 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.06.04  22:16:14
 running on  140 total cores
 distrk:  each k-point on  140 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  10 cores,   14 groups


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


 INCAR:
 POTCAR:    PAW_PBE Zn 06Sep2000                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Zn 06Sep2000                  
   VRHFIN =Zn: d10 p2                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1748.8345 eV,  128.5357 Ry                                         
                                                                                
   TITEL  = PAW_PBE Zn 06Sep2000                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   65.390; ZVAL   =   12.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.400; RWIGS  =    1.270    wigner-seitz radius (au A)           
   ENMAX  =  276.723; ENMIN  =  207.542 eV                                      
   RCLOC  =    1.828    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  575.892                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.347    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.324    radius for radial grids                                 
   RDEPT  =    1.788    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -9524.6913   2.0000                                         
     2  0  0.50     -1158.1882   2.0000                                         
     2  1  1.50     -1003.8506   6.0000                                         
     3  0  0.50      -129.2194   2.0000                                         
     3  1  1.50       -83.3890   6.0000                                         
     3  2  2.50       -10.1410  10.0000                                         
     4  0  0.50        -5.9785   2.0000                                         
     4  1  0.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2    -10.1410010     23  2.300                                             
     2    -11.5015836     23  2.300                                             
     0     -5.9785163     23  2.300                                             
     0      1.1858015     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     13.2444212     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Zn 06Sep2000                  :
 energy of atom  1       EATOM=-1748.8345
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Zn  H  C  O                             
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

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

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


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


 ion  position               nearest neighbor table
   1  0.932  0.499  0.500- 114 2.02 140 2.02 138 2.02 116 2.02   2 2.57
   2  0.068  0.499  0.500- 139 2.02 117 2.02 115 2.02 141 2.02   1 2.57
   3  0.501  0.932  0.067- 143 2.02 120 2.02 145 2.02 118 2.02   4 2.57
   4  0.500  0.068  0.932- 121 2.02 144 2.02 142 2.02 119 2.02   3 2.57
   5  0.932  0.500  0.068- 148 2.02 130 2.02 122 2.02 152 2.02   6 2.57
   6  0.068  0.499  0.933- 123 2.02 153 2.02 149 2.02 131 2.02   5 2.57
   7  0.914  0.086  0.500- 162 1.93 124 2.08 146 2.08 154 2.08 128 2.08   8 2.78
   8  0.060  0.940  0.500- 129 2.01 147 2.01 155 2.01 125 2.01   7 2.78
   9  0.501  0.932  0.500- 135 2.02 160 2.02 127 2.02 156 2.02  10 2.57
  10  0.500  0.068  0.500- 161 2.02 126 2.02 134 2.02 157 2.02   9 2.57
  11  0.500  0.500  0.932- 132 2.02 136 2.02 159 2.02 151 2.02  12 2.57
  12  0.500  0.500  0.068- 158 2.02 150 2.02 133 2.02 137 2.02  11 2.57
  13  0.005  0.529  0.233-  89 1.09
  14  0.995  0.470  0.767-  90 1.09
  15  0.233  0.233  0.529-  91 1.09
  16  0.767  0.767  0.471-  92 1.09
  17  0.233  0.233  0.005-  93 1.09
  18  0.767  0.767  0.995-  94 1.09
  19  0.529  0.005  0.233-  95 1.09
  20  0.471  0.995  0.767-  96 1.09
  21  0.005  0.231  0.234-  97 1.09
  22  0.996  0.766  0.768-  98 1.09
  23  0.005  0.231  0.529-  99 1.09
  24  0.996  0.766  0.470- 100 1.09
  25  0.530  0.233  0.233- 101 1.09
  26  0.470  0.767  0.767- 102 1.09
  27  0.234  0.004  0.232- 103 1.09
  28  0.769  0.995  0.767- 104 1.09
  29  0.233  0.530  0.005- 105 1.09
  30  0.767  0.470  0.995- 106 1.09
  31  0.233  0.530  0.233- 107 1.09
  32  0.767  0.470  0.767- 108 1.09
  33  0.234  0.004  0.530- 109 1.09
  34  0.769  0.995  0.470- 110 1.09
  35  0.530  0.233  0.005- 111 1.09
  36  0.470  0.767  0.995- 112 1.09
  37  0.727  0.133  0.574- 113 1.11
  38  0.679  0.066  0.584- 113 1.10
  39  0.614  0.149  0.632- 113 1.10
  40  0.693  0.054  0.676- 113 1.09
  41  0.070  0.525  0.335- 114 1.28 141 1.28  65 1.50
  42  0.930  0.475  0.665- 140 1.28 115 1.28  66 1.50
  43  0.070  0.334  0.525- 138 1.28 117 1.28  67 1.50
  44  0.930  0.665  0.475- 139 1.28 116 1.28  68 1.50
  45  0.335  0.070  0.070- 143 1.28 119 1.28  69 1.50
  46  0.666  0.930  0.929- 142 1.28 118 1.28  70 1.50
  47  0.525  0.070  0.070- 120 1.28 144 1.28  71 1.50
  48  0.475  0.930  0.930- 121 1.28 145 1.28  72 1.50
  49  0.070  0.334  0.071- 122 1.28 153 1.28  73 1.50
  50  0.930  0.665  0.930- 123 1.28 152 1.28  74 1.50
  51  0.070  0.069  0.525- 124 1.27 155 1.28  75 1.50
  52  0.931  0.929  0.475- 154 1.27 125 1.28  76 1.50
  53  0.525  0.070  0.335- 160 1.28 126 1.28  77 1.50
  54  0.475  0.930  0.665- 161 1.28 127 1.28  78 1.50
  55  0.070  0.069  0.336- 146 1.27 129 1.28  79 1.50
  56  0.931  0.930  0.664- 128 1.27 147 1.28  80 1.50
  57  0.070  0.525  0.070- 148 1.28 131 1.28  81 1.50
  58  0.930  0.475  0.930- 130 1.28 149 1.28  82 1.50
  59  0.335  0.525  0.070- 159 1.28 133 1.28  83 1.50
  60  0.665  0.475  0.930- 158 1.28 132 1.28  84 1.50
  61  0.335  0.070  0.525- 135 1.28 157 1.28  85 1.50
  62  0.666  0.930  0.475- 134 1.28 156 1.28  86 1.50
  63  0.525  0.335  0.070- 150 1.28 136 1.28  87 1.50
  64  0.475  0.665  0.930- 151 1.28 137 1.28  88 1.50
  65  0.114  0.531  0.242-  89 1.40 107 1.40  41 1.50
  66  0.886  0.469  0.758-  90 1.40 108 1.40  42 1.50
  67  0.114  0.241  0.531-  91 1.40  99 1.40  43 1.50
  68  0.887  0.758  0.469-  92 1.40 100 1.40  44 1.50
  69  0.242  0.113  0.114-  93 1.40 103 1.40  45 1.50
  70  0.759  0.886  0.886- 104 1.40  94 1.40  46 1.50
  71  0.531  0.114  0.114-  95 1.40 111 1.40  47 1.50
  72  0.469  0.886  0.886-  96 1.40 112 1.40  48 1.50
  73  0.114  0.241  0.114-  93 1.40  97 1.40  49 1.50
  74  0.887  0.758  0.886-  94 1.40  98 1.40  50 1.50
  75  0.114  0.113  0.531- 109 1.40  99 1.40  51 1.50
  76  0.887  0.885  0.469- 100 1.40 110 1.40  52 1.50
  77  0.531  0.114  0.242-  95 1.40 101 1.40  53 1.50
  78  0.469  0.886  0.758-  96 1.40 102 1.40  54 1.50
  79  0.114  0.113  0.242- 103 1.40  97 1.40  55 1.50
  80  0.887  0.885  0.758-  98 1.40 104 1.40  56 1.50
  81  0.114  0.531  0.114-  89 1.40 105 1.40  57 1.50
  82  0.886  0.469  0.886-  90 1.40 106 1.40  58 1.50
  83  0.242  0.531  0.114- 107 1.40 105 1.40  59 1.50
  84  0.758  0.469  0.886- 108 1.40 106 1.40  60 1.50
  85  0.242  0.113  0.531-  91 1.40 109 1.40  61 1.50
  86  0.759  0.886  0.469- 110 1.40  92 1.40  62 1.50
  87  0.531  0.242  0.114- 101 1.40 111 1.40  63 1.50
  88  0.469  0.758  0.886- 102 1.40 112 1.40  64 1.50
  89  0.071  0.531  0.199-  13 1.09  65 1.40  81 1.40
  90  0.929  0.469  0.801-  14 1.09  66 1.40  82 1.40
  91  0.199  0.199  0.531-  15 1.09  85 1.40  67 1.40
  92  0.801  0.801  0.469-  16 1.09  68 1.40  86 1.40
  93  0.199  0.199  0.071-  17 1.09  69 1.40  73 1.40
  94  0.801  0.801  0.929-  18 1.09  74 1.40  70 1.40
  95  0.531  0.071  0.199-  19 1.09  77 1.40  71 1.40
  96  0.469  0.929  0.801-  20 1.09  78 1.40  72 1.40
  97  0.071  0.198  0.200-  21 1.09  73 1.40  79 1.40
  98  0.930  0.800  0.801-  22 1.09  80 1.40  74 1.40
  99  0.071  0.198  0.531-  23 1.09  67 1.40  75 1.40
 100  0.930  0.800  0.469-  24 1.09  76 1.40  68 1.40
 101  0.531  0.199  0.199-  25 1.09  87 1.40  77 1.40
 102  0.469  0.801  0.801-  26 1.09  88 1.40  78 1.40
 103  0.200  0.070  0.199-  27 1.09  79 1.40  69 1.40
 104  0.802  0.929  0.801-  28 1.09  70 1.40  80 1.40
 105  0.199  0.531  0.071-  29 1.09  83 1.40  81 1.40
 106  0.801  0.469  0.929-  30 1.09  84 1.40  82 1.40
 107  0.199  0.531  0.199-  31 1.09  83 1.40  65 1.40
 108  0.801  0.469  0.801-  32 1.09  84 1.40  66 1.40
 109  0.200  0.070  0.531-  33 1.09  75 1.40  85 1.40
 110  0.802  0.929  0.469-  34 1.09  86 1.40  76 1.40
 111  0.531  0.199  0.071-  35 1.09  87 1.40  71 1.40
 112  0.469  0.801  0.929-  36 1.09  88 1.40  72 1.40
 113  0.678  0.100  0.617-  40 1.09  38 1.10  39 1.10  37 1.11
 114  0.993  0.521  0.372-  41 1.28   1 2.02
 115  0.007  0.478  0.629-  42 1.28   2 2.02
 116  0.886  0.628  0.479-  44 1.28   1 2.02
 117  0.114  0.371  0.521-  43 1.28   2 2.02
 118  0.629  0.886  0.006-  46 1.28   3 2.02
 119  0.372  0.114  0.993-  45 1.28   4 2.02
 120  0.522  0.993  0.114-  47 1.28   3 2.02
 121  0.479  0.007  0.886-  48 1.28   4 2.02
 122  0.993  0.371  0.114-  49 1.28   5 2.02
 123  0.007  0.628  0.887-  50 1.28   6 2.02
 124  0.994  0.113  0.521-  51 1.27   7 2.08
 125  0.008  0.885  0.479-  52 1.28   8 2.01
 126  0.522  0.113  0.372-  53 1.28  10 2.02
 127  0.479  0.886  0.628-  54 1.28   9 2.02
 128  0.887  0.006  0.628-  56 1.27   7 2.08
 129  0.114  0.992  0.372-  55 1.28   8 2.01
 130  0.886  0.478  0.007-  58 1.28   5 2.02
 131  0.114  0.521  0.993-  57 1.28   6 2.02
 132  0.629  0.479  0.886-  60 1.28  11 2.02
 133  0.371  0.521  0.114-  59 1.28  12 2.02
 134  0.629  0.007  0.479-  62 1.28  10 2.02
 135  0.372  0.993  0.521-  61 1.28   9 2.02
 136  0.521  0.371  0.993-  63 1.28  11 2.02
 137  0.479  0.629  0.007-  64 1.28  12 2.02
 138  0.993  0.371  0.521-  43 1.28   1 2.02
 139  0.007  0.628  0.479-  44 1.28   2 2.02
 140  0.886  0.478  0.628-  42 1.28   1 2.02
 141  0.114  0.521  0.372-  41 1.28   2 2.02
 142  0.629  0.007  0.886-  46 1.28   4 2.02
 143  0.372  0.993  0.113-  45 1.28   3 2.02
 144  0.522  0.113  0.993-  47 1.28   4 2.02
 145  0.479  0.886  0.006-  48 1.28   3 2.02
 146  0.994  0.113  0.372-  55 1.27   7 2.08
 147  0.008  0.886  0.628-  56 1.28   8 2.01
 148  0.993  0.521  0.114-  57 1.28   5 2.02
 149  0.007  0.478  0.886-  58 1.28   6 2.02
 150  0.521  0.371  0.114-  63 1.28  12 2.02
 151  0.479  0.629  0.886-  64 1.28  11 2.02
 152  0.886  0.628  0.007-  50 1.28   5 2.02
 153  0.114  0.371  0.994-  49 1.28   6 2.02
 154  0.887  0.006  0.479-  52 1.27   7 2.08
 155  0.114  0.992  0.521-  51 1.28   8 2.01
 156  0.629  0.887  0.479-  62 1.28   9 2.02
 157  0.372  0.114  0.521-  61 1.28  10 2.02
 158  0.629  0.479  0.007-  60 1.28  12 2.02
 159  0.371  0.521  0.993-  59 1.28  11 2.02
 160  0.522  0.993  0.371-  53 1.28   9 2.02
 161  0.479  0.007  0.628-  54 1.28  10 2.02
 162  0.811  0.188  0.501-   7 1.93
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    462
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  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  28  73  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.66, 12.66, 12.66 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.31, 25.31, 25.31 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   141 NGY =  141 NGZ =  141
 SYSTEM =  unknown system                          
 POSCAR =  Zn  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  35.17 35.17 35.17*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.818E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  65.39  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  12.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     758.0000    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.               =      29.54       199.34
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.885789  1.673898 10.675429  0.784622
  Thomas-Fermi vector in A             =   2.006869
 
