0.002  -1.747  -1.641  -0.006  -0.904  -0.037   0.014  -0.006  -0.003   0.005   0.001
 -0.009   1.716   7.278   0.003   2.491   0.008  -1.641  -5.098  -0.002  -2.292  -0.624   0.152  -0.010   0.004   0.024   0.001
  0.009   0.006   0.003   2.647   0.001  -0.010  -0.006  -0.002  -0.635  -0.001  -0.000   0.000  -0.001  -0.232  -0.000   0.001
 -0.007   0.949   2.491   0.001   4.386   0.007  -0.904  -2.292  -0.001  -2.431   1.042  -0.253  -0.010   0.003  -0.055   0.002
 -0.626   0.002   0.008  -0.010   0.007   0.617  -0.002  -0.007   0.012  -0.007   0.004  -0.002   0.232   0.002  -0.001  -0.038
  0.002  -1.747  -1.641  -0.006  -0.904  -0.002   1.672   1.567   0.005   0.859   0.038  -0.014   0.006   0.003  -0.004  -0.001
  0.008  -1.641  -5.098  -0.002  -2.292  -0.007   1.567   4.917   0.002   2.104   0.593  -0.182   0.010  -0.004  -0.037  -0.002
 -0.010  -0.006  -0.002  -0.635  -0.001   0.012   0.005   0.002   0.626   0.001   0.000  -0.000   0.002   0.238   0.000  -0.001
  0.007  -0.904  -2.292  -0.001  -2.431  -0.007   0.859   2.104   0.001   2.463  -0.990   0.305   0.010  -0.003   0.076  -0.002
 -0.005  -0.037  -0.624  -0.000   1.042   0.004   0.038   0.593   0.000  -0.990   2.485  -0.685  -0.004   0.000   0.219   0.001
  0.001   0.014   0.152   0.000  -0.253  -0.002  -0.014  -0.182  -0.000   0.305  -0.685   0.221   0.001  -0.000  -0.045  -0.000
 -0.226  -0.006  -0.010  -0.001  -0.010   0.232   0.006   0.010   0.002   0.010  -0.004   0.001   0.463   0.004   0.001  -0.108
 -0.001  -0.003   0.004  -0.232   0.003   0.002   0.003  -0.004   0.238  -0.003   0.000  -0.000   0.004   0.467   0.000  -0.001
  0.001   0.005   0.024  -0.000  -0.055  -0.001  -0.004  -0.037   0.000   0.076   0.219  -0.045   0.001   0.000   0.097  -0.000
  0.022   0.001   0.001   0.001   0.002  -0.038  -0.001  -0.002  -0.001  -0.002   0.001  -0.000  -0.108  -0.001  -0.000   0.029
  0.001   0.001  -0.001   0.023  -0.001  -0.001  -0.001   0.001  -0.039   0.001  -0.000   0.000  -0.001  -0.110  -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   0.008   0.017   0.000   0.010   0.000  -0.006  -0.014  -0.000  -0.008   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.017   0.044   0.001   0.024   0.001  -0.014  -0.036  -0.000  -0.020   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   0.010   0.024   0.000   0.014   0.001  -0.008  -0.020  -0.000  -0.011   0.001  -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  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.006  -0.014  -0.000  -0.008  -0.000   0.005   0.012   0.000   0.007  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.001  -0.014  -0.036  -0.000  -0.020  -0.001   0.012   0.029   0.000   0.016  -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  -0.008  -0.020  -0.000  -0.011  -0.001   0.007   0.016   0.000   0.009  -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   0.000  -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        0.439   0.381   9.873  10.694
  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  10.696
  6        0.441   0.383   9.874  10.698
  7        0.405   0.432   9.866  10.703
  8        0.456   0.403   9.846  10.706
  9        0.441   0.384   9.874  10.699
 10        0.441   0.383   9.874  10.698
 11        0.440   0.382   9.876  10.698
 12        0.440   0.382   9.876  10.698
 13        0.637   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.638   0.049   0.000   0.686
 16        0.637   0.049   0.000   0.686
 17        0.638   0.049   0.000   0.686
 18        0.638   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   0.048   0.000   0.686
 23        0.635   0.049   0.000   0.684
 24        0.637   0.048   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   0.048   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        0.637   0.049   0.000   0.686
 35        0.637   0.049   0.000   0.686
 36        0.637   0.049   0.000   0.686
 37        0.625   0.119   0.000   0.743
 38        0.862   1.693   0.000   2.555
 39        0.862   1.693   0.000   2.555
 40        0.862   1.693   0.000   2.554
 41        0.861   1.692   0.000   2.554
 42        0.862   1.692   0.000   2.554
 43        0.862   1.693   0.000   2.554
 44        0.862   1.693   0.000   2.555
 45        0.862   1.693   0.000   2.555
 46        0.862   1.693   0.000   2.554
 47        0.862   1.693   0.000   2.554
 48        0.864   1.702   0.000   2.566
 49        0.863   1.699   0.000   2.562
 50        0.862   1.693   0.000   2.555
 51        0.862   1.693   0.000   2.555
 52        0.863   1.701   0.000   2.564
 53        0.864   1.701   0.000   2.565
 54        0.862   1.693   0.000   2.555
 55        0.862   1.693   0.000   2.555
 56        0.862   1.694   0.000   2.555
 57        0.862   1.693   0.000   2.555
 58        0.862   1.693   0.000   2.554
 59        0.862   1.693   0.000   2.555
 60        0.862   1.694   0.000   2.555
 61        0.862   1.694   0.000   2.555
 62        0.866   1.781   0.000   2.648
 63        0.866   1.781   0.000   2.648
 64        0.866   1.780   0.000   2.646
 65        0.866   1.779   0.000   2.645
 66        0.866   1.780   0.000   2.646
 67        0.866   1.780   0.000   2.647
 68        0.866   1.782   0.000   2.648
 69        0.866   1.782   0.000   2.648
 70        0.866   1.780   0.000   2.647
 71        0.866   1.780   0.000   2.646