 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           83
 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) 
   0.93205653  0.49949525  0.50010317
   0.06792672  0.49938358  0.50010122
   0.50053283  0.93211378  0.06744879
   0.50047940  0.06795367  0.93164384
   0.93205416  0.49951062  0.06834234
   0.06792388  0.49940025  0.93258272
   0.91353336  0.08647911  0.49999827
   0.06040401  0.93959016  0.49999503
   0.50055197  0.93210303  0.49990633
   0.50046170  0.06795886  0.49991539
   0.50003471  0.49996300  0.93213983
   0.50003210  0.49996064  0.06786772
   0.00499776  0.52943165  0.23278729
   0.99503985  0.47049671  0.76723904
   0.23261400  0.23263349  0.52949967
   0.76735735  0.76737259  0.47051695
   0.23261842  0.23262784  0.00525382
   0.76738330  0.76733084  0.99476215
   0.52949645  0.00495803  0.23277369
   0.47064327  0.99499561  0.76718595
   0.00542182  0.23143580  0.23366206
   0.99565627  0.76619999  0.76762689
   0.00543681  0.23138663  0.52949320
   0.99566436  0.76616740  0.47049169
   0.52956208  0.23263692  0.23272707
   0.47045243  0.76734295  0.76728760
   0.23373561  0.00437050  0.23236059
   0.76889595  0.99466489  0.76662327
   0.23266771  0.52953981  0.00507770
   0.76735706  0.47043482  0.99493439
   0.23266925  0.52953411  0.23271801
   0.76736315  0.47043575  0.76727724
   0.23377901  0.00434931  0.52954176
   0.76880954  0.99457152  0.47025277
   0.52956309  0.23263778  0.00507381
   0.47045509  0.76734019  0.99492273
   0.72673132  0.13342355  0.57373234
   0.67920150  0.06570292  0.58367536
   0.61408125  0.14938521  0.63235635
   0.69344098  0.05414204  0.67638960
   0.07019687  0.52455857  0.33504827
   0.93004006  0.47510659  0.66501496
   0.07005170  0.33441202  0.52474184
   0.92988037  0.66454555  0.47530327
   0.33539533  0.07013260  0.06975777
   0.66560143  0.92996385  0.92915809
   0.52491036  0.06994992  0.07015016
   0.47548126  0.92981067  0.92976415
   0.07004986  0.33443041  0.07078082
   0.92990238  0.66455740  0.93023942
   0.07047146  0.06924527  0.52462788
   0.93084560  0.92941830  0.47536154
   0.52490931  0.06995012  0.33498870
   0.47547869  0.92980938  0.66495086
   0.07038266  0.06934339  0.33565692
   0.93081044  0.92950195  0.66439336
   0.07019262  0.52456283  0.07020002
   0.93002991  0.47511189  0.92985286
   0.33493278  0.52476769  0.07014951
   0.66508319  0.47528061  0.92981919
   0.33540939  0.07012713  0.52471659
   0.66560042  0.92997166  0.47531492
   0.52472023  0.33490940  0.07018448
   0.47522365  0.66507042  0.92985415
   0.11363541  0.53077184  0.24187042
   0.88639880  0.46924156  0.75810411
   0.11380474  0.24123618  0.53073963
   0.88661921  0.75768862  0.46926274
   0.24225506  0.11338483  0.11360001
   0.75878135  0.88615566  0.88581897
   0.53075524  0.11359892  0.11373792
   0.46925563  0.88636742  0.88626056
   0.11379981  0.24125895  0.11420671
   0.88662831  0.75769574  0.88640560
   0.11448197  0.11272311  0.53072021
   0.88732807  0.88544129  0.46930159
   0.53075365  0.11359936  0.24190733
   0.46925247  0.88636840  0.75812353
   0.11444530  0.11276931  0.24207891
   0.88733372  0.88547905  0.75794741
   0.11363469  0.53077279  0.11372433
   0.88639466  0.46924106  0.88626898
   0.24179938  0.53082948  0.11368612
   0.75821073  0.46926494  0.88626510
   0.24227147  0.11337703  0.53076748
   0.75877189  0.88616854  0.46930288
   0.53073179  0.24178364  0.11374246
   0.46916504  0.75820780  0.88631625
   0.07090468  0.53094423  0.19907714
   0.92910163  0.46908104  0.80091487
   0.19916647  0.19871624  0.53093065
   0.80127749  0.80080307  0.46910863
   0.19916038  0.19872376  0.07118940
   0.80128682  0.80077754  0.92882333
   0.53091207  0.07089685  0.19909527
   0.46910079  0.92909592  0.80090451
   0.07136939  0.19814236  0.19958607
   0.92971806  0.80016816  0.80100099
   0.07138671  0.19810104  0.53091187
   0.92972056  0.80015228  0.46909957
   0.53092991  0.19895468  0.19908491
   0.46901112  0.80103673  0.80096473
   0.19974499  0.07031552  0.19900786
   0.80202507  0.92856586  0.80051860
   0.19897248  0.53098938  0.07100356
   0.80103949  0.46906559  0.92897809
   0.19897363  0.53098735  0.19903570
   0.80104329  0.46906624  0.80092264
   0.19977808  0.07029209  0.53094295
   0.80197580  0.92855058  0.46906590
   0.53093125  0.19895367  0.07103076
   0.46901334  0.80103538  0.92899298
   0.67771373  0.10002913  0.61720421
   0.99338962  0.52130209  0.37162944
   0.00690963  0.47821492  0.62853028
   0.88613113  0.62816584  0.47866768
   0.11361483  0.37097532  0.52146031
   0.62899000  0.88648163  0.00600038
   0.37179823  0.11386207  0.99297959
   0.52180047  0.99308246  0.11364792
   0.47877700  0.00661135  0.88624697
   0.99328678  0.37102806  0.11426369
   0.00670542  0.62783063  0.88686921
   0.99433765  0.11264519  0.52132628
   0.00780733  0.88545369  0.47873825
   0.52158633  0.11348545  0.37156987
   0.47901505  0.88611843  0.62839883
   0.88740462  0.00563464  0.62844027
   0.11430940  0.99235037  0.37203542
   0.88646788  0.47847022  0.00662587
   0.11390263  0.52100861  0.99349823
   0.62853511  0.47860153  0.88626121
   0.37148528  0.52142975  0.11371461
   0.62902627  0.00671511  0.47874343
   0.37216514  0.99332281  0.52140657
   0.52140310  0.37145767  0.99339787
   0.47856376  0.62851906  0.00663170
   0.99328778  0.37101240  0.52142599
   0.00668198  0.62780742  0.47860746
   0.88647910  0.47846336  0.62844610
   0.11390881  0.52100140  0.37159382
   0.62905452  0.00670469  0.88554572
   0.37214954  0.99332699  0.11311762
   0.52158465  0.11348350  0.99335708
   0.47902171  0.88611924  0.00646853
   0.99425642  0.11277707  0.37166764
   0.00773710  0.88554150  0.62796307
   0.99338406  0.52130929  0.11368224
   0.00689699  0.47822751  0.88635769
   0.52140178  0.37145763  0.11374051
   0.47856313  0.62852202  0.88628582
   0.88615317  0.62818208  0.00700530
   0.11361348  0.37099222  0.99393530
   0.88745161  0.00553150  0.47865343
   0.11442856  0.99226152  0.52129390
   0.62900573  0.88650159  0.47851746
   0.37180758  0.11386288  0.52135800
   0.62853252  0.47860127  0.00660450
   0.37148574  0.52142922  0.99337003
   0.52179690  0.99308330  0.37147209
   0.47878030  0.00660727  0.62836840
   0.81067519  0.18805173  0.50051174
 
 position of ions in cartesian coordinates  (Angst):
  27.08358000 10.91287000  7.72360000
  10.73749000 10.91103000  7.72357000
  18.92097000 15.63711000  1.04168000
  18.92029000  6.20019000 14.38832000
  23.00029000  8.55558000  1.05548000
  14.82780000 13.27278000 14.40282000
  22.82611000  4.14674000  7.72198000
  14.75746000 18.12141000  7.72193000
  23.01121000 17.99828000  7.72056000
  14.83692000  3.84291000  7.72070000
  23.00231000 13.27958000 14.39598000
  14.82836000  8.56036000  1.04815000
   7.30324000  9.94363000  3.59517000
  30.52710000 11.89649000 11.84925000
  11.60779000  6.70196000  8.17760000
  26.22194000 15.13938000  7.26667000
   6.64975000  3.83933000  0.08114000
  31.18010000 18.00123000 15.36312000
  12.26378000  1.35223000  3.59496000
  25.56810000 20.48794000 11.84843000
   4.50123000  5.06698000  3.60868000
  33.33905000 16.74248000 11.85524000
   7.29888000  6.68150000  8.17750000
  30.52873000 15.11950000  7.26628000
  14.41786000  5.08155000  3.59424000
  23.41242000 16.75935000 11.85000000
   6.66000000  1.34035000  3.58858000
  31.20110000 20.47945000 11.83974000
   9.45707000  8.70204000  0.07842000
  28.37333000 13.13876000 15.36578000
  11.60996000  9.94493000  3.59410000
  26.22038000 11.89570000 11.84984000
   9.47122000  2.96270000  8.17825000
  28.39565000 18.85965000  7.26259000
  12.26485000  3.83851000  0.07836000
  25.56531000 18.00226000 15.36560000
  20.43407000  5.31834000  8.86073000
  18.98861000  4.26331000  9.01429000
  19.00869000  5.89991000  9.76612000
  20.02546000  4.58018000 10.44617000
   9.45753000 10.42218000  5.17449000
  28.37444000 11.41383000 10.27050000
   9.45050000  8.34320000  8.10412000
  28.36884000 13.48112000  7.34059000
   7.66702000  1.52973000  1.07734000
  30.17255000 20.30708000 14.34993000
  11.25368000  1.52888000  1.08340000
  26.58071000 20.30788000 14.35929000
   5.15729000  5.86474000  1.09314000
  32.67194000 15.96540000 14.36663000
   6.94954000  3.99892000  8.10236000
  30.89269000 17.82028000  7.34149000
  13.75838000  2.97498000  5.17357000
  24.07617000 18.86190000 10.26951000
   5.16159000  2.96869000  5.18389000
  32.68059000 18.85382000 10.26090000
   6.95268000  8.97610000  1.08417000
  30.87901000 12.86001000 14.36066000
  11.96170000  8.97918000  1.08339000
  25.86882000 12.86259000 14.36014000
  11.97002000  4.01385000  8.10373000
  25.88037000 17.82909000  7.34077000
  13.75627000  5.86933000  1.08393000
  24.07290000 15.97170000 14.36068000
   9.45670000 10.01518000  3.73545000
  28.37389000 11.82605000 11.70817000
   9.45360000  6.84965000  8.19675000
  28.37433000 14.97390000  7.24730000
   6.72897000  2.47763000  1.75444000
  31.11085000 19.35282000 13.68060000
  12.18928000  2.48189000  1.75657000
  25.64065000 19.35870000 13.68742000
   5.51435000  4.57563000  1.76381000
  32.31971000 17.25174000 13.68966000
   8.25081000  4.74439000  8.19645000
  29.59633000 17.06681000  7.24790000
  13.40142000  3.18174000  3.73602000
  24.42874000 18.65905000 11.70847000
   5.52072000  3.16908000  3.73867000
  32.32667000 18.64352000 11.70575000
   8.24475000  9.31548000  1.75636000
  29.58593000 12.52586000 13.68755000
  10.66916000  9.31620000  1.75577000
  27.16152000 12.52623000 13.68749000
  10.67458000  4.75536000  8.19718000
  27.17158000 17.07873000  7.24792000
  13.40119000  4.58169000  1.75664000
  24.42739000 17.25964000 13.68828000
   8.24536000  9.78434000  3.07455000
  29.58498000 12.05718000 12.36934000
  10.66789000  6.15418000  8.19970000
  27.16639000 15.67931000  7.24492000
   6.31983000  3.64398000  1.09945000
  31.51409000 18.18907000 14.34476000
  12.59566000  2.24847000  3.07483000
  25.23457000 19.59256000 12.36918000
   5.11148000  4.33554000  3.08241000
  32.72872000 17.48114000 12.37067000
   8.24494000  6.14400000  8.19941000
  29.58965000 15.66860000  7.24478000
  13.80701000  4.34611000  3.07467000
  24.02232000 17.49517000 12.37011000
   6.32531000  2.23847000  3.07348000
  31.52317000 19.58177000 12.36322000
   9.45693000  9.08576000  1.09658000
  28.37370000 12.75619000 14.34715000
  10.66780000  9.78482000  3.07391000
  27.16269000 12.05698000 12.36946000
   9.46500000  4.05055000  8.19989000
  28.38737000 17.77169000  7.24426000
  12.59595000  3.64688000  1.09700000
  25.23318000 18.19422000 14.34738000
  19.60221000  5.00868000  9.53211000
  27.23489000 10.56858000  5.73945000
  10.59777000 11.26553000  9.70703000
  27.22908000 12.90356000  7.39255000
  10.58926000  8.92422000  8.05344000
  20.33802000 14.55409000  0.09267000
  17.50055000  7.28712000 15.33559000
  20.33679000 16.88809000  1.75518000
  17.50030000  4.94747000 13.68721000
  23.37768000  6.70167000  1.76469000
  14.45215000 15.12697000 13.69682000
  24.80370000  4.69182000  8.05137000
  13.04956000 17.11854000  7.39364000
  14.45323000  3.88787000  5.73853000
  23.38416000 17.94662000  9.70500000
  22.78204000  3.52377000  9.70564000
  15.06588000 18.28697000  5.74572000
  21.35535000  7.87393000  0.10233000
  16.47796000 13.95936000 15.34360000
  24.79697000 12.67915000 13.68743000
  13.03354000  9.16238000  1.75621000
  16.48927000  2.72408000  7.39372000
  21.36510000 19.11851000  8.05261000
  22.77050000 11.50904000 15.34205000
  15.05899000 10.33189000  0.10242000
  27.22830000  8.92464000  8.05291000
  10.59034000 12.89736000  7.39162000
  27.23638000 11.26914000  9.70573000
  10.59633000 10.56346000  5.73890000
  20.33705000  4.94517000 13.67638000
  17.50344000 16.88920000  1.74699000
  20.33375000  7.28298000 15.34142000
  17.50237000 14.55071000  0.09990000
  23.38801000  3.87680000  5.74004000
  14.46036000 17.93479000  9.69827000
  24.79531000  9.16023000  1.75571000
  13.03606000 12.67355000 13.68892000
  14.45109000  6.70585000  1.75661000
  23.37836000 15.13511000 13.68781000
  22.76889000 10.32841000  0.10819000
  15.05784000 11.50435000 15.35035000
  21.36534000  2.70420000  7.39233000
  16.47891000 19.10051000  8.05087000
  24.80735000 17.13450000  7.39023000
  13.04036000  4.71194000  8.05186000
  16.47754000  7.87596000  0.10200000
  21.35291000 13.96555000 15.34162000
  22.77511000 18.29590000  5.73702000
  15.06143000  3.53931000  9.70453000
  21.84603000  5.81339000  7.72991000
 