 72        0.867   1.776   0.000   2.643
 73        0.866   1.775   0.000   2.641
 74        0.866   1.782   0.000   2.648
 75        0.866   1.782   0.000   2.648
 76        0.866   1.775   0.000   2.642
 77        0.866   1.775   0.000   2.641
 78        0.866   1.782   0.000   2.648
 79        0.866   1.782   0.000   2.648
 80        0.866   1.782   0.000   2.648
 81        0.866   1.782   0.000   2.648
 82        0.866   1.781   0.000   2.648
 83        0.866   1.781   0.000   2.648
 84        0.866   1.782   0.000   2.648
 85        0.866   1.782   0.000   2.648
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.637
 88        0.876   1.761   0.000   2.637
 89        0.876   1.760   0.000   2.637
 90        0.876   1.761   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   1.760   0.000   2.637
 94        0.877   1.759   0.000   2.636
 95        0.876   1.760   0.000   2.636
 96        0.877   1.759   0.000   2.636
 97        0.876   1.758   0.000   2.634
 98        0.876   1.760   0.000   2.637
 99        0.877   1.760   0.000   2.637
100        0.876   1.760   0.000   2.636
101        0.877   1.760   0.000   2.636
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   2.636
106        0.876   1.761   0.000   2.637
107        0.877   1.761   0.000   2.638
108        0.876   1.760   0.000   2.637
109        0.876   1.760   0.000   2.637
110        1.572   3.560   0.000   5.132
111        1.572   3.560   0.000   5.132
112        1.572   3.559   0.000   5.130
113        1.572   3.559   0.000   5.131
114        1.572   3.559   0.000   5.131
115        1.572   3.559   0.000   5.131
116        1.572   3.560   0.000   5.132
117        1.572   3.560   0.000   5.132
118        1.572   3.560   0.000   5.132
119        1.572   3.560   0.000   5.132
120        1.575   3.560   0.000   5.135
121        1.575   3.546   0.000   5.121
122        1.572   3.560   0.000   5.132
123        1.572   3.560   0.000   5.132
124        1.576   3.556   0.000   5.131
125        1.575   3.545   0.000   5.121
126        1.572   3.560   0.000   5.132
127        1.572   3.560   0.000   5.132
128        1.572   3.561   0.000   5.132
129        1.572   3.561   0.000   5.132
130        1.572   3.560   0.000   5.132
131        1.572   3.561   0.000   5.132
132        1.572   3.561   0.000   5.132
133        1.572   3.561   0.000   5.132
134        1.572   3.559   0.000   5.131
135        1.572   3.560   0.000   5.132
136        1.572   3.560   0.000   5.132
137        1.572   3.560   0.000   5.132
138        1.572   3.560   0.000   5.132
139        1.572   3.560   0.000   5.132
140        1.572   3.560   0.000   5.132
141        1.572   3.560   0.000   5.132
142        1.576   3.556   0.000   5.132
143        1.575   3.545   0.000   5.121
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.572   3.561   0.000   5.132
147        1.572   3.561   0.000   5.132
148        1.572   3.559   0.000   5.131
149        1.572   3.559   0.000   5.131
150        1.575   3.556   0.000   5.131
151        1.575   3.545   0.000   5.120
152        1.572   3.560   0.000   5.131
153        1.572   3.559   0.000   5.131
154        1.572   3.561   0.000   5.132
155        1.572   3.561   0.000   5.132
156        1.572   3.560   0.000   5.132
157        1.572   3.560   0.000   5.132
158        1.572   3.436   0.000   5.008
------------------------------------------------
tot      160.738 305.821 118.453 585.012
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.003   0.002
  2       -0.000  -0.000   0.003   0.003
  3       -0.000  -0.000   0.003   0.002
  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       -0.004  -0.004   0.034   0.026
  8       -0.005  -0.003   0.055   0.047
  9       -0.000  -0.000   0.003   0.002
 10       -0.000  -0.000   0.002   0.002
 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       -0.005   0.004   0.000  -0.001
 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       -0.000   0.000   0.000   0.000
 48       -0.001  -0.001   0.000  -0.001
 49       -0.001  -0.001   0.000  -0.001
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.001  -0.001   0.000  -0.001
 53       -0.001  -0.001   0.000  -0.001
 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  -0.000   0.000  -0.000
 62        0.000   0.001   0.000   0.001
 63        0.000   0.001   0.000   0.001
 64        0.000   0.002   0.000   0.002
 65        0.000   0.001   0.000   0.001
 66        0.000   0.001   0.000   0.001
 67        0.000   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.001   0.000   0.001
 70        0.000   0.002   0.000   0.002
 71        0.000   0.002   0.000   0.002
 72        0.002   0.011   0.000   0.012
 73        0.002   0.010   0.000   0.012
 74        0.000   0.001   0.000   0.001
 75        0.000   0.001   0.000   0.001
 76        0.002   0.011   0.000   0.012
 77        0.002   0.011   0.000   0.013
 78        0.000   0.001   0.000   0.001
 79        0.000   0.001   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.001   0.000   0.001
 83        0.000   0.002   0.000   0.002
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86       -0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000   0.000
 94       -0.000   0.001   0.000   0.001
 95       -0.000   0.000   0.000   0.000
 96       -0.000   0.001   0.000   0.001
 97       -0.000   0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000   0.000   0.000   0.000
101       -0.000   0.001   0.000   0.001
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107       -0.000   0.001   0.000   0.001
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.003   0.000   0.003
111        0.000   0.003   0.000   0.003
112        0.000   0.004   0.000   0.004
113        0.000   0.005   0.000   0.005
114        0.000   0.004   0.000   0.005
115        0.000   0.004   0.000   0.004
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   0.002   0.000   0.002
120        0.000   0.021   0.000   0.021
121        0.001   0.051   0.000   0.052
122        0.000   0.003   0.000   0.003
123        0.000   0.003   0.000   0.003
124        0.000   0.027   0.000   0.027
125        0.001   0.052   0.000   0.052
126        0.000   0.003   0.000   0.003
127        0.000   0.003   0.000   0.003
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.001   0.000   0.002
131        0.000   0.001   0.000   0.001
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.002   0.000   0.002
135        0.000   0.002   0.000   0.002
136        0.000   0.003   0.000   0.003
137        0.000   0.003   0.000   0.003
138        0.000   0.002   0.000   0.002
139        0.000   0.002   0.000   0.002
140        0.000   0.003   0.000   0.003
141        0.000   0.003   0.000   0.003
142        0.000   0.024   0.000   0.025
143        0.001   0.052   0.000   0.053
144        0.000   0.003   0.000   0.003
145        0.000   0.003   0.000   0.003
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.004   0.000   0.004
149        0.000   0.005   0.000   0.005
150        0.000   0.021   0.000   0.021
151        0.001   0.052   0.000   0.053
152        0.000   0.004   0.000   0.004
153        0.000   0.004   0.000   0.004
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.002   0.000   0.002
157        0.000   0.002   0.000   0.002
158        0.004   0.280   0.000   0.284
------------------------------------------------
tot       -0.003   0.730   0.111   0.839
 
    FORLOC:  cpu time    0.1756: real time    0.1757
    FORNL :  cpu time    6.6240: real time    6.6326
    STRESS:  cpu time    8.0515: real time    8.0528
    FORCOR:  cpu time    0.8688: real time    0.8690
    OFIELD:  cpu time    0.0022: real time    0.0022

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

         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)   -9.17530

 E6    (eV) :    -6.3223
 E8    (eV) :    -2.8530
 % E8        : 31.09
    FORVDW:  cpu time    1.2459: real time    1.2471

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   668.11633   668.11633   668.11633
  Ewald   10652.68126 10712.45241 10153.37807  -121.51000  -227.34584  -375.73575
  Hartree 26371.49466 26406.84224 26004.95942   -21.61480  -225.50279  -395.58421
  E(xc)   -3495.14968 -3495.07464 -3495.85794    -0.37288     0.02943     0.12102
  Local  -45063.00482-45182.37865-44215.69992   142.72970   452.56044   775.11156
  n-local -1899.61433 -1898.37175 -1898.14445    -0.91408    -0.29115    -0.54479
  augment   769.36172   772.10164   769.34352    -1.07903     0.05730    -0.16685
  Kinetic 12001.63691 12020.62217 12019.05394     2.62126     0.54173    -3.00645
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.30971    -5.34593    -5.28022     0.03484     0.00496     0.00704
  -------------------------------------------------------------------------------------
  Total       0.21233    -1.03618    -0.13125    -0.10500     0.05409     0.20156
  in kB       0.07109    -0.34693    -0.04395    -0.03516     0.01811     0.06749
  external pressure =       -0.11 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
 -----------------------------------------------------------------------------------------------
   0.897E+03 -.149E+02 0.303E+00   -.892E+03 0.147E+02 -.297E+00   -.573E+01 0.141E+00 -.658E-02
   -.913E+03 -.312E+01 0.309E+00   0.908E+03 0.311E+01 -.303E+00   0.561E+01 0.247E-02 -.516E-02
   0.163E+01 0.527E+03 -.747E+03   -.164E+01 -.523E+03 0.743E+03   0.860E-02 -.329E+01 0.459E+01
   0.794E+01 -.527E+03 0.726E+03   -.789E+01 0.523E+03 -.721E+03   -.447E-01 0.332E+01 -.463E+01
   0.452E+03 -.270E+03 -.726E+03   -.450E+03 0.269E+03 0.721E+03   -.289E+01 0.171E+01 0.461E+01
   -.456E+03 0.262E+03 0.748E+03   0.454E+03 -.260E+03 -.743E+03   0.282E+01 -.166E+01 -.460E+01
   0.365E+03 -.608E+03 -.636E-01   -.368E+03 0.613E+03 0.964E-01   0.230E+01 -.481E+01 -.354E-01
   -.405E+03 0.711E+03 0.546E+00   0.404E+03 -.709E+03 -.581E+00   0.120E+01 -.223E+01 0.364E-01
   0.460E+03 0.792E+03 -.426E+00   -.457E+03 -.787E+03 0.427E+00   -.279E+01 -.496E+01 -.261E-03
   -.437E+03 -.782E+03 -.277E+00   0.434E+03 0.777E+03 0.286E+00   0.284E+01 0.490E+01 -.945E-02
   0.456E+03 0.258E+03 0.740E+03   -.453E+03 -.256E+03 -.736E+03   -.285E+01 -.164E+01 -.465E+01
   -.451E+03 -.266E+03 -.740E+03   0.448E+03 0.264E+03 0.735E+03   0.284E+01 0.164E+01 0.463E+01
   0.725E+02 -.329E+02 -.328E+02   -.777E+02 0.338E+02 0.357E+02   0.521E+01 -.873E+00 -.288E+01
   -.737E+02 0.321E+02 0.338E+02   0.790E+02 -.330E+02 -.367E+02   -.520E+01 0.892E+00 0.287E+01
   -.738E+02 -.425E+02 -.192E+02   0.790E+02 0.455E+02 0.191E+02   -.519E+01 -.302E+01 0.117E+00