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


 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   134600. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20401. kBytes
   fftplans  :      14314. kBytes
   grid      :      48978. kBytes
   one-center:        264. kBytes
   wavefun   :      20643. kBytes
 
     INWAV:  cpu time    3.5566: real time    3.5580
 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          782 (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    0.0127: real time    0.0129


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


    POTLOK:  cpu time    0.5774: real time    0.5785
    SETDIJ:  cpu time    0.0423: real time    0.0526
    TRIAL :  cpu time    4.5021: real time    4.5271
    CORREC:  cpu time    2.2845: real time    2.2875
    CHARGE:  cpu time    0.6431: real time    0.6432
    --------------------------------------------
      LOOP:  cpu time    8.0561: real time    8.1832

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1115747E+04  (-0.2208485E+00)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0569067 magnetization       0.4906875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78755.17669711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.59785948
  PAW double counting   =     73240.89885079   -75525.40609745
  entropy T*S    EENTRO =        -0.00157694
  eigenvalues    EBANDS =     -8485.68071055
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.74749655 eV

  energy without entropy =    -1115.74591961  energy(sigma->0) =    -1115.74670808


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




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


    POTLOK:  cpu time    0.5835: real time    0.5835
    SETDIJ:  cpu time    0.0466: real time    0.0469
    TRIAL :  cpu time    4.4814: real time    4.4826
    CORREC:  cpu time    2.2760: real time    2.2767
    CHARGE:  cpu time    0.6443: real time    0.6445
    --------------------------------------------
      LOOP:  cpu time    8.0331: real time    8.4860

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1378783E+01  (-0.7614302E+01)
 number of electron     758.0000018 magnetization       2.0000000
 augmentation part      135.9615748 magnetization       0.5819104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78818.45580939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3156.28137218
  PAW double counting   =     73271.86266214   -75559.00469322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8419.07553131
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1114.36871307 eV

  energy without entropy =    -1114.36871307  energy(sigma->0) =    -1114.36871307


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




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


    POTLOK:  cpu time    0.5484: real time    0.5486
    SETDIJ:  cpu time    0.0374: real time    0.0374
    TRIAL :  cpu time    4.4748: real time    4.4766
    CORREC:  cpu time    2.2589: real time    2.2595
    CHARGE:  cpu time    0.6453: real time    0.6455
    --------------------------------------------
      LOOP:  cpu time    7.9658: real time    7.9684

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1189604E+01  (-0.8030383E+00)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0709337 magnetization       0.4813408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78697.01224219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.14136760
  PAW double counting   =     73215.86267885   -75496.96032774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8544.23544935
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1113.17910938 eV

  energy without entropy =    -1113.17910938  energy(sigma->0) =    -1113.17910938


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




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


    POTLOK:  cpu time    0.5459: real time    0.5459
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time    4.5046: real time    4.5057
    CORREC:  cpu time    2.3410: real time    2.3429
    CHARGE:  cpu time    0.6393: real time    0.6432
    --------------------------------------------
      LOOP:  cpu time    8.0670: real time    8.0739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5998299E+00  (-0.8525916E-01)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0667121 magnetization       0.4839166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78829.31119593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3156.43678312
  PAW double counting   =     73278.27054135   -75566.27690667
  entropy T*S    EENTRO =        -0.00000360
  eigenvalues    EBANDS =     -8406.92302456
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1113.77893923 eV

  energy without entropy =    -1113.77893563  energy(sigma->0) =    -1113.77893743


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




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


    POTLOK:  cpu time    0.5477: real time    0.5477
    SETDIJ:  cpu time    0.0409: real time    0.0408
    TRIAL :  cpu time    4.4754: real time    4.4806
    CORREC:  cpu time    2.2689: real time    2.2711
    CHARGE:  cpu time    0.6420: real time    0.6420
    --------------------------------------------
      LOOP:  cpu time    7.9759: real time    7.9839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1747170E+00  (-0.8352621E-01)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0177345 magnetization       0.5314636

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78826.55307694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3156.39588652
  PAW double counting   =     73276.65033781   -75564.34560173
  entropy T*S    EENTRO =        -0.00562803
  eigenvalues    EBANDS =     -8410.12606175
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1113.95365621 eV

  energy without entropy =    -1113.94802818  energy(sigma->0) =    -1113.95084220


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




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


    POTLOK:  cpu time    0.5459: real time    0.5462
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time    4.5258: real time    4.5270
    CORREC:  cpu time    2.2851: real time    2.2858
    CHARGE:  cpu time    0.6464: real time    0.6464
    --------------------------------------------
      LOOP:  cpu time    8.0396: real time    8.0417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1805625E+01  (-0.9778360E-03)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0164797 magnetization       0.5321980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78760.26578087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.64770950
  PAW double counting   =     73243.66491861   -75528.53253571
  entropy T*S    EENTRO =        -0.00562737
  eigenvalues    EBANDS =     -8480.29282792
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.75928095 eV

  energy without entropy =    -1115.75365358  energy(sigma->0) =    -1115.75646726


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




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


    POTLOK:  cpu time    0.5469: real time    0.5474
    SETDIJ:  cpu time    0.0384: real time    0.0384
    TRIAL :  cpu time    4.4548: real time    4.4559
    CORREC:  cpu time    2.2827: real time    2.2831
    CHARGE:  cpu time    0.6554: real time    0.6556
    --------------------------------------------
      LOOP:  cpu time    7.9792: real time    7.9812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1229341E-02  (-0.2944477E-02)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0167213 magnetization       0.5307410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78759.50001115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.63973627
  PAW double counting   =     73243.25041996   -75528.03860991
  entropy T*S    EENTRO =        -0.00563474
  eigenvalues    EBANDS =     -8481.13128156
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76051029 eV

  energy without entropy =    -1115.75487555  energy(sigma->0) =    -1115.75769292


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




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


    POTLOK:  cpu time    0.5493: real time    0.5495
    SETDIJ:  cpu time    0.0360: real time    0.0360
    TRIAL :  cpu time    4.5263: real time    4.5276
    CORREC:  cpu time    2.2755: real time    2.2760
    CHARGE:  cpu time    0.6554: real time    0.6556
    --------------------------------------------
      LOOP:  cpu time    8.0444: real time    8.0465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1518459E-02  (-0.1324420E-03)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0163797 magnetization       0.5309701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78762.05511659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.66315941
  PAW double counting   =     73244.34448306   -75529.12706082
  entropy T*S    EENTRO =        -0.00563534
  eigenvalues    EBANDS =     -8478.60672253
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76202875 eV

  energy without entropy =    -1115.75639340  energy(sigma->0) =    -1115.75921108


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




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


    POTLOK:  cpu time    0.5472: real time    0.5474
    SETDIJ:  cpu time    0.0369: real time    0.0369
    TRIAL :  cpu time    4.4682: real time    4.4693
    CORREC:  cpu time    2.2897: real time    2.2901
    CHARGE:  cpu time    0.6505: real time    0.6507
    --------------------------------------------
      LOOP:  cpu time    7.9934: real time    7.9954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2146722E-03  (-0.2411865E-03)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0157473 magnetization       0.5315109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.79775710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.66053681
  PAW double counting   =     73244.21102506   -75528.97267044
  entropy T*S    EENTRO =        -0.00563552
  eigenvalues    EBANDS =     -8478.88260587
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76224342 eV

  energy without entropy =    -1115.75660790  energy(sigma->0) =    -1115.75942566


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




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


    POTLOK:  cpu time    0.5483: real time    0.5494
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time    4.4973: real time    4.4984
    CORREC:  cpu time    2.2831: real time    2.2836
    CHARGE:  cpu time    0.6478: real time    0.6481
    --------------------------------------------
      LOOP:  cpu time    8.0127: real time    8.0157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397926E-03  (-0.1290611E-04)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0156282 magnetization       0.5316328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.10682430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65373527
  PAW double counting   =     73243.87354276   -75528.59833843
  entropy T*S    EENTRO =        -0.00563540
  eigenvalues    EBANDS =     -8479.60382646
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76248321 eV

  energy without entropy =    -1115.75684781  energy(sigma->0) =    -1115.75966551


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




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


    POTLOK:  cpu time    0.5489: real time    0.5491
    SETDIJ:  cpu time    0.0357: real time    0.0357
    TRIAL :  cpu time    4.5020: real time    4.5032
    CORREC:  cpu time    2.2856: real time    2.2862
    CHARGE:  cpu time    0.6458: real time    0.6460
    --------------------------------------------
      LOOP:  cpu time    8.0190: real time    8.0210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287790E-04  (-0.9973520E-04)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0155347 magnetization       0.5318375

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78760.94164344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65219543
  PAW double counting   =     73243.79442691   -75528.51285925
  entropy T*S    EENTRO =        -0.00563570
  eigenvalues    EBANDS =     -8479.77384381
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76249609 eV

  energy without entropy =    -1115.75686039  energy(sigma->0) =    -1115.75967824


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




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


    POTLOK:  cpu time    0.5604: real time    0.5604
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time    4.4777: real time    4.4789
    CORREC:  cpu time    2.2757: real time    2.2766
    CHARGE:  cpu time    0.6493: real time    0.6495
    --------------------------------------------
      LOOP:  cpu time    7.9992: real time    8.0015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041577E-03  (-0.1808658E-03)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0160503 magnetization       0.5315310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78760.64797244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65036432
  PAW double counting   =     73243.65247479   -75528.37138618
  entropy T*S    EENTRO =        -0.00563768
  eigenvalues    EBANDS =     -8480.06530850
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76260025 eV

  energy without entropy =    -1115.75696256  energy(sigma->0) =    -1115.75978141


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




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


    POTLOK:  cpu time    0.5644: real time    0.5644
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time    4.5131: real time    4.5144
    CORREC:  cpu time    2.2734: real time    2.2741
    CHARGE:  cpu time    0.6462: real time    0.6462
    --------------------------------------------
      LOOP:  cpu time    8.0336: real time    8.0355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289377E-03  (-0.2720367E-05)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0161020 magnetization       0.5314758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.03427079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65593363
  PAW double counting   =     73243.83209947   -75528.59081578
  entropy T*S    EENTRO =        -0.00563783
  eigenvalues    EBANDS =     -8479.64490150
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76272919 eV

  energy without entropy =    -1115.75709135  energy(sigma->0) =    -1115.75991027


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




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


    POTLOK:  cpu time    0.5520: real time    0.5522
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time    4.4695: real time    4.4708
    CORREC:  cpu time    2.2883: real time    2.2890
    CHARGE:  cpu time    0.6486: real time    0.6486
    --------------------------------------------
      LOOP:  cpu time    7.9946: real time    7.9967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2752182E-05  (-0.3484608E-04)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0160571 magnetization       0.5313746

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.11215651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65668113
  PAW double counting   =     73243.86770444   -75528.62950403
  entropy T*S    EENTRO =        -0.00563881
  eigenvalues    EBANDS =     -8479.56468261
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76273194 eV

  energy without entropy =    -1115.75709313  energy(sigma->0) =    -1115.75991253


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




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


    POTLOK:  cpu time    0.5500: real time    0.5502
    SETDIJ:  cpu time    0.0356: real time    0.0356
    TRIAL :  cpu time    4.5071: real time    4.5084
    CORREC:  cpu time    2.3058: real time    2.3066
    CHARGE:  cpu time    0.6497: real time    0.6497
    --------------------------------------------
      LOOP:  cpu time    8.0490: real time    8.0513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3464281E-04  (-0.3505636E-04)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0157500 magnetization       0.5315279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.31805554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65804213
  PAW double counting   =     73243.93578532   -75528.69539304
  entropy T*S    EENTRO =        -0.00563941
  eigenvalues    EBANDS =     -8479.36237011
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76276658 eV

  energy without entropy =    -1115.75712717  energy(sigma->0) =    -1115.75994688


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




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


    POTLOK:  cpu time    0.5508: real time    0.5510
    SETDIJ:  cpu time    0.0359: real time    0.0359
    TRIAL :  cpu time    9.5447: real time   10.3146
    CORREC:  cpu time    2.3167: real time    2.3173
    CHARGE:  cpu time    0.6457: real time    0.6459
    --------------------------------------------
      LOOP:  cpu time   13.0947: real time   13.8655

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4100581E-04  (-0.2888544E-05)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0156801 magnetization       0.5315894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.18159531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65605029
  PAW double counting   =     73243.84011595   -75528.58269826
  entropy T*S    EENTRO =        -0.00563937
  eigenvalues    EBANDS =     -8479.51390430
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76280759 eV

  energy without entropy =    -1115.75716821  energy(sigma->0) =    -1115.75998790


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




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


    POTLOK:  cpu time    0.5813: real time    0.5813
    SETDIJ:  cpu time    0.0362: real time    0.0362
    TRIAL :  cpu time    4.4676: real time    4.4687
    CORREC:  cpu time    2.2853: real time    2.2860
    CHARGE:  cpu time    0.6481: real time    0.6483
    --------------------------------------------
      LOOP:  cpu time    8.0193: real time    8.0213