   0.736E+02 0.426E+02 0.192E+02   -.788E+02 -.456E+02 -.191E+02   0.520E+01 0.301E+01 -.115E+00
   -.895E+01 -.505E+01 0.867E+02   0.108E+02 0.611E+01 -.923E+02   -.183E+01 -.107E+01 0.563E+01
   0.882E+01 0.521E+01 -.866E+02   -.107E+02 -.626E+01 0.923E+02   0.183E+01 0.105E+01 -.563E+01
   0.903E+01 0.799E+02 -.338E+02   -.109E+02 -.849E+02 0.367E+02   0.183E+01 0.495E+01 -.287E+01
   -.771E+01 -.793E+02 0.328E+02   0.956E+01 0.843E+02 -.357E+02   -.184E+01 -.495E+01 0.287E+01
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 -----------------------------------------------------------------------------------------------
   0.193E+02 0.277E+02 0.647E+01   0.881E-12 -.341E-12 -.165E-11   -.194E+02 -.277E+02 -.647E+01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     27.08434     10.91603      7.72330         0.000105      0.000089      0.000048
     10.73871     10.91262      7.72398         0.002007     -0.002036      0.000237
     18.92227     15.63667      1.04412         0.000513     -0.001206      0.000501
     18.91939      6.20127     14.39243         0.000086      0.000164     -0.000151
     23.00197      8.55829      1.05294        -0.000407      0.000388     -0.000018
     14.82956     13.27389     14.40093         0.000790     -0.000911     -0.001052
     22.81375      4.21731      7.72918        -0.011459      0.012344     -0.001269
     14.74284     18.15657      7.72162        -0.002440      0.000857      0.000329
     23.00777     17.99596      7.72101        -0.000580     -0.000614     -0.000134
     14.83063      3.84058      7.72143         0.000177      0.000125     -0.000162
     23.00274     13.27962     14.39540        -0.000193     -0.000490     -0.000738
     14.82902      8.56019      1.04776         0.000353      0.000218      0.000436
      7.30401      9.92648      3.60195        -0.000729     -0.003107      0.001600
     30.52872     11.90800     11.84500         0.001012      0.002301     -0.001566
     11.60427      6.69847      8.16110         0.003092      0.001020     -0.003497
     26.23050     15.13779      7.28361         0.000304     -0.001776      0.003800
      6.66414      3.84446      0.09223         0.003935      0.001237     -0.000686
     31.17073     17.99275     15.35173        -0.003089     -0.002787      0.000617
     12.25498      1.35733      3.59927        -0.002386      0.000324      0.001295
     25.58164     20.48058     11.84387         0.002935     -0.000875     -0.001466
      4.51420      5.08155      3.61592         0.002380      0.001684      0.000348
     33.32261     16.74148     11.83684        -0.002542     -0.001645     -0.002091
      7.29430      6.68266      8.16084         0.001482      0.001184     -0.002833
     30.53776     15.14121      7.28705         0.001580      0.004086      0.003715
     14.40569      5.08837      3.59979        -0.002162      0.001691      0.001267
     23.42598     16.75222     11.84524         0.002639     -0.001828     -0.001171
      6.66917      1.35310      3.60558         0.001976      0.001358      0.001862
     31.17734     20.47582     11.83001        -0.002466     -0.001519     -0.000695
      9.45775      8.68841      0.08377         0.000062     -0.003429      0.000795
     28.37500     13.15396     15.36006         0.000191      0.002894     -0.000533
     11.61076      9.93120      3.59938         0.000635     -0.003300      0.001646
     26.22202     11.90957     11.84451        -0.000100      0.002514     -0.001406
      9.46245      2.96187      8.15942        -0.000011     -0.000110     -0.002832
     28.38238     18.86915      7.28298        -0.002254      0.001850      0.002641
     12.25359      3.84475      0.08364        -0.002590      0.001408      0.000325
     25.57877     17.99529     15.36089         0.003130     -0.001914     -0.000402
     21.02698      5.88935      7.57497        -0.020090     -0.023270     -0.007624
      9.45852     10.41544      5.17787         0.000780     -0.000430      0.000365
     28.37605     11.41957     10.26822         0.001052      0.001052     -0.000253
      9.44911      8.34374      8.09637         0.001221      0.000093     -0.001103
     28.37991     13.48813      7.35062         0.000710      0.002558      0.001205
      7.67318      1.53276      1.08870         0.000490      0.000897      0.000978
     30.16650     20.30492     14.34784        -0.000630     -0.001284      0.000467
     11.24976      1.53134      1.08635        -0.000823     -0.000079      0.000855
     26.58774     20.30495     14.35759         0.000906     -0.000457      0.000699
      5.16397      5.86982      1.09636         0.001368     -0.000128     -0.000217
     32.66768     15.96282     14.35469        -0.001167      0.000254     -0.001114
      6.94407      4.00636      8.09606        -0.000836      0.000295     -0.000838
     30.88106     17.85632      7.34929         0.001450     -0.000025      0.001588
     13.75428      2.97734      5.17545        -0.001015     -0.000020      0.000497
     24.08287     18.85837     10.26732         0.000160     -0.000916     -0.000594
      5.15778      2.98385      5.18996         0.002133     -0.001164      0.000736
     32.66537     18.86549     10.25264        -0.000139     -0.000081     -0.001413
      6.95350      8.96907      1.08678         0.000278     -0.000872     -0.000127