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2895431E-05  (-0.6665434E-05)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0156611 magnetization       0.5317024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.10394166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65525594
  PAW double counting   =     73243.80108854   -75528.53980905
  entropy T*S    EENTRO =        -0.00563956
  eigenvalues    EBANDS =     -8479.59462835
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76281048 eV

  energy without entropy =    -1115.75717092  energy(sigma->0) =    -1115.75999070


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




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


    POTLOK:  cpu time    0.7647: real time    0.7647
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time    4.6943: real time    4.6957
    CORREC:  cpu time    2.3280: real time    2.3284
    CHARGE:  cpu time    0.6552: real time    0.6555
    --------------------------------------------
      LOOP:  cpu time    8.4784: real time    8.4805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6665010E-05  (-0.1814307E-04)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0158860 magnetization       0.5317463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78760.99318046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65430335
  PAW double counting   =     73243.74515901   -75528.48560179
  entropy T*S    EENTRO =        -0.00564041
  eigenvalues    EBANDS =     -8479.70272117
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76281715 eV

  energy without entropy =    -1115.75717673  energy(sigma->0) =    -1115.75999694


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




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


    POTLOK:  cpu time    0.5507: real time    0.5509
    SETDIJ:  cpu time    0.0354: real time    0.0354
    TRIAL :  cpu time    4.4626: real time    4.4639
    CORREC:  cpu time    2.3251: real time    2.3255
    CHARGE:  cpu time    0.6538: real time    0.6540
    --------------------------------------------
      LOOP:  cpu time    8.0285: real time    8.0306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1821454E-04  (-0.5448165E-06)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0159073 magnetization       0.5317252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.05414721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65523399
  PAW double counting   =     73243.76494141   -75528.52603100
  entropy T*S    EENTRO =        -0.00564049
  eigenvalues    EBANDS =     -8479.62205561
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76283536 eV

  energy without entropy =    -1115.75719487  energy(sigma->0) =    -1115.76001512


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




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


    POTLOK:  cpu time    0.5520: real time    0.5520
    SETDIJ:  cpu time    0.0353: real time    0.0353
    TRIAL :  cpu time    4.5479: real time    4.5491
    CORREC:  cpu time    2.3277: real time    2.3284
    CHARGE:  cpu time    0.6463: real time    0.6465
    --------------------------------------------
      LOOP:  cpu time    8.1099: real time    8.1121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5579714E-06  (-0.6701720E-05)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0156845 magnetization       0.5317523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.08686602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65553120
  PAW double counting   =     73243.77960602   -75528.54201752
  entropy T*S    EENTRO =        -0.00564082
  eigenvalues    EBANDS =     -8479.58831258
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76283592 eV

  energy without entropy =    -1115.75719510  energy(sigma->0) =    -1115.76001551


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




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


    POTLOK:  cpu time    0.5636: real time    0.5636
    SETDIJ:  cpu time    0.0357: real time    0.0357
    TRIAL :  cpu time    4.5521: real time    4.5533
    CORREC:  cpu time    2.2822: real time    2.2829
    CHARGE:  cpu time    0.6625: real time    0.6627
    --------------------------------------------
      LOOP:  cpu time    8.0969: real time    8.0990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6709299E-05  (-0.3811370E-05)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0154786 magnetization       0.5318470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.10814944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65479307
  PAW double counting   =     73243.76453389   -75528.51299927
  entropy T*S    EENTRO =        -0.00564082
  eigenvalues    EBANDS =     -8479.58024353
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76284263 eV

  energy without entropy =    -1115.75720181  energy(sigma->0) =    -1115.76002222


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




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


    POTLOK:  cpu time    0.5529: real time    0.5529
    SETDIJ:  cpu time    0.0355: real time    0.0355
    TRIAL :  cpu time    4.5774: real time    4.5786
    CORREC:  cpu time    2.2987: real time    2.2994
    CHARGE:  cpu time    0.6596: real time    0.6599
    --------------------------------------------
      LOOP:  cpu time    8.1250: real time    8.1272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3800968E-05  (-0.2049225E-06)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0154658 magnetization       0.5318650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.01270594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65333846
  PAW double counting   =     73243.70502824   -75528.44114584
  entropy T*S    EENTRO =        -0.00564078
  eigenvalues    EBANDS =     -8479.68658400
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76284643 eV

  energy without entropy =    -1115.75720565  energy(sigma->0) =    -1115.76002604


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




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


    POTLOK:  cpu time    0.5508: real time    0.5510
    SETDIJ:  cpu time    0.0361: real time    0.0361
    TRIAL :  cpu time    4.5216: real time    4.5227
    CORREC:  cpu time    2.2883: real time    2.2889
    CHARGE:  cpu time    0.6496: real time    0.6499
    --------------------------------------------
      LOOP:  cpu time    8.0474: real time    8.0495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2091037E-06  (-0.4022561E-05)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0156030 magnetization       0.5319384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78760.99180635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65315657
  PAW double counting   =     73243.69523477   -75528.43090373
  entropy T*S    EENTRO =        -0.00564082
  eigenvalues    EBANDS =     -8479.70775058
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76284664 eV

  energy without entropy =    -1115.75720582  energy(sigma->0) =    -1115.76002623


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




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


    POTLOK:  cpu time    0.5523: real time    0.5523
    SETDIJ:  cpu time    0.0357: real time    0.0357
    TRIAL :  cpu time    4.4978: real time    4.4989
    CORREC:  cpu time    2.2818: real time    2.2825
    CHARGE:  cpu time    0.6528: real time    0.6530
    --------------------------------------------
      LOOP:  cpu time    8.0213: real time    8.0233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4009591E-05  (-0.7807781E-06)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0156612 magnetization       0.5319224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78760.98053960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65391209
  PAW double counting   =     73243.70094502   -75528.45274060
  entropy T*S    EENTRO =        -0.00564090
  eigenvalues    EBANDS =     -8479.70365021
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76285065 eV

  energy without entropy =    -1115.75720975  energy(sigma->0) =    -1115.76003020


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




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


    POTLOK:  cpu time    0.5521: real time    0.5523
    SETDIJ:  cpu time    0.0352: real time    0.0352
    TRIAL :  cpu time    4.4645: real time    4.4656
    CORREC:  cpu time    2.2879: real time    2.2887
    CHARGE:  cpu time    0.6544: real time    0.6544
    --------------------------------------------
      LOOP:  cpu time    7.9952: real time    7.9970

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8353600E-06  (-0.8316781E-07)
 number of electron     758.0000017 magnetization       2.0000000
 augmentation part      136.0156663 magnetization       0.5319139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       678.75457114
  Ewald energy   TEWEN  =     31312.24542694
  -Hartree energ DENC   =    -78761.02096037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3155.65447399
  PAW double counting   =     73243.72232890   -75528.47914694
  entropy T*S    EENTRO =        -0.00564093
  eigenvalues    EBANDS =     -8479.65876962
  atomic energy  EATOM  =     53263.02486539
  ---------------------------------------------------
  free energy    TOTEN  =     -1115.76285148 eV

  energy without entropy =    -1115.75721056  energy(sigma->0) =    -1115.76003102


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


  average scaling for gradient   0.7261


 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 -41.9447       2 -41.9445       3 -41.9445       4 -41.9478       5 -41.9451
       6 -41.9450       7 -41.2583       8 -41.8787       9 -41.9448      10 -41.9476
      11 -41.8971      12 -41.8970      13 -40.2916      14 -40.2982      15 -40.2785
      16 -40.2872      17 -40.2787      18 -40.2902      19 -40.2978      20 -40.2958
      21 -40.2238      22 -40.2829      23 -40.2236      24 -40.2793      25 -40.2891
      26 -40.2944      27 -40.2722      28 -40.2894      29 -40.2919      30 -40.2884
      31 -40.2917      32 -40.2884      33 -40.2719      34 -40.2682      35 -40.2893
      36 -40.2943      37 -39.4716      38 -39.4491      39 -39.4945      40 -39.4464
      41 -60.0434      42 -60.0455      43 -60.0328      44 -60.0353      45 -60.0308
      46 -60.0455      47 -60.0466      48 -60.0468      49 -60.0328      50 -60.0369
      51 -59.9301      52 -59.9306      53 -60.0465      54 -60.0468      55 -59.9308
      56 -59.9338      57 -60.0438      58 -60.0458      59 -60.0149      60 -60.0137
      61 -60.0310      62 -60.0446      63 -60.0136      64 -60.0161      65 -57.5246
      66 -57.5257      67 -57.5052      68 -57.5139      69 -57.5041      70 -57.5228
      71 -57.5259      72 -57.5275      73 -57.5051      74 -57.5174      75 -57.5149
      76 -57.5255      77 -57.5258      78 -57.5275      79 -57.5150      80 -57.5306
      81 -57.5247      82 -57.5257      83 -57.5139      84 -57.5138      85 -57.5038
      86 -57.5187      87 -57.5140      88 -57.5168      89 -57.3756      90 -57.3770
      91 -57.3510      92 -57.3616      93 -57.3511      94 -57.3648      95 -57.3773
      96 -57.3791      97 -57.3379      98 -57.3633      99 -57.3382     100 -57.3597
     101 -57.3730     102 -57.3758     103 -57.3519     104 -57.3627     105 -57.3727
     106 -57.3726     107 -57.3726     108 -57.3725     109 -57.3513     110 -57.3569
     111 -57.3731     112 -57.3758     113 -55.9156     114 -78.7559     115 -78.7573
     116 -78.7481     117 -78.7512     118 -78.7604     119 -78.7435     120 -78.7575
     121 -78.7598     122 -78.7413     123 -78.7476     124 -78.5640     125 -78.7534
     126 -78.7607     127 -78.7589     128 -78.5655     129 -78.7547     130 -78.7596
     131 -78.7568     132 -78.7184     133 -78.7193     134 -78.7535     135 -78.7423
     136 -78.7181     137 -78.7200     138 -78.7412     139 -78.7460     140 -78.7593
     141 -78.7563     142 -78.7533     143 -78.7421     144 -78.7607     145 -78.7588
     146 -78.5643     147 -78.7559     148 -78.7563     149 -78.7578     150 -78.7181
     151 -78.7201     152 -78.7495     153 -78.7514     154 -78.5626     155 -78.7533
     156 -78.7599     157 -78.7443     158 -78.7183     159 -78.7194     160 -78.7573
     161 -78.7597     162 -78.9249
 
 
 