     30.88045     12.86584     14.35863         0.000240      0.000633     -0.000874
     11.96235      8.97301      1.08587         0.000088     -0.000843      0.000348
     25.87040     12.86971     14.35768         0.000346      0.000966     -0.000533
     11.96421      4.01036      8.09477         0.000060      0.000270     -0.001190
     25.87703     17.82952      7.34792        -0.000825     -0.000731      0.000816
     13.75131      5.87251      1.08695        -0.000913      0.000358      0.000528
     24.07950     15.96876     14.35853         0.000785     -0.000438     -0.000198
      9.45750      9.99952      3.74144        -0.000174     -0.003407      0.002865
     28.37550     11.83912     11.70361         0.000956      0.002511     -0.002645
      9.45075      6.84948      8.17958         0.002078      0.002663     -0.003743
     28.38379     14.98325      7.26699         0.001401      0.000366      0.004672
      6.74197      2.48642      1.76836         0.004129      0.000882      0.000708
     31.09687     19.34740     13.67221        -0.004074     -0.001464     -0.000101
     12.17944      2.48798      1.76170        -0.003589      0.000314      0.000866
     25.65483     19.35117     13.68245         0.004021     -0.000818     -0.001080
      5.52801      4.58537      1.77195         0.002976      0.002533     -0.000394
     32.30661     17.24597     13.67489        -0.003367     -0.003773     -0.000582
      8.24749      4.74682      8.17948         0.000179     -0.000495     -0.003083
     29.59317     17.08491      7.26608         0.001605      0.003075      0.004356
     13.39119      3.18763      3.74051        -0.002616      0.000747      0.002373
     24.44304     18.65144     11.70357         0.003322     -0.001365     -0.002364
      5.53019      3.18273      3.74779         0.002647      0.001188      0.002620
     32.30781     18.64289     11.69519        -0.002681     -0.002143     -0.002627
      8.24568      9.30002      1.76254        -0.001041     -0.004374      0.000814
     29.58732     12.53906     13.68257         0.001820      0.003025     -0.001387
     10.66966      9.30195      1.76143         0.001107     -0.003942      0.000962
     27.16323     12.54071     13.68205        -0.000685      0.003566     -0.000852
     10.66928      4.75301      8.17891         0.002422     -0.000538     -0.004220
     27.16964     17.08179      7.26482        -0.001650      0.000733      0.003585
     13.38969      4.58821      1.76206        -0.002510      0.002646      0.000619
     24.44127     17.25279     13.68324         0.003047     -0.002655     -0.000614
      8.24607      9.76752      3.08118         0.000547     -0.004342      0.001517
     29.58661     12.07023     12.36452        -0.000905      0.003217     -0.000619
     10.66383      6.15192      8.18157         0.000439      0.000474     -0.004237
     27.17199     15.68271      7.26347         0.002237      0.000097      0.004317
      6.33415      3.65204      1.11092         0.003568      0.001380      0.002233
     31.50173     18.18220     14.33280        -0.002758     -0.003159     -0.001912
     12.58562      2.25426      3.07969        -0.002238      0.002214      0.000633
     25.24923     19.58464     12.36410         0.003397     -0.002987     -0.000862
      5.12374      4.34893      3.09043         0.003362      0.001993      0.000486
     32.71234     17.47822     12.35524        -0.004405     -0.002218     -0.001040
      8.24112      6.14612      8.18173         0.001910      0.001479     -0.003455
     29.59567     15.68541      7.26540         0.000949      0.003880      0.005267
     13.79516      4.35286      3.08007        -0.003278      0.001354      0.000996
     24.03684     17.48752     12.36489         0.003640     -0.001881     -0.000961
      6.33669      2.25030      3.08746         0.002890      0.003077      0.001177
     31.50362     19.57938     12.35374        -0.003340     -0.002682     -0.000318
      9.45763      9.07062      1.10247        -0.000202     -0.003668      0.002356
     28.37527     12.77118     14.34155         0.000085      0.003502     -0.001693
     10.66854      9.76958      3.07984        -0.000458     -0.003937      0.001847
     27.16424     12.07150     12.36408         0.000356      0.003616     -0.001354
      9.45918      4.04972      8.18084         0.001566      0.002171     -0.003867
     28.38072     17.78145      7.26265        -0.001260      0.001528      0.004056
     12.58446      3.65357      1.10240        -0.003019      0.001587      0.001590
     25.24771     18.18669     14.34227         0.003463     -0.002001     -0.001380
     27.23603     10.56941      5.74083        -0.000803      0.001096      0.000960
     10.59960     11.26598      9.70648         0.000045      0.003232     -0.001689
     27.23996     12.91011      7.39728         0.007737      0.001894      0.004285
     10.58868      8.92386      8.05131         0.002883      0.003833     -0.003784
     20.33746     14.55270      0.09265        -0.002369     -0.002797      0.000565
     17.50261      7.28781     15.34497         0.003299     -0.000770      0.003114
     20.33691     16.88810      1.75670        -0.001317      0.000581      0.000468
     17.50188      4.94810     13.68806         0.000627     -0.000050     -0.000818
     23.38013      6.70529      1.76539         0.003653      0.002867     -0.001855
     14.45258     15.12595     13.68759        -0.001973     -0.001242     -0.004331
     24.80186      4.70001      8.05174         0.001284      0.006900     -0.000097
     13.04170     17.15763      7.39771        -0.000774      0.013141      0.003243
     14.45206      3.88883      5.73920        -0.001684      0.001351      0.000607
     23.38803     17.94468      9.70381         0.001609     -0.000903     -0.000813
     22.76548      3.53554      9.70219        -0.002037      0.002911      0.000749
     15.06376     18.30211      5.75354         0.006458      0.001313     -0.001171
     21.35664      7.87693      0.10146        -0.000023      0.002522     -0.000517
     16.47897     13.95476     15.34517        -0.000496     -0.001459      0.000602
     24.79823     12.68289     13.68656        -0.000260      0.001997     -0.001513
     13.03455      9.15986      1.75719         0.000303     -0.002687      0.001547
     16.48455      2.72488      7.39493        -0.005994     -0.001171      0.003290
     21.36010     19.11463      8.04872         0.000391      0.000466     -0.002579
     22.76882     11.51093     15.34376        -0.002167      0.000950      0.000302
     15.06215     10.33064      0.10181         0.002704     -0.001650     -0.000242
     27.22761      8.92632      8.04904         0.004162      0.003765     -0.004343
     10.60073     12.90266      7.39637         0.010324      0.008291      0.003872
     27.23803     11.27327      9.70408        -0.000661      0.003102     -0.002073
     10.59757     10.55860      5.74160        -0.000456      0.000528      0.001455
     20.33339      4.94604     13.67807        -0.004412     -0.002152      0.001722
     17.50644     16.88945      1.75595         0.001588      0.001267      0.004444
     20.33152      7.28466     15.34382        -0.001906      0.000751      0.000105
     17.50743     14.54904      0.09917         0.002414     -0.000211     -0.000493
     23.37567      3.88612      5.73963         0.002108      0.002977      0.003670
     14.45439     17.95165      9.69077         0.001629     -0.000318      0.001571
     24.79555      9.15949      1.75555        -0.000542     -0.000435      0.000956
     13.03782     12.67494     13.68869         0.000560      0.001849     -0.000724
     14.45002      6.70700      1.75831        -0.001293      0.000969      0.001249
     23.38118     15.13420     13.68713         0.002068     -0.001548     -0.001069
     22.76861     10.32765      0.09821        -0.001327     -0.003607     -0.003455
     15.06091     11.50627     15.35187         0.004198      0.001225     -0.000973
     21.34849      2.73925      7.39321        -0.007367      0.009704      0.003724
     16.47187     19.10628      8.04758         0.005564      0.001895     -0.000503
     24.80494     17.13372      7.39348        -0.001692     -0.003071      0.003033
     13.03507      4.70831      8.04759         0.001401     -0.000689     -0.002989
     16.47902      7.87870      0.10139         0.000926      0.001960     -0.000312
     21.35373     13.96356     15.34244        -0.000610     -0.002434      0.001036
     22.77428     18.29643      5.73787        -0.001549      0.000632      0.000475
     15.06303      3.53866      9.70367         0.001668      0.000186      0.000423
     21.98476      5.94403      7.75093        -0.025367     -0.047753     -0.008409
 -----------------------------------------------------------------------------------
    total drift:                               -0.003231     -0.005594     -0.001815


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1106.97756555 eV

  energy  without entropy=    -1106.97213007  energy(sigma->0) =    -1106.97484781
 


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


    POTLOK:  cpu time    0.8382: real time    0.8385


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


 stress matrix after NEB project (eV)
      0.21233     -0.10500      0.20156
     -0.10500     -1.03618      0.05409
      0.20156      0.05409     -0.13125
  FORCES: max atom, RMS     0.054723    0.006585
  FORCE total and by dimension    0.082769    0.047753
  Stress total and by dimension    1.115854    1.036179
 writing wavefunctions
     LOOP+:  cpu time 1518.3115: real time 1520.8141
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.439   0.381   9.873  10.694
  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  10.696
  6        0.441   0.383   9.874  10.698
  7        0.405   0.432   9.866  10.703
  8        0.456   0.403   9.846  10.706
  9        0.441   0.384   9.874  10.699
 10        0.441   0.383   9.874  10.698
 11        0.440   0.382   9.876  10.698
 12        0.440   0.382   9.876  10.698
 13        0.637   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.638   0.049   0.000   0.686
 16        0.637   0.049   0.000   0.686
 17        0.638   0.049   0.000   0.686
 18        0.638   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   0.048   0.000   0.686
 23        0.635   0.049   0.000   0.684
 24        0.637   0.048   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   0.048   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        0.637   0.049   0.000   0.686