 E-fermi :  -4.0864     XC(G=0):  -4.0713     alpha+bet : -2.7412


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3797      1.00000
      2     -25.3764      1.00000
      3     -25.3761      1.00000
      4     -25.3729      1.00000
      5     -25.3437      1.00000
      6     -25.3074      1.00000
      7     -25.2333      1.00000
      8     -25.2311      1.00000
      9     -25.2283      1.00000
     10     -25.2255      1.00000
     11     -25.2114      1.00000
     12     -25.2086      1.00000
     13     -25.2052      1.00000
     14     -25.2035      1.00000
     15     -25.1955      1.00000
     16     -25.1767      1.00000
     17     -25.1641      1.00000
     18     -25.1446      1.00000
     19     -25.1198      1.00000
     20     -25.1166      1.00000
     21     -25.1161      1.00000
     22     -25.1124      1.00000
     23     -25.0849      1.00000
     24     -25.0514      1.00000
     25     -23.1190      1.00000
     26     -23.1172      1.00000
     27     -23.1167      1.00000
     28     -23.1147      1.00000
     29     -23.0835      1.00000
     30     -23.0575      1.00000
     31     -22.9731      1.00000
     32     -22.9715      1.00000
     33     -22.9702      1.00000
     34     -22.9683      1.00000
     35     -22.9543      1.00000
     36     -22.9533      1.00000
     37     -22.9506      1.00000
     38     -22.9495      1.00000
     39     -22.9358      1.00000
     40     -22.9212      1.00000
     41     -22.9174      1.00000
     42     -22.9022      1.00000
     43     -22.8874      1.00000
     44     -22.8855      1.00000
     45     -22.8848      1.00000
     46     -22.8830      1.00000
     47     -22.8531      1.00000
     48     -22.8291      1.00000
     49     -21.5572      1.00000
     50     -19.9300      1.00000
     51     -19.9209      1.00000
     52     -19.9187      1.00000
     53     -19.9183      1.00000
     54     -19.9104      1.00000
     55     -19.9048      1.00000
     56     -19.8926      1.00000
     57     -19.8905      1.00000
     58     -17.4425      1.00000
     59     -17.4375      1.00000
     60     -17.4238      1.00000
     61     -17.4149      1.00000
     62     -17.4012      1.00000
     63     -17.3991      1.00000
     64     -17.3992      1.00000
     65     -17.3960      1.00000
     66     -17.3943      1.00000
     67     -17.3843      1.00000
     68     -17.3812      1.00000
     69     -17.3721      1.00000
     70     -17.3698      1.00000
     71     -17.3683      1.00000
     72     -17.3629      1.00000
     73     -17.3510      1.00000
     74     -14.8566      1.00000
     75     -14.3699      1.00000
     76     -14.3611      1.00000
     77     -14.3421      1.00000
     78     -14.3356      1.00000
     79     -14.2963      1.00000
     80     -14.2365      1.00000
     81     -14.2286      1.00000
     82     -14.2269      1.00000
     83     -14.2254      1.00000
     84     -14.2158      1.00000
     85     -14.2095      1.00000
     86     -14.2039      1.00000
     87     -14.1993      1.00000
     88     -14.1917      1.00000
     89     -14.1848      1.00000
     90     -14.1758      1.00000
     91     -14.0204      1.00000
     92     -13.7489      1.00000
     93     -13.7297      1.00000
     94     -13.7000      1.00000
     95     -13.6224      1.00000
     96     -13.6190      1.00000
     97     -13.5843      1.00000
     98     -13.5806      1.00000
     99     -12.0123      1.00000
    100     -11.9740      1.00000
    101     -11.8826      1.00000
    102     -11.8801      1.00000
    103     -11.8249      1.00000
    104     -11.6362      1.00000
    105     -11.6241      1.00000
    106     -11.6051      1.00000
    107     -11.5928      1.00000
    108     -11.5826      1.00000
    109     -11.5807      1.00000
    110     -11.5747      1.00000
    111     -11.5682      1.00000
    112     -11.4930      1.00000
    113     -11.4573      1.00000
    114     -11.4333      1.00000
    115     -11.3819      1.00000
    116     -11.3789      1.00000
    117     -11.3714      1.00000
    118     -11.1856      1.00000
    119     -11.1302      1.00000
    120     -11.1149      1.00000
    121     -11.1141      1.00000
    122     -11.0528      1.00000
    123     -11.0462      1.00000
    124     -11.0340      1.00000
    125     -11.0157      1.00000
    126     -10.9928      1.00000
    127     -10.9857      1.00000
    128     -10.9609      1.00000
    129     -10.9568      1.00000
    130     -10.8695      1.00000
    131     -10.8647      1.00000
    132     -10.8236      1.00000
    133     -10.8198      1.00000
    134     -10.6746      1.00000
    135     -10.6480      1.00000
    136     -10.6420      1.00000
    137     -10.6235      1.00000
    138     -10.6212      1.00000
    139     -10.1703      1.00000
    140     -10.1592      1.00000
    141     -10.1423      1.00000
    142     -10.1276      1.00000
    143     -10.1029      1.00000
    144     -10.0972      1.00000
    145     -10.0908      1.00000
    146     -10.0879      1.00000
    147     -10.0867      1.00000
    148     -10.0805      1.00000
    149     -10.0783      1.00000
    150     -10.0755      1.00000
    151     -10.0703      1.00000
    152     -10.0656      1.00000
    153     -10.0526      1.00000
    154     -10.0447      1.00000
    155     -10.0437      1.00000
    156     -10.0251      1.00000
    157     -10.0203      1.00000
    158     -10.0181      1.00000
    159     -10.0002      1.00000
    160      -9.9922      1.00000
    161      -9.9810      1.00000
    162      -9.9730      1.00000
    163      -9.9694      1.00000
    164      -9.9601      1.00000
    165      -9.9193      1.00000
    166      -9.9131      1.00000
    167      -9.9069      1.00000
    168      -9.8177      1.00000
    169      -9.7733      1.00000
    170      -9.7553      1.00000
    171      -9.6917      1.00000
    172      -9.6784      1.00000
    173      -9.6732      1.00000
    174      -9.5699      1.00000
    175      -9.5506      1.00000
    176      -9.5500      1.00000
    177      -9.5453      1.00000
    178      -9.5180      1.00000
    179      -9.5002      1.00000
    180      -9.4984      1.00000
    181      -9.4937      1.00000
    182      -9.4871      1.00000
    183      -9.4220      1.00000
    184      -9.4129      1.00000
    185      -9.4075      1.00000
    186      -9.4028      1.00000
    187      -9.4006      1.00000
    188      -9.3823      1.00000
    189      -9.3815      1.00000
    190      -9.3746      1.00000
    191      -9.3534      1.00000
    192      -9.3357      1.00000
    193      -9.3144      1.00000
    194      -9.3112      1.00000
    195      -9.3086      1.00000
    196      -9.3069      1.00000
    197      -9.3067      1.00000
    198      -9.3057      1.00000
    199      -9.3053      1.00000
    200      -9.3022      1.00000
    201      -9.2988      1.00000
    202      -9.2897      1.00000
    203      -9.2737      1.00000
    204      -9.2706      1.00000
    205      -9.2643      1.00000
    206      -9.2627      1.00000
    207      -9.2565      1.00000
    208      -9.2338      1.00000
    209      -9.2092      1.00000
    210      -9.1684      1.00000
    211      -9.1273      1.00000
    212      -9.1159      1.00000
    213      -9.1122      1.00000
    214      -9.1086      1.00000
    215      -9.1053      1.00000
    216      -9.0952      1.00000
    217      -9.0804      1.00000
    218      -9.0574      1.00000
    219      -9.0360      1.00000
    220      -9.0093      1.00000
    221      -8.9730      1.00000
    222      -8.9719      1.00000
    223      -8.9676      1.00000
    224      -8.9409      1.00000
    225      -8.9395      1.00000
    226      -8.9367      1.00000
    227      -8.9259      1.00000
    228      -8.9231      1.00000
    229      -8.9231      1.00000
    230      -8.9218      1.00000
    231      -8.9198      1.00000
    232      -8.9165      1.00000
    233      -8.8965      1.00000
    234      -8.8912      1.00000
    235      -8.8744      1.00000
    236      -8.8656      1.00000
    237      -8.8416      1.00000
    238      -8.8332      1.00000
    239      -8.8236      1.00000
    240      -8.8193      1.00000
    241      -8.8160      1.00000
    242      -8.8151      1.00000
    243      -8.7949      1.00000
    244      -8.7924      1.00000
    245      -8.7806      1.00000
    246      -8.7699      1.00000
    247      -8.7403      1.00000
    248      -8.6916      1.00000
    249      -8.5737      1.00000
    250      -8.5699      1.00000
    251      -8.5692      1.00000
    252      -8.5616      1.00000
    253      -8.5492      1.00000
    254      -8.5417      1.00000
    255      -8.5077      1.00000
    256      -8.4113      1.00000
    257      -8.0217      1.00000
    258      -7.8453      1.00000
    259      -7.7945      1.00000
    260      -7.7874      1.00000
    261      -7.7354      1.00000
    262      -7.7270      1.00000
    263      -7.7122      1.00000
    264      -7.6921      1.00000
    265      -7.6685      1.00000
    266      -7.6679      1.00000
    267      -7.5840      1.00000
    268      -7.5738      1.00000
    269      -7.4658      1.00000
    270      -7.3097      1.00000
    271      -7.3050      1.00000
    272      -7.2804      1.00000
    273      -7.2685      1.00000
    274      -7.2591      1.00000
    275      -7.2455      1.00000
    276      -7.2428      1.00000
    277      -7.1214      1.00000
    278      -7.1209      1.00000
    279      -7.1101      1.00000
    280      -7.1011      1.00000
    281      -7.0926      1.00000
    282      -7.0854      1.00000
    283      -7.0828      1.00000
    284      -7.0808      1.00000
    285      -7.0611      1.00000
    286      -7.0362      1.00000
    287      -7.0276      1.00000
    288      -7.0157      1.00000
    289      -6.9863      1.00000
    290      -6.9651      1.00000
    291      -6.9458      1.00000
    292      -6.9375      1.00000
    293      -6.9351      1.00000
    294      -6.8460      1.00000
    295      -6.8298      1.00000
    296      -6.2318      1.00000
    297      -6.2009      1.00000
    298      -6.1786      1.00000
    299      -6.1334      1.00000
    300      -6.0298      1.00000
    301      -5.9900      1.00000
    302      -5.8451      1.00000
    303      -5.8407      1.00000
    304      -5.8401      1.00000
    305      -5.8338      1.00000
    306      -5.8061      1.00000
    307      -5.7800      1.00000
    308      -5.7717      1.00000
    309      -5.7512      1.00000
    310      -5.7416      1.00000
    311      -5.7383      1.00000
    312      -5.7379      1.00000
    313      -5.7344      1.00000
    314      -5.7080      1.00000
    315      -5.7065      1.00000
    316      -5.6959      1.00000
    317      -5.6822      1.00000
    318      -5.6599      1.00000
    319      -5.6355      1.00000
    320      -5.6302      1.00000
    321      -5.6208      1.00000
    322      -5.5784      1.00000
    323      -5.5691      1.00000
    324      -5.5682      1.00000
    325      -5.5663      1.00000
    326      -5.5395      1.00000
    327      -5.5203      1.00000
    328      -5.5170      1.00000
    329      -5.5135      1.00000
    330      -5.5066      1.00000
    331      -5.4749      1.00000
    332      -5.4633      1.00000
    333      -5.4127      1.00000
    334      -5.3769      1.00000
    335      -5.1040      1.00000
    336      -5.0860      1.00000
    337      -5.0809      1.00000
    338      -5.0803      1.00000
    339      -5.0756      1.00000
    340      -5.0732      1.00000
    341      -5.0721      1.00000
    342      -5.0653      1.00000
    343      -5.0434      1.00000
    344      -5.0391      1.00000
    345      -5.0390      1.00000
    346      -5.0358      1.00000
    347      -5.0292      1.00000
    348      -5.0124      1.00000
    349      -4.9924      1.00000
    350      -4.9836      1.00000
    351      -4.9122      1.00000
    352      -4.9031      1.00000
    353      -4.8910      1.00000
    354      -4.8893      1.00000
    355      -4.8501      1.00000
    356      -4.8487      1.00000
    357      -4.8475      1.00000
    358      -4.8414      1.00000
    359      -4.8382      1.00000
    360      -4.8180      1.00000
    361      -4.7935      1.00000
    362      -4.7928      1.00000
    363      -4.7770      1.00000
    364      -4.7756      1.00000
    365      -4.7677      1.00000
    366      -4.7600      1.00000
    367      -4.7477      1.00000
    368      -4.7455      1.00000
    369      -4.4733      1.00000
    370      -4.4706      1.00000
    371      -4.4604      1.00000
    372      -4.4598      1.00000
    373      -4.4444      1.00000
    374      -4.4125      1.00000
    375      -4.3914      1.00000
    376      -4.3830      1.00000
    377      -4.3746      1.00000
    378      -4.1664      1.00000
    379      -4.1623      1.00000
    380      -4.1484      1.00000
    381      -0.8225      0.00000
    382      -0.8070      0.00000
    383      -0.7669      0.00000
    384      -0.7618      0.00000
    385      -0.7355      0.00000
    386      -0.7284      0.00000
    387      -0.7273      0.00000
    388      -0.7231      0.00000
    389      -0.7231      0.00000
    390      -0.6824      0.00000
    391      -0.6812      0.00000
    392      -0.6743      0.00000
    393      -0.6421      0.00000
    394      -0.5429      0.00000
    395      -0.5416      0.00000
    396      -0.5107      0.00000
    397       0.0129      0.00000
    398       0.0887      0.00000
    399       0.1008      0.00000
    400       0.1373      0.00000
    401       0.1892      0.00000
    402       0.2033      0.00000
    403       0.2622      0.00000
    404       0.2692      0.00000
    405       0.3156      0.00000
    406       0.3228      0.00000
    407       0.3333      0.00000
    408       0.3645      0.00000
    409       0.3835      0.00000
    410       0.3899      0.00000
    411       0.4314      0.00000
    412       0.5260      0.00000
    413       0.5307      0.00000
    414       0.5429      0.00000
    415       0.5491      0.00000
    416       0.5599      0.00000
    417       0.5697      0.00000
    418       0.5763      0.00000
    419       0.5832      0.00000
    420       0.8356      0.00000
    421       1.0303      0.00000
    422       1.4835      0.00000
    423       1.6164      0.00000
    424       1.9513      0.00000
    425       1.9561      0.00000
    426       1.9971      0.00000
    427       2.0776      0.00000
    428       2.1327      0.00000
    429       2.2137      0.00000
    430       2.2187      0.00000
    431       2.2795      0.00000
    432       2.3093      0.00000
    433       2.3203      0.00000
    434       2.3938      0.00000
    435       2.4087      0.00000
    436       2.4203      0.00000
    437       2.4537      0.00000
    438       2.4665      0.00000
    439       2.4974      0.00000
    440       2.4985      0.00000
    441       2.5023      0.00000
    442       2.5071      0.00000
    443       2.5534      0.00000
    444       2.5754      0.00000
    445       2.5789      0.00000
    446       2.5929      0.00000
    447       2.6068      0.00000
    448       2.6164      0.00000
    449       2.6703      0.00000
    450       2.8246      0.00000
    451       2.8437      0.00000
    452       2.8481      0.00000
    453       2.8569      0.00000
    454       2.8693      0.00000
    455       2.8825      0.00000
    456       2.9364      0.00000
    457       2.9659      0.00000
    458       2.9881      0.00000
    459       2.9938      0.00000
    460       3.0276      0.00000
    461       3.0936      0.00000
    462       3.2404      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.3762      1.00000
      2     -25.3729      1.00000
      3     -25.3725      1.00000
      4     -25.3692      1.00000
      5     -25.3437      1.00000
      6     -25.2667      1.00000
      7     -25.2300      1.00000
      8     -25.2275      1.00000
      9     -25.2249      1.00000
     10     -25.2218      1.00000
     11     -25.2077      1.00000
     12     -25.2050      1.00000
     13     -25.2015      1.00000
     14     -25.1998      1.00000
     15     -25.1953      1.00000
     16     -25.1766      1.00000
     17     -25.1235      1.00000
     18     -25.1162      1.00000
     19     -25.1130      1.00000
     20     -25.1125      1.00000
     21     -25.1087      1.00000
     22     -25.1040      1.00000
     23     -25.0849      1.00000
     24     -25.0103      1.00000
     25     -23.1147      1.00000
     26     -23.1129      1.00000
     27     -23.1120      1.00000
     28     -23.1100      1.00000
     29     -23.0834      1.00000
     30     -23.0056      1.00000
     31     -22.9689      1.00000
     32     -22.9668      1.00000
     33     -22.9659      1.00000
     34     -22.9636      1.00000
     35     -22.9497      1.00000
     36     -22.9488      1.00000
     37     -22.9457      1.00000
     38     -22.9446      1.00000
     39     -22.9357      1.00000
     40     -22.9212      1.00000
     41     -22.8830      1.00000
     42     -22.8810      1.00000
     43     -22.8800      1.00000
     44     -22.8782      1.00000
     45     -22.8658      1.00000
     46     -22.8530      1.00000
     47     -22.8505      1.00000
     48     -22.7771      1.00000
     49     -19.9289      1.00000
     50     -19.9202      1.00000
     51     -19.9180      1.00000
     52     -19.9176      1.00000
     53     -19.9060      1.00000
     54     -19.9002      1.00000
     55     -19.8880      1.00000
     56     -19.8857      1.00000
     57     -19.3682      1.00000
     58     -17.4405      1.00000
     59     -17.4362      1.00000
     60     -17.4215      1.00000
     61     -17.4130      1.00000
     62     -17.3997      1.00000
     63     -17.3975      1.00000
     64     -17.3955      1.00000
     65     -17.3937      1.00000
     66     -17.3879      1.00000
     67     -17.3818      1.00000
     68     -17.3788      1.00000
     69     -17.3700      1.00000
     70     -17.3671      1.00000
     71     -17.3573      1.00000
     72     -17.3514      1.00000
     73     -17.3400      1.00000
     74     -14.7427      1.00000
     75     -14.3674      1.00000
     76     -14.3598      1.00000
     77     -14.3401      1.00000
     78     -14.3324      1.00000
     79     -14.2850      1.00000
     80     -14.2350      1.00000
     81     -14.2275      1.00000
     82     -14.2256      1.00000
     83     -14.2238      1.00000
     84     -14.2123      1.00000
     85     -14.2063      1.00000
     86     -14.2018      1.00000
     87     -14.1957      1.00000
     88     -14.1819      1.00000
     89     -14.1747      1.00000
     90     -14.1671      1.00000
     91     -14.0105      1.00000
     92     -13.7467      1.00000
     93     -13.7203      1.00000
     94     -13.6806      1.00000
     95     -13.6201      1.00000
     96     -13.6165      1.00000
     97     -13.5672      1.00000
     98     -13.5635      1.00000
     99     -12.0096      1.00000
    100     -11.9696      1.00000
    101     -11.8798      1.00000
    102     -11.8747      1.00000
    103     -11.8100      1.00000
    104     -11.6324      1.00000
    105     -11.6221      1.00000
    106     -11.6017      1.00000
    107     -11.5903      1.00000
    108     -11.5794      1.00000
    109     -11.5750      1.00000
    110     -11.5687      1.00000
    111     -11.5461      1.00000
    112     -11.4805      1.00000
    113     -11.4546      1.00000
    114     -11.4223      1.00000
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    116     -11.3673      1.00000
    117     -11.3616      1.00000
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    120     -11.1109      1.00000
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    122     -11.0516      1.00000
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    124     -11.0217      1.00000
    125     -11.0049      1.00000
    126     -10.9918      1.00000
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    128     -10.9537      1.00000
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    130     -10.8622      1.00000
    131     -10.8546      1.00000
    132     -10.8216      1.00000
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    134     -10.6455      1.00000
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    136     -10.6217      1.00000
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    138     -10.6081      1.00000
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    140     -10.1557      1.00000
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    142     -10.1249      1.00000
    143     -10.0977      1.00000
    144     -10.0881      1.00000
    145     -10.0858      1.00000
    146     -10.0849      1.00000
    147     -10.0782      1.00000
    148     -10.0766      1.00000
    149     -10.0714      1.00000
    150     -10.0708      1.00000
    151     -10.0693      1.00000
    152     -10.0626      1.00000
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    168      -9.7996      1.00000
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    172      -9.6693      1.00000
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    230      -8.9120      1.00000
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    327      -5.5016      1.00000
    328      -5.4728      1.00000
    329      -5.4424      1.00000
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    333      -5.0840      1.00000
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    336      -5.0704      1.00000
    337      -5.0672      1.00000
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    340      -5.0425      1.00000
    341      -5.0385      1.00000
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    362      -4.7722      1.00000
    363      -4.7607      1.00000
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    365      -4.7395      1.00000
    366      -4.7306      1.00000
    367      -4.4654      1.00000
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    371      -4.4163      1.00000
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    374      -4.3689      1.00000
    375      -4.3154      1.00000
    376      -4.1578      1.00000
    377      -4.1442      1.00000
    378      -4.0999      0.50740
    379      -4.0858      0.49260
    380      -3.4277      0.00000
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    383      -0.7660      0.00000
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    394      -0.5425      0.00000
    395      -0.5414      0.00000
    396      -0.5063      0.00000
    397       0.0153      0.00000
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    399       0.1012      0.00000
    400       0.1383      0.00000
    401       0.1900      0.00000
    402       0.2037      0.00000
    403       0.2640      0.00000
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    405       0.3185      0.00000
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    410       0.3913      0.00000
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    416       0.5607      0.00000
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    418       0.5806      0.00000
    419       0.5833      0.00000
    420       0.8735      0.00000
    421       1.0419      0.00000
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    423       1.6184      0.00000
    424       1.9516      0.00000
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    426       1.9998      0.00000
    427       2.1117      0.00000
    428       2.1393      0.00000
    429       2.2140      0.00000
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    440       2.4997      0.00000
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    442       2.5191      0.00000
    443       2.5672      0.00000
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    445       2.5821      0.00000
    446       2.5952      0.00000
    447       2.6072      0.00000
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    450       2.8359      0.00000
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    454       2.8967      0.00000
    455       2.9370      0.00000
    456       2.9688      0.00000
    457       2.9777      0.00000
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    459       3.0219      0.00000
    460       3.0594      0.00000
    461       3.1786      0.00000
    462       3.2495      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
-14.477   0.000   0.000  -0.001   0.000 -14.582   0.000   0.000
  0.000 -14.199   0.007   0.000   0.005   0.000 -14.319   0.007
  0.000   0.007 -14.279   0.000   0.177   0.000   0.007 -14.394
 -0.001   0.000   0.000 -14.477   0.000  -0.001   0.000   0.000
  0.000   0.005   0.177   0.000 -14.483   0.000   0.005   0.167
-14.582   0.000   0.000  -0.001   0.000 -14.627   0.000   0.000
  0.000 -14.319   0.007   0.000   0.005   0.000 -14.377   0.007
  0.000   0.007 -14.394   0.000   0.167   0.000   0.007 -14.449
 -0.001   0.000   0.000 -14.582   0.000  -0.001   0.000   0.000
  0.000   0.005   0.167   0.000 -14.588   0.000   0.005   0.159
  0.000  -0.000  -0.007  -0.000   0.012   0.000  -0.000  -0.006
  0.000  -0.000  -0.009  -0.000   0.016   0.000  -0.000  -0.008
 -0.020   0.000  -0.000  -0.000  -0.000  -0.018   0.000  -0.000
 -0.000   0.000   0.000  -0.020   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.012   0.000  -0.020   0.000  -0.000   0.010
 -0.022   0.000  -0.000  -0.000  -0.000  -0.020   0.000  -0.000
 -0.000   0.000   0.000  -0.022   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.013   0.000  -0.023   0.000  -0.000   0.012
 pseudopotential strength for first ion, spin component:           2
-14.475   0.000  -0.000  -0.001   0.000 -14.581   0.000  -0.000
  0.000 -14.197   0.008   0.000   0.006   0.000 -14.317   0.008
 -0.000   0.008 -14.274   0.000   0.178  -0.000   0.008 -14.390
 -0.001   0.000   0.000 -14.475   0.000  -0.001   0.000   0.000
  0.000   0.006   0.178   0.000 -14.480   0.000   0.006   0.169
-14.581   0.000  -0.000  -0.001   0.000 -14.625   0.000  -0.000
  0.000 -14.317   0.008   0.000   0.006   0.000 -14.375   0.008
 -0.000   0.008 -14.390   0.000   0.169  -0.000   0.008 -14.445
 -0.001   0.000   0.000 -14.580   0.000  -0.001   0.000   0.000
  0.000   0.006   0.169   0.000 -14.585   0.000   0.005   0.160
  0.000  -0.000  -0.007  -0.000   0.012  -0.000  -0.000  -0.006
  0.000  -0.000  -0.010  -0.000   0.017  -0.000  -0.000  -0.009
 -0.020   0.000  -0.000  -0.000  -0.000  -0.018   0.000  -0.000
 -0.000   0.000   0.000  -0.020   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.012   0.000  -0.020   0.000  -0.000   0.010
 -0.022   0.000  -0.000  -0.000  -0.000  -0.020   0.000  -0.000
 -0.000   0.000   0.000  -0.022   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.013   0.000  -0.023   0.000  -0.000   0.012
 total augmentation occupancy for first ion, spin component:           1
  2.636   0.002   0.004   0.007   0.003  -0.624  -0.002  -0.004  -0.008  -0.002   0.001  -0.000  -0.222  -0.001   0.001   0.022
  0.002   3.832   1.721   0.004   0.963  -0.002  -1.756  -1.645  -0.003  -0.918  -0.023   0.010  -0.003  -0.005   0.004   0.001
  0.004   1.721   7.278   0.000   2.500  -0.004  -1.645  -5.097  -0.000  -2.302  -0.611   0.149  -0.007   0.003   0.023   0.001
  0.007   0.004   0.000   2.644  -0.000  -0.008  -0.003  -0.000  -0.632   0.000  -0.001   0.000  -0.001  -0.230  -0.000   0.001
  0.003   0.963   2.500  -0.000   4.401  -0.002  -0.918  -2.302   0.000  -2.447   1.052  -0.255  -0.005   0.002  -0.057   0.001
 -0.624  -0.002  -0.004  -0.008  -0.002   0.616   0.002   0.004   0.010   0.002  -0.001   0.000   0.229   0.002  -0.001  -0.037
 -0.002  -1.756  -1.645  -0.003  -0.918   0.002   1.681   1.571   0.003   0.874   0.024  -0.010   0.003   0.004  -0.003  -0.001
 -0.004  -1.645  -5.097  -0.000  -2.302   0.004   1.571   4.915   0.000   2.115   0.581  -0.179   0.006  -0.003  -0.036  -0.001
 -0.008  -0.003  -0.000  -0.632   0.000   0.010   0.003   0.000   0.623  -0.000   0.001  -0.000   0.001   0.237   0.000  -0.001
 -0.002  -0.918  -2.302   0.000  -2.447   0.002   0.874   2.115  -0.000   2.481  -1.000   0.307   0.005  -0.002   0.078  -0.001
  0.001  -0.023  -0.611  -0.001   1.052  -0.001   0.024   0.581   0.001  -1.000   2.488  -0.686  -0.001  -0.000   0.217   0.000
 -0.000   0.010   0.149   0.000  -0.255   0.000  -0.010  -0.179  -0.000   0.307  -0.686   0.222   0.000   0.000  -0.045  -0.000
 -0.222  -0.003  -0.007  -0.001  -0.005   0.229   0.003   0.006   0.001   0.005  -0.001   0.000   0.466   0.003  -0.000  -0.109
 -0.001  -0.005   0.003  -0.230   0.002   0.002   0.004  -0.003   0.237  -0.002  -0.000   0.000   0.003   0.466   0.000  -0.001
  0.001   0.004   0.023  -0.000  -0.057  -0.001  -0.003  -0.036   0.000   0.078   0.217  -0.045  -0.000   0.000   0.097   0.000
  0.022   0.001   0.001   0.001   0.001  -0.037  -0.001  -0.001  -0.001  -0.001   0.000  -0.000  -0.109  -0.001   0.000   0.029
  0.001   0.001  -0.001   0.023  -0.000  -0.001  -0.001   0.001  -0.039   0.000   0.000  -0.000  -0.001  -0.109  -0.000   0.000
 -0.000   0.000   0.001   0.000  -0.000   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  -0.000  -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   0.008   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   0.043   0.001   0.024   0.001  -0.014  -0.035  -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  -0.012   0.001  -0.000   0.001  -0.000   0.000  -0.000
 -0.000   0.000   0.001   0.000   0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -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  -0.035  -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  -0.012  -0.000   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   0.001  -0.000  -0.000  -0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.440   0.382   9.874  10.695
  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  10.695
  5        0.440   0.382   9.874  10.695
  6        0.441   0.383   9.874  10.698
  7        0.413   0.443   9.854  10.711
  8        0.452   0.395   9.851  10.698
  9        0.441   0.383   9.874  10.698
 10        0.440   0.382   9.874  10.695
 11        0.440   0.382   9.875  10.697
 12        0.440   0.382   9.875  10.697
 13        0.637   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.637   0.049   0.000   0.686
 16        0.637   0.049   0.000   0.686
 17        0.637   0.049   0.000   0.686
 18        0.637   0.049   0.000   0.686
 19        0.637   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.636   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.686
 23        0.636   0.049   0.000   0.685
 24        0.637   0.049   0.000   0.686
 25        0.637   0.049   0.000   0.686
 26        0.637   0.049   0.000   0.686
 27        0.637   0.049   0.000   0.686
 28        0.637   0.049   0.000   0.686
 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        0.615   0.044   0.000   0.659
 38        0.639   0.044   0.000   0.683
 39        0.640   0.043   0.000   0.684
 40        0.640   0.044   0.000   0.684
 41        0.862   1.693   0.000   2.555
 42        0.862   1.693   0.000   2.555
 43        0.862   1.692   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   2.555
 48        0.862   1.693   0.000   2.555
 49        0.862   1.692   0.000   2.554
 50        0.862   1.693   0.000   2.555
 51        0.863   1.699   0.000   2.562
 52        0.863   1.700   0.000   2.563
 53        0.862   1.693   0.000   2.555
 54        0.862   1.693   0.000   2.555
 55        0.863   1.699   0.000   2.562
 56        0.863   1.700   0.000   2.563
 57        0.862   1.693   0.000   2.555
 58        0.862   1.693   0.000   2.555
 59        0.862   1.693   0.000   2.555
 60        0.862   1.693   0.000   2.555
 61        0.862   1.693   0.000   2.555
 62        0.862   1.692   0.000   2.554
 63        0.862   1.693   0.000   2.555
 64        0.862   1.693   0.000   2.555
 65        0.866   1.781   0.000   2.648
 66        0.866   1.781   0.000   2.647
 67        0.866   1.780   0.000   2.646
 68        0.866   1.781   0.000   2.647
 69        0.866   1.781   0.000   2.647
 70        0.866   1.780   0.000   2.646
 71        0.866   1.781   0.000   2.647
 72        0.866   1.781   0.000   2.648
 73        0.866   1.780   0.000   2.646
 74        0.866   1.781   0.000   2.647
 75        0.866   1.775   0.000   2.641
 76        0.866   1.776   0.000   2.642
 77        0.866   1.781   0.000   2.647
 78        0.866   1.781   0.000   2.648
 79        0.866   1.775   0.000   2.641
 80        0.866   1.776   0.000   2.642
 81        0.866   1.781   0.000   2.648
 82        0.866   1.781   0.000   2.647
 83        0.866   1.782   0.000   2.648
 84        0.866   1.781   0.000   2.648
 85        0.866   1.781   0.000   2.647
 86        0.866   1.780   0.000   2.646
 87        0.866   1.781   0.000   2.648
 88        0.866   1.782   0.000   2.648
 89        0.876   1.760   0.000   2.636
 90        0.876   1.760   0.000   2.637
 91        0.876   1.760   0.000   2.637
 92        0.876   1.760   0.000   2.637
 93        0.876   1.760   0.000   2.637
 94        0.876   1.760   0.000   2.637
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.876   1.759   0.000   2.635
 98        0.876   1.760   0.000   2.636
 99        0.876   1.759   0.000   2.635
100        0.876   1.760   0.000   2.636
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.637
103        0.876   1.760   0.000   2.636
104        0.877   1.760   0.000   2.636
105        0.876   1.760   0.000   2.637
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.637
108        0.876   1.760   0.000   2.636
109        0.876   1.760   0.000   2.636
110        0.876   1.759   0.000   2.636
111        0.876   1.760   0.000   2.636
112        0.876   1.760   0.000   2.637
113        0.844   1.792   0.000   2.636
114        1.572   3.560   0.000   5.132
115        1.572   3.560   0.000   5.132
116        1.572   3.559   0.000   5.131
117        1.572   3.559   0.000   5.131
118        1.572   3.559   0.000   5.131
119        1.572   3.559   0.000   5.131
120        1.572   3.560   0.000   5.132
121        1.572   3.560   0.000   5.132
122        1.572   3.560   0.000   5.132
123        1.572   3.561   0.000   5.132
124        1.575   3.558   0.000   5.132
125        1.575   3.547   0.000   5.122
126        1.572   3.560   0.000   5.132
127        1.572   3.560   0.000   5.132
128        1.575   3.559   0.000   5.134
129        1.575   3.547   0.000   5.122
130        1.572   3.560   0.000   5.132
131        1.572   3.560   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   3.560   0.000   5.131
135        1.572   3.561   0.000   5.132
136        1.572   3.561   0.000   5.132
137        1.572   3.561   0.000   5.132
138        1.572   3.560   0.000   5.132
139        1.572   3.561   0.000   5.132
140        1.572   3.560   0.000   5.132
141        1.572   3.560   0.000   5.132
142        1.572   3.560   0.000   5.131
143        1.572   3.561   0.000   5.132
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.575   3.558   0.000   5.132
147        1.575   3.547   0.000   5.122
148        1.572   3.560   0.000   5.132
149        1.572   3.560   0.000   5.132
150        1.572   3.561   0.000   5.132
151        1.572   3.561   0.000   5.132
152        1.572   3.559   0.000   5.131
153        1.572   3.559   0.000   5.131
154        1.575   3.558   0.000   5.133
155        1.575   3.547   0.000   5.122
156        1.572   3.559   0.000   5.131
157        1.572   3.559   0.000   5.131
158        1.572   3.561   0.000   5.132
159        1.572   3.561   0.000   5.132
160        1.572   3.560   0.000   5.132
161        1.572   3.560   0.000   5.132
162        1.605   3.106   0.000   4.711
------------------------------------------------
tot      163.520 307.341 118.446 589.308
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.003   0.002
  2       -0.000  -0.000   0.003   0.002
  3       -0.000  -0.000   0.003   0.002
  4       -0.000  -0.000   0.002   0.002
  5       -0.000  -0.000   0.003   0.002
  6       -0.000  -0.000   0.003   0.002
  7       -0.010  -0.010   0.054   0.034
  8       -0.004  -0.003   0.044   0.037
  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        0.010   0.007   0.000   0.017
 38        0.000   0.001   0.000   0.001
 39        0.001   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 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       -0.000  -0.000   0.000  -0.000
 49       -0.000   0.000   0.000   0.000
 50       -0.000   0.000   0.000   0.000
 51       -0.001  -0.000   0.000  -0.001
 52       -0.001  -0.001   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.001  -0.000   0.000  -0.001
 56       -0.001  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 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   0.001   0.000   0.001
 72        0.000   0.001   0.000   0.001
 73        0.000   0.002   0.000   0.002
 74        0.000   0.001   0.000   0.001
 75        0.001   0.009   0.000   0.010
 76        0.001   0.009   0.000   0.010
 77        0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.001   0.009   0.000   0.010
 80        0.001   0.009   0.000   0.010
 81        0.000   0.001   0.000   0.001
 82        0.000   0.001   0.000   0.001
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.001   0.000   0.001
 86        0.000   0.002   0.000   0.002
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000   0.000   0.000   0.000
 97       -0.000   0.001   0.000   0.001
 98       -0.000   0.000   0.000   0.000
 99       -0.000   0.001   0.000   0.001
100       -0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000   0.000   0.000   0.000
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.005   0.052   0.000   0.057
114        0.000   0.003   0.000   0.003
115        0.000   0.003   0.000   0.003
116        0.000   0.004   0.000   0.004
117        0.000   0.004   0.000   0.005
118        0.000   0.004   0.000   0.004
119        0.000   0.004   0.000   0.004
120        0.000   0.002   0.000   0.002
121        0.000   0.002   0.000   0.002
122        0.000   0.002   0.000   0.002
123        0.000   0.002   0.000   0.002
124        0.000   0.021   0.000   0.021
125        0.001   0.042   0.000   0.043
126        0.000   0.003   0.000   0.003
127        0.000   0.003   0.000   0.003
128        0.000   0.021   0.000   0.021
129        0.001   0.042   0.000   0.043
130        0.000   0.003   0.000   0.003
131        0.000   0.003   0.000   0.003
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   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
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   0.002   0.000   0.002
143        0.000   0.002   0.000   0.002
144        0.000   0.003   0.000   0.003
145        0.000   0.003   0.000   0.003
146        0.000   0.021   0.000   0.021
147        0.001   0.042   0.000   0.043
148        0.000   0.003   0.000   0.003
149        0.000   0.003   0.000   0.003
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.004   0.000   0.004
153        0.000   0.004   0.000   0.005
154        0.000   0.021   0.000   0.021
155        0.001   0.042   0.000   0.043
156        0.000   0.004   0.000   0.004
157        0.000   0.004   0.000   0.004
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.002   0.000   0.002
161        0.000   0.002   0.000   0.002
162        0.013   1.041   0.000   1.054
------------------------------------------------
tot        0.021   1.486   0.120   1.626
 