 35        0.637   0.049   0.000   0.686
 36        0.637   0.049   0.000   0.686
 37        0.625   0.119   0.000   0.743
 38        0.862   1.693   0.000   2.555
 39        0.862   1.693   0.000   2.555
 40        0.862   1.693   0.000   2.554
 41        0.861   1.692   0.000   2.554
 42        0.862   1.692   0.000   2.554
 43        0.862   1.693   0.000   2.554
 44        0.862   1.693   0.000   2.555
 45        0.862   1.693   0.000   2.555
 46        0.862   1.693   0.000   2.554
 47        0.862   1.693   0.000   2.554
 48        0.864   1.702   0.000   2.566
 49        0.863   1.699   0.000   2.562
 50        0.862   1.693   0.000   2.555
 51        0.862   1.693   0.000   2.555
 52        0.863   1.701   0.000   2.564
 53        0.864   1.701   0.000   2.565
 54        0.862   1.693   0.000   2.555
 55        0.862   1.693   0.000   2.555
 56        0.862   1.694   0.000   2.555
 57        0.862   1.693   0.000   2.555
 58        0.862   1.693   0.000   2.554
 59        0.862   1.693   0.000   2.555
 60        0.862   1.694   0.000   2.555
 61        0.862   1.694   0.000   2.555
 62        0.866   1.781   0.000   2.648
 63        0.866   1.781   0.000   2.648
 64        0.866   1.780   0.000   2.646
 65        0.866   1.779   0.000   2.645
 66        0.866   1.780   0.000   2.646
 67        0.866   1.780   0.000   2.647
 68        0.866   1.782   0.000   2.648
 69        0.866   1.782   0.000   2.648
 70        0.866   1.780   0.000   2.647
 71        0.866   1.780   0.000   2.646
 72        0.867   1.776   0.000   2.643
 73        0.866   1.775   0.000   2.641
 74        0.866   1.782   0.000   2.648
 75        0.866   1.782   0.000   2.648
 76        0.866   1.775   0.000   2.642
 77        0.866   1.775   0.000   2.641
 78        0.866   1.782   0.000   2.648
 79        0.866   1.782   0.000   2.648
 80        0.866   1.782   0.000   2.648
 81        0.866   1.782   0.000   2.648
 82        0.866   1.781   0.000   2.648
 83        0.866   1.781   0.000   2.648
 84        0.866   1.782   0.000   2.648
 85        0.866   1.782   0.000   2.648
 86        0.876   1.760   0.000   2.636
 87        0.876   1.760   0.000   2.637
 88        0.876   1.761   0.000   2.637
 89        0.876   1.760   0.000   2.637
 90        0.876   1.761   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   1.760   0.000   2.637
 94        0.877   1.759   0.000   2.636
 95        0.876   1.760   0.000   2.636
 96        0.877   1.759   0.000   2.636
 97        0.876   1.758   0.000   2.634
 98        0.876   1.760   0.000   2.637
 99        0.877   1.760   0.000   2.637
100        0.876   1.760   0.000   2.636
101        0.877   1.760   0.000   2.636
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   2.636
106        0.876   1.761   0.000   2.637
107        0.877   1.761   0.000   2.638
108        0.876   1.760   0.000   2.637
109        0.876   1.760   0.000   2.637
110        1.572   3.560   0.000   5.132
111        1.572   3.560   0.000   5.132
112        1.572   3.559   0.000   5.130
113        1.572   3.559   0.000   5.131
114        1.572   3.559   0.000   5.131
115        1.572   3.559   0.000   5.131
116        1.572   3.560   0.000   5.132
117        1.572   3.560   0.000   5.132
118        1.572   3.560   0.000   5.132
119        1.572   3.560   0.000   5.132
120        1.575   3.560   0.000   5.135
121        1.575   3.546   0.000   5.121
122        1.572   3.560   0.000   5.132
123        1.572   3.560   0.000   5.132
124        1.576   3.556   0.000   5.131
125        1.575   3.545   0.000   5.121
126        1.572   3.560   0.000   5.132
127        1.572   3.560   0.000   5.132
128        1.572   3.561   0.000   5.132
129        1.572   3.561   0.000   5.132
130        1.572   3.560   0.000   5.132
131        1.572   3.561   0.000   5.132
132        1.572   3.561   0.000   5.132
133        1.572   3.561   0.000   5.132
134        1.572   3.559   0.000   5.131
135        1.572   3.560   0.000   5.132
136        1.572   3.560   0.000   5.132
137        1.572   3.560   0.000   5.132
138        1.572   3.560   0.000   5.132
139        1.572   3.560   0.000   5.132
140        1.572   3.560   0.000   5.132
141        1.572   3.560   0.000   5.132
142        1.576   3.556   0.000   5.132
143        1.575   3.545   0.000   5.121
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.572   3.561   0.000   5.132
147        1.572   3.561   0.000   5.132
148        1.572   3.559   0.000   5.131
149        1.572   3.559   0.000   5.131
150        1.575   3.556   0.000   5.131
151        1.575   3.545   0.000   5.120
152        1.572   3.560   0.000   5.131
153        1.572   3.559   0.000   5.131
154        1.572   3.561   0.000   5.132
155        1.572   3.561   0.000   5.132
156        1.572   3.560   0.000   5.132
157        1.572   3.560   0.000   5.132
158        1.572   3.436   0.000   5.008
------------------------------------------------
tot      160.738 305.821 118.453 585.012
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.003   0.002
  2       -0.000  -0.000   0.003   0.003
  3       -0.000  -0.000   0.003   0.002
  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       -0.004  -0.004   0.034   0.026
  8       -0.005  -0.003   0.055   0.047
  9       -0.000  -0.000   0.003   0.002
 10       -0.000  -0.000   0.002   0.002
 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       -0.005   0.004   0.000  -0.001
 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       -0.000   0.000   0.000   0.000
 48       -0.001  -0.001   0.000  -0.001
 49       -0.001  -0.001   0.000  -0.001
 50       -0.000  -0.000   0.000  -0.000
 51       -0.000  -0.000   0.000  -0.000
 52       -0.001  -0.001   0.000  -0.001
 53       -0.001  -0.001   0.000  -0.001
 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  -0.000   0.000  -0.000
 62        0.000   0.001   0.000   0.001
 63        0.000   0.001   0.000   0.001
 64        0.000   0.002   0.000   0.002
 65        0.000   0.001   0.000   0.001
 66        0.000   0.001   0.000   0.001
 67        0.000   0.002   0.000   0.002
 68        0.000   0.001   0.000   0.001
 69        0.000   0.001   0.000   0.001
 70        0.000   0.002   0.000   0.002
 71        0.000   0.002   0.000   0.002
 72        0.002   0.011   0.000   0.012
 73        0.002   0.010   0.000   0.012
 74        0.000   0.001   0.000   0.001
 75        0.000   0.001   0.000   0.001
 76        0.002   0.011   0.000   0.012
 77        0.002   0.011   0.000   0.013
 78        0.000   0.001   0.000   0.001
 79        0.000   0.001   0.000   0.001
 80        0.000   0.000   0.000   0.000
 81        0.000   0.000   0.000   0.000
 82        0.000   0.001   0.000   0.001
 83        0.000   0.002   0.000   0.002
 84        0.000   0.000   0.000   0.000
 85        0.000   0.000   0.000   0.000
 86       -0.000   0.000   0.000   0.000
 87       -0.000   0.000   0.000   0.000
 88       -0.000  -0.000   0.000  -0.000
 89       -0.000  -0.000   0.000  -0.000
 90       -0.000  -0.000   0.000  -0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000   0.000   0.000   0.000
 93       -0.000   0.000   0.000   0.000
 94       -0.000   0.001   0.000   0.001
 95       -0.000   0.000   0.000   0.000
 96       -0.000   0.001   0.000   0.001
 97       -0.000   0.000   0.000  -0.000
 98       -0.000  -0.000   0.000  -0.000
 99       -0.000  -0.000   0.000  -0.000
100       -0.000   0.000   0.000   0.000
101       -0.000   0.001   0.000   0.001
102       -0.000  -0.000   0.000  -0.000
103       -0.000  -0.000   0.000  -0.000
104       -0.000  -0.000   0.000  -0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000   0.000   0.000   0.000
107       -0.000   0.001   0.000   0.001
108       -0.000  -0.000   0.000  -0.000
109       -0.000  -0.000   0.000  -0.000
110        0.000   0.003   0.000   0.003
111        0.000   0.003   0.000   0.003
112        0.000   0.004   0.000   0.004
113        0.000   0.005   0.000   0.005
114        0.000   0.004   0.000   0.005
115        0.000   0.004   0.000   0.004
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   0.002   0.000   0.002
120        0.000   0.021   0.000   0.021
121        0.001   0.051   0.000   0.052
122        0.000   0.003   0.000   0.003
123        0.000   0.003   0.000   0.003
124        0.000   0.027   0.000   0.027
125        0.001   0.052   0.000   0.052
126        0.000   0.003   0.000   0.003
127        0.000   0.003   0.000   0.003
128        0.000   0.000   0.000   0.000
129        0.000   0.000   0.000   0.000
130        0.000   0.001   0.000   0.002
131        0.000   0.001   0.000   0.001
132        0.000   0.000   0.000   0.000
133        0.000   0.000   0.000   0.000
134        0.000   0.002   0.000   0.002
135        0.000   0.002   0.000   0.002
136        0.000   0.003   0.000   0.003
137        0.000   0.003   0.000   0.003
138        0.000   0.002   0.000   0.002
139        0.000   0.002   0.000   0.002
140        0.000   0.003   0.000   0.003
141        0.000   0.003   0.000   0.003
142        0.000   0.024   0.000   0.025
143        0.001   0.052   0.000   0.053
144        0.000   0.003   0.000   0.003
145        0.000   0.003   0.000   0.003
146        0.000   0.000   0.000   0.000
147        0.000   0.000   0.000   0.000
148        0.000   0.004   0.000   0.004
149        0.000   0.005   0.000   0.005
150        0.000   0.021   0.000   0.021
151        0.001   0.052   0.000   0.053
152        0.000   0.004   0.000   0.004
153        0.000   0.004   0.000   0.004
154        0.000   0.000   0.000   0.000
155        0.000   0.000   0.000   0.000
156        0.000   0.002   0.000   0.002
157        0.000   0.002   0.000   0.002
158        0.004   0.280   0.000   0.284
------------------------------------------------
tot       -0.003   0.730   0.111   0.839
 

 total amount of memory used by VASP on root node   142871. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      19989. kBytes
   fftplans  :      14886. kBytes
   grid      :      48978. kBytes
   one-center:        248. kBytes
   wavefun   :      28770. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1643.253
                            User time (sec):     1638.647
                          System time (sec):        4.606
                         Elapsed time (sec):     1648.747
  
                   Maximum memory used (kb):      432840.
                   Average memory used (kb):           0.
  
                          Minor page faults:       427303
                          Major page faults:            8
                 Voluntary context switches:         8527