    FORLOC:  cpu time    0.1271: real time    0.1273
    FORNL :  cpu time    4.5318: real time    4.5352
    STRESS:  cpu time    6.1136: real time    6.1155
    FORCOR:  cpu time    0.6138: real time    0.6146
    OFIELD:  cpu time    0.0012: real time    0.0015

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

         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)   -9.34636

 E6    (eV) :    -6.4540
 E8    (eV) :    -2.8924
 % E8        : 30.95
    FORVDW:  cpu time    1.3008: real time    1.5336

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   678.75457   678.75457   678.75457
  Ewald   11036.45468  9936.97675 10338.55806  -136.62749    89.85779  -705.17900
  Hartree 26830.55619 25714.05054 26216.42713   -34.49469    69.84652  -675.73313
  E(xc)   -3519.01104 -3518.60710 -3519.26034    -0.44743     0.05318     0.03828
  Local  -45983.76409-43774.32100-44671.76771   176.12281  -161.95454  1376.28874
  n-local -1908.63713 -1910.07811 -1908.93002     1.05864    -0.70312    -1.37631
  augment   769.48175   771.56623   768.89137    -1.75692     0.36424     0.67758
  Kinetic 12100.82871 12106.73006 12101.91437    -4.30055     2.60285     5.55708
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.57144    -5.48916    -5.51428     0.06066    -0.03515     0.03023
  -------------------------------------------------------------------------------------
  Total      -0.90779    -0.41722    -0.92683    -0.38497     0.03178     0.30347
  in kB      -0.30395    -0.13969    -0.31032    -0.12890     0.01064     0.10161
  external pressure =       -0.25 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
 -----------------------------------------------------------------------------------------------
   0.896E+03 -.993E+01 0.174E+01   -.890E+03 0.989E+01 -.175E+01   -.570E+01 0.327E-01 0.119E-01
   -.911E+03 -.323E+00 0.189E+01   0.906E+03 0.347E+00 -.190E+01   0.565E+01 -.264E-01 0.912E-02
   0.229E+01 0.527E+03 -.765E+03   -.234E+01 -.523E+03 0.761E+03   0.515E-01 -.331E+01 0.459E+01
   0.110E+02 -.537E+03 0.683E+03   -.110E+02 0.534E+03 -.679E+03   0.221E-01 0.330E+01 -.465E+01
   0.450E+03 -.268E+03 -.728E+03   -.447E+03 0.266E+03 0.723E+03   -.287E+01 0.167E+01 0.463E+01
   -.457E+03 0.262E+03 0.744E+03   0.454E+03 -.260E+03 -.739E+03   0.282E+01 -.165E+01 -.460E+01
   0.286E+03 -.611E+03 0.439E+02   -.287E+03 0.613E+03 -.439E+02   0.158E+01 -.261E+01 -.274E-01
   -.439E+03 0.735E+03 0.995E+01   0.438E+03 -.732E+03 -.996E+01   0.143E+01 -.248E+01 0.399E-02
   0.473E+03 0.799E+03 0.512E+01   -.470E+03 -.794E+03 -.511E+01   -.277E+01 -.494E+01 -.754E-02
   -.401E+03 -.774E+03 0.165E+02   0.398E+03 0.769E+03 -.165E+02   0.286E+01 0.493E+01 -.184E-01
   0.456E+03 0.255E+03 0.737E+03   -.453E+03 -.254E+03 -.732E+03   -.285E+01 -.163E+01 -.464E+01
   -.448E+03 -.266E+03 -.739E+03   0.445E+03 0.265E+03 0.735E+03   0.284E+01 0.165E+01 0.464E+01
   0.723E+02 -.330E+02 -.326E+02   -.776E+02 0.339E+02 0.355E+02   0.520E+01 -.875E+00 -.288E+01
   -.736E+02 0.323E+02 0.337E+02   0.788E+02 -.331E+02 -.365E+02   -.520E+01 0.884E+00 0.287E+01
   -.730E+02 -.428E+02 -.189E+02   0.782E+02 0.458E+02 0.188E+02   -.519E+01 -.303E+01 0.126E+00
   0.742E+02 0.438E+02 0.197E+02   -.795E+02 -.468E+02 -.196E+02   0.521E+01 0.298E+01 -.124E+00
   -.865E+01 -.565E+01 0.860E+02   0.105E+02 0.674E+01 -.916E+02   -.182E+01 -.108E+01 0.562E+01
   0.838E+01 0.590E+01 -.879E+02   -.102E+02 -.695E+01 0.936E+02   0.185E+01 0.104E+01 -.562E+01
   0.924E+01 0.798E+02 -.339E+02   -.111E+02 -.848E+02 0.368E+02   0.184E+01 0.495E+01 -.287E+01
   -.325E+01 -.781E+02 0.298E+02   0.510E+01 0.831E+02 -.327E+02   -.185E+01 -.494E+01 0.288E+01
   0.619E+02 -.467E+02 -.277E+02   -.653E+02 0.507E+02 0.306E+02   0.337E+01 -.404E+01 -.292E+01
   -.664E+02 0.498E+02 0.330E+02   0.698E+02 -.538E+02 -.359E+02   -.337E+01 0.408E+01 0.285E+01
   0.670E+02 -.437E+02 -.192E+02   -.722E+02 0.467E+02 0.191E+02   0.524E+01 -.296E+01 0.125E+00
   -.745E+02 0.450E+02 0.198E+02   0.797E+02 -.480E+02 -.197E+02   -.519E+01 0.303E+01 -.123E+00
   -.633E+02 -.477E+02 -.325E+02   0.667E+02 0.518E+02 0.354E+02   -.337E+01 -.407E+01 -.287E+01
   0.658E+02 0.483E+02 0.329E+02   -.692E+02 -.524E+02 -.358E+02   0.337E+01 0.407E+01 0.287E+01
   -.962E+01 0.809E+02 -.336E+02   0.115E+02 -.859E+02 0.365E+02   -.185E+01 0.496E+01 -.285E+01
   0.126E+01 -.751E+02 0.213E+02   -.300E+01 0.800E+02 -.242E+02   0.176E+01 -.496E+01 0.290E+01
   -.271E+00 0.981E+01 0.864E+02   0.274E+00 -.119E+02 -.920E+02   -.232E-02 0.212E+01 0.562E+01
   0.326E+00 -.103E+02 -.857E+02   -.330E+00 0.124E+02 0.913E+02   0.390E-02 -.212E+01 -.563E+01
   -.735E+02 -.325E+02 -.332E+02   0.787E+02 0.333E+02 0.361E+02   -.521E+01 -.880E+00 -.287E+01
   0.730E+02 0.317E+02 0.331E+02   -.783E+02 -.326E+02 -.360E+02   0.521E+01 0.887E+00 0.287E+01
   -.753E+00 0.861E+02 -.191E+02   0.785E+00 -.921E+02 0.189E+02   -.357E-01 0.601E+01 0.124E+00
   0.488E+01 -.740E+02 0.261E+02   -.482E+01 0.801E+02 -.261E+02   -.611E-01 -.601E+01 -.937E-01
   0.864E+01 -.619E+01 0.849E+02   -.105E+02 0.725E+01 -.905E+02   0.183E+01 -.106E+01 0.563E+01
   -.788E+01 0.576E+01 -.875E+02   0.973E+01 -.683E+01 0.932E+02   -.184E+01 0.106E+01 -.562E+01
   0.114E+02 -.678E+02 0.182E+02   -.758E+01 0.693E+02 -.213E+02   -.381E+01 -.147E+01 0.310E+01
   0.383E+02 -.990E+01 0.243E+02   -.414E+02 0.612E+01 -.269E+02   0.310E+01 0.379E+01 0.263E+01
   0.363E+02 -.884E+02 0.355E+01   -.393E+02 0.929E+02 -.238E+01   0.298E+01 -.450E+01 -.117E+01
   0.118E+01 -.190E+02 -.306E+02   0.981E+00 0.168E+02 0.352E+02   -.216E+01 0.219E+01 -.465E+01
   -.307E+01 -.275E+02 0.216E+03   0.307E+01 0.261E+02 -.222E+03   0.378E-02 0.136E+01 0.537E+01
   -.232E+01 0.248E+02 -.215E+03   0.232E+01 -.234E+02 0.220E+03   -.395E-02 -.139E+01 -.537E+01
   -.541E+01 0.191E+03 -.949E+02   0.539E+01 -.196E+03 0.954E+02   0.195E-01 0.554E+01 -.489E+00
   -.361E+00 -.190E+03 0.971E+02   0.368E+00 0.195E+03 -.976E+02   -.625E-02 -.552E+01 0.494E+00
   0.191E+03 -.844E+02 -.636E+02   -.194E+03 0.879E+02 0.661E+02   0.360E+01 -.346E+01 -.245E+01
   -.192E+03 0.884E+02 0.394E+02   0.196E+03 -.919E+02 -.419E+02   -.359E+01 0.344E+01 0.245E+01
   -.190E+03 -.856E+02 -.671E+02   0.193E+03 0.891E+02 0.695E+02   -.358E+01 -.346E+01 -.245E+01
   0.198E+03 0.874E+02 0.456E+02   -.201E+03 -.908E+02 -.481E+02   0.360E+01 0.344E+01 0.243E+01
   0.199E+02 0.205E+03 -.539E+02   -.187E+02 -.210E+03 0.564E+02   -.119E+01 0.484E+01 -.247E+01
   -.248E+02 -.203E+03 0.572E+02   0.236E+02 0.208E+03 -.597E+02   0.119E+01 -.483E+01 0.244E+01
   -.192E+03 -.796E+02 -.943E+02   0.196E+03 0.823E+02 0.948E+02   -.446E+01 -.267E+01 -.467E+00
   0.154E+03 0.135E+03 0.106E+03   -.158E+03 -.137E+03 -.106E+03   0.452E+01 0.251E+01 0.475E+00
   -.159E+02 0.149E+02 0.217E+03   0.147E+02 -.142E+02 -.223E+03   0.121E+01 -.695E+00 0.537E+01
   0.359E+02 -.593E+01 -.217E+03   -.347E+02 0.525E+01 0.223E+03   -.118E+01 0.679E+00 -.537E+01
   0.458E+01 0.333E+02 0.226E+03   -.350E+01 -.326E+02 -.231E+03   -.108E+01 -.721E+00 0.506E+01
   -.492E+02 0.190E+02 -.224E+03   0.481E+02 -.195E+02 0.229E+03   0.114E+01 0.557E+00 -.503E+01
   -.170E+03 -.124E+03 -.568E+02   0.175E+03 0.125E+03 0.592E+02   -.478E+01 -.140E+01 -.244E+01
   0.167E+03 0.123E+03 0.617E+02   -.172E+03 -.124E+03 -.641E+02   0.478E+01 0.137E+01 0.245E+01
   0.168E+03 -.124E+03 -.592E+02   -.173E+03 0.125E+03 0.616E+02   0.475E+01 -.138E+01 -.242E+01
   -.167E+03 0.121E+03 0.590E+02   0.171E+03 -.123E+03 -.614E+02   -.475E+01 0.137E+01 0.242E+01
   0.171E+03 -.955E+02 -.947E+02   -.176E+03 0.982E+02 0.952E+02   0.480E+01 -.276E+01 -.494E+00
   -.155E+03 0.109E+03 0.102E+03   0.160E+03 -.112E+03 -.102E+03   -.480E+01 0.275E+01 0.493E+00
   -.209E+02 0.204E+03 -.595E+02   0.197E+02 -.209E+03 0.619E+02   0.118E+01 0.480E+01 -.242E+01
   0.250E+02 -.205E+03 0.571E+02   -.238E+02 0.210E+03 -.596E+02   -.118E+01 -.480E+01 0.242E+01
   -.248E+01 -.860E+02 0.490E+02   0.248E+01 0.861E+02 -.495E+02   0.373E-02 -.453E-01 0.458E+00
   -.114E+01 0.840E+02 -.473E+02   0.113E+01 -.841E+02 0.477E+02   0.645E-02 0.382E-01 -.459E+00
   -.687E+01 0.143E+02 -.944E+02   0.683E+01 -.148E+02 0.946E+02   0.439E-01 0.445E+00 -.192E+00
   0.742E+00 -.649E+01 0.979E+02   -.723E+00 0.691E+01 -.981E+02   -.140E-01 -.428E+00 0.198E+00
   0.856E+02 0.354E+02 0.241E+02   -.860E+02 -.352E+02 -.240E+02   0.411E+00 -.191E+00 -.153E+00
   -.930E+02 -.249E+02 -.426E+02   0.934E+02 0.247E+02 0.425E+02   -.403E+00 0.180E+00 0.149E+00
   -.864E+02 0.326E+02 0.202E+02   0.868E+02 -.324E+02 -.200E+02   -.395E+00 -.196E+00 -.131E+00
   0.961E+02 -.290E+02 -.345E+02   -.965E+02 0.288E+02 0.344E+02   0.402E+00 0.184E+00 0.131E+00
   0.697E+02 0.585E+02 0.302E+02   -.697E+02 -.589E+02 -.301E+02   0.501E-01 0.448E+00 -.181E+00
   -.778E+02 -.513E+02 -.303E+02   0.778E+02 0.517E+02 0.301E+02   -.482E-01 -.446E+00 0.145E+00
   -.280E+02 -.129E+01 -.945E+02   0.283E+02 0.150E+01 0.947E+02   -.363E+00 -.219E+00 -.187E+00
   0.111E+02 0.350E+02 0.103E+03   -.115E+02 -.352E+02 -.104E+03   0.345E+00 0.207E+00 0.189E+00
   -.694E+02 0.425E+02 0.481E+02   0.694E+02 -.425E+02 -.486E+02   -.346E-01 0.127E-01 0.459E+00
   0.845E+02 -.357E+02 -.528E+02   -.846E+02 0.357E+02 0.532E+02   0.408E-01 -.251E-01 -.459E+00
   0.638E+02 0.516E+02 0.549E+02   -.638E+02 -.516E+02 -.553E+02   0.332E-01 0.119E-01 0.462E+00
   -.897E+02 -.217E+02 -.601E+02   0.898E+02 0.217E+02 0.605E+02   -.486E-01 -.105E-01 -.435E+00
   -.165E+02 -.941E+02 0.262E+02   0.168E+02 0.944E+02 -.260E+02   -.360E+00 -.255E+00 -.135E+00
   0.138E+02 0.927E+02 -.230E+02   -.142E+02 -.930E+02 0.229E+02   0.367E+00 0.247E+00 0.130E+00
   0.131E+02 -.936E+02 0.250E+02   -.134E+02 0.938E+02 -.249E+02   0.304E+00 -.239E+00 -.102E+00
   -.136E+02 0.920E+02 -.242E+02   0.139E+02 -.922E+02 0.241E+02   -.304E+00 0.238E+00 0.102E+00
   0.126E+02 -.662E+01 -.946E+02   -.130E+02 0.682E+01 0.947E+02   0.386E+00 -.207E+00 -.194E+00
   -.498E+01 0.249E+02 0.102E+03   0.536E+01 -.250E+02 -.102E+03   -.388E+00 0.195E+00 0.195E+00
   -.715E+02 0.563E+02 0.236E+02   0.716E+02 -.567E+02 -.235E+02   -.534E-01 0.381E+00 -.102E+00
   0.779E+02 -.548E+02 -.283E+02   -.779E+02 0.551E+02 0.282E+02   0.566E-01 -.379E+00 0.992E-01
   0.116E+03 -.109E+03 -.327E+02   -.118E+03 0.109E+03 0.340E+02   0.224E+01 -.329E+00 -.126E+01
   -.120E+03 0.107E+03 0.357E+02   0.122E+03 -.107E+03 -.370E+02   -.222E+01 0.335E+00 0.124E+01
   -.121E+03 -.695E+02 -.880E+02   0.123E+03 0.708E+02 0.879E+02   -.221E+01 -.130E+01 0.103E+00
   0.123E+03 0.792E+02 0.919E+02   -.126E+03 -.804E+02 -.918E+02   0.223E+01 0.127E+01 -.102E+00
   0.315E+02 0.186E+02 0.161E+03   -.306E+02 -.181E+02 -.163E+03   -.813E+00 -.494E+00 0.238E+01
   -.363E+02 -.124E+02 -.169E+03   0.354E+02 0.119E+02 0.171E+03   0.835E+00 0.466E+00 -.239E+01
   -.309E+02 0.157E+03 -.368E+02   0.300E+02 -.159E+03 0.380E+02   0.823E+00 0.209E+01 -.124E+01
   0.471E+02 -.150E+03 0.246E+02   -.463E+02 0.152E+03 -.259E+02   -.833E+00 -.210E+01 0.125E+01
   0.144E+03 -.459E+02 -.220E+02   -.145E+03 0.477E+02 0.234E+02   0.147E+01 -.183E+01 -.133E+01
   -.161E+03 0.619E+02 0.290E+02   0.162E+03 -.636E+02 -.303E+02   -.140E+01 0.177E+01 0.125E+01
   0.103E+03 -.695E+02 -.884E+02   -.105E+03 0.708E+02 0.883E+02   0.235E+01 -.132E+01 0.103E+00
   -.122E+03 0.836E+02 0.925E+02   0.124E+03 -.849E+02 -.924E+02   -.223E+01 0.129E+01 -.102E+00
   -.149E+03 -.508E+02 -.336E+02   0.150E+03 0.526E+02 0.348E+02   -.141E+01 -.178E+01 -.124E+01
   0.159E+03 0.546E+02 0.315E+02   -.160E+03 -.564E+02 -.327E+02   0.140E+01 0.177E+01 0.124E+01
   0.284E+02 0.162E+03 -.332E+02   -.275E+02 -.164E+03 0.345E+02   -.822E+00 0.209E+01 -.125E+01
   -.491E+02 -.139E+03 0.794E+01   0.483E+02 0.141E+03 -.922E+01   0.798E+00 -.213E+01 0.128E+01
   -.147E+01 -.390E+02 0.161E+03   0.148E+01 0.381E+02 -.163E+03   -.135E-01 0.959E+00 0.239E+01
   0.552E+00 0.378E+02 -.158E+03   -.569E+00 -.368E+02 0.161E+03   0.179E-01 -.955E+00 -.240E+01
   -.121E+03 -.108E+03 -.340E+02   0.123E+03 0.108E+03 0.352E+02   -.223E+01 -.323E+00 -.124E+01
   0.119E+03 0.106E+03 0.346E+02   -.121E+03 -.106E+03 -.358E+02   0.224E+01 0.331E+00 0.124E+01
   -.560E+01 0.142E+03 -.883E+02   0.559E+01 -.145E+03 0.881E+02   0.305E-02 0.257E+01 0.101E+00
   0.920E+01 -.108E+03 0.102E+03   -.916E+01 0.110E+03 -.102E+03   -.348E-01 -.263E+01 -.895E-01
   -.324E+02 0.162E+02 0.156E+03   0.316E+02 -.157E+02 -.159E+03   0.817E+00 -.493E+00 0.240E+01
   0.380E+02 -.150E+02 -.166E+03   -.372E+02 0.145E+02 0.168E+03   -.822E+00 0.492E+00 -.239E+01
   0.833E+02 -.184E+03 0.178E+02   -.833E+02 0.184E+03 -.177E+02   -.266E-01 0.287E+00 -.119E+00
   0.422E+03 -.521E+02 0.248E+03   -.464E+03 0.550E+02 -.240E+03   0.421E+02 -.287E+01 -.755E+01
   -.432E+03 0.472E+02 -.243E+03   0.474E+03 -.501E+02 0.236E+03   -.421E+02 0.287E+01 0.752E+01
   0.428E+03 -.212E+03 0.127E+03   -.471E+03 0.204E+03 -.127E+03   0.421E+02 0.802E+01 0.726E-01
   -.431E+03 0.211E+03 -.124E+03   0.473E+03 -.203E+03 0.124E+03   -.420E+02 -.801E+01 -.135E+00
   -.226E+03 0.334E+03 -.308E+03   0.222E+03 -.353E+03 0.346E+03   0.455E+01 0.188E+02 -.382E+02
   0.230E+03 -.336E+03 0.280E+03   -.225E+03 0.355E+03 -.318E+03   -.457E+01 -.189E+02 0.382E+02
   -.226E+03 0.165E+03 -.419E+03   0.222E+03 -.195E+03 0.450E+03   0.447E+01 0.298E+02 -.305E+02
   0.243E+03 -.162E+03 0.378E+03   -.239E+03 0.192E+03 -.408E+03   -.452E+01 -.297E+02 0.305E+02
   0.250E+03 0.110E+03 -.395E+03   -.274E+03 -.910E+02 0.426E+03   0.235E+02 -.188E+02 -.306E+02
   -.259E+03 -.110E+03 0.408E+03   0.282E+03 0.910E+02 -.438E+03   -.235E+02 0.189E+02 0.304E+02
   -.445E+02 -.426E+03 -.123E+03   0.142E+02 0.457E+03 0.123E+03   0.304E+02 -.318E+02 0.221E+00
   -.542E+02 0.516E+03 0.131E+03   0.822E+02 -.549E+03 -.132E+03   -.280E+02 0.330E+02 0.677E-01
   -.239E+03 -.344E+03 0.252E+03   0.263E+03 0.379E+03 -.245E+03   -.234E+02 -.351E+02 -.754E+01
   0.267E+03 0.357E+03 -.244E+03   -.291E+03 -.392E+03 0.237E+03   0.234E+02 0.351E+02 0.755E+01
   0.928E+02 -.308E+03 -.267E+03   -.111E+03 0.347E+03 0.257E+03   0.185E+02 -.387E+02 0.100E+02
   -.195E+03 0.422E+03 0.247E+03   0.214E+03 -.461E+03 -.240E+03   -.190E+02 0.382E+02 -.726E+01
   0.399E+03 0.289E+02 -.284E+03   -.413E+03 -.155E+02 0.322E+03   0.141E+02 -.134E+02 -.382E+02
   -.403E+03 -.304E+02 0.293E+03   0.417E+03 0.169E+02 -.332E+03   -.141E+02 0.135E+02 0.382E+02
   0.301E+02 0.274E+03 0.407E+03   -.581E+02 -.285E+03 -.438E+03   0.281E+02 0.109E+02 0.305E+02
   -.279E+02 -.279E+03 -.408E+03   0.559E+02 0.290E+03 0.439E+03   -.281E+02 -.109E+02 -.305E+02
   -.366E+03 -.243E+03 0.141E+03   0.380E+03 0.283E+03 -.141E+03   -.141E+02 -.405E+02 0.530E-01
   0.405E+03 0.268E+03 -.124E+03   -.419E+03 -.308E+03 0.125E+03   0.140E+02 0.405E+02 -.135E+00
   0.174E+03 0.356E+03 0.289E+03   -.193E+03 -.361E+03 -.327E+03   0.186E+02 0.544E+01 0.382E+02
   -.170E+03 -.360E+03 -.293E+03   0.189E+03 0.365E+03 0.332E+03   -.186E+02 -.542E+01 -.382E+02
   0.416E+03 0.206E+03 -.124E+03   -.458E+03 -.197E+03 0.124E+03   0.422E+02 -.804E+01 -.107E+00
   -.430E+03 -.209E+03 0.127E+03   0.472E+03 0.201E+03 -.127E+03   -.420E+02 0.816E+01 0.134E+00
   0.423E+03 0.426E+02 -.245E+03   -.465E+03 -.454E+02 0.237E+03   0.421E+02 0.273E+01 0.755E+01
   -.432E+03 -.474E+02 0.245E+03   0.474E+03 0.500E+02 -.238E+03   -.421E+02 -.267E+01 -.755E+01
   -.228E+03 -.163E+03 0.362E+03   0.223E+03 0.193E+03 -.393E+03   0.462E+01 -.297E+02 0.306E+02
   0.227E+03 0.165E+03 -.416E+03   -.222E+03 -.195E+03 0.446E+03   -.458E+01 0.297E+02 -.304E+02
   -.226E+03 -.337E+03 0.272E+03   0.222E+03 0.356E+03 -.311E+03   0.457E+01 -.189E+02 0.382E+02
   0.231E+03 0.336E+03 -.306E+03   -.226E+03 -.355E+03 0.344E+03   -.462E+01 0.190E+02 -.382E+02
   0.202E+03 -.284E+03 0.278E+03   -.226E+03 0.320E+03 -.268E+03   0.242E+02 -.353E+02 -.989E+01
   -.283E+03 0.384E+03 -.242E+03   0.307E+03 -.419E+03 0.235E+03   -.236E+02 0.356E+02 0.733E+01
   0.238E+02 -.282E+03 -.402E+03   -.519E+02 0.293E+03 0.433E+03   0.280E+02 -.110E+02 -.305E+02
   -.308E+02 0.279E+03 0.411E+03   0.589E+02 -.290E+03 -.442E+03   -.280E+02 0.110E+02 0.305E+02
   -.251E+03 0.110E+03 -.407E+03   0.275E+03 -.912E+02 0.437E+03   -.235E+02 -.188E+02 -.305E+02
   0.258E+03 -.113E+03 0.407E+03   -.282E+03 0.937E+02 -.437E+03   0.235E+02 0.189E+02 0.305E+02
   0.172E+03 -.360E+03 -.292E+03   -.191E+03 0.365E+03 0.330E+03   0.187E+02 -.551E+01 -.382E+02
   -.175E+03 0.359E+03 0.294E+03   0.193E+03 -.364E+03 -.332E+03   -.186E+02 0.551E+01 0.381E+02
   0.357E+03 -.159E+03 0.158E+03   -.369E+03 0.201E+03 -.158E+03   0.122E+02 -.423E+02 -.262E+00
   -.421E+03 0.292E+03 -.122E+03   0.436E+03 -.333E+03 0.122E+03   -.146E+02 0.408E+02 -.980E-01
   0.411E+02 0.488E+03 0.130E+03   -.691E+02 -.521E+03 -.130E+03   0.280E+02 0.323E+02 0.179E+00
   -.172E+02 -.478E+03 -.122E+03   0.452E+02 0.511E+03 0.122E+03   -.280E+02 -.325E+02 -.791E-01
   -.397E+03 0.282E+02 -.290E+03   0.411E+03 -.148E+02 0.328E+03   -.140E+02 -.134E+02 -.382E+02
   0.400E+03 -.323E+02 0.290E+03   -.414E+03 0.189E+02 -.329E+03   0.140E+02 0.134E+02 0.382E+02
   0.181E+03 0.400E+03 0.246E+03   -.200E+03 -.438E+03 -.239E+03   0.186E+02 0.379E+02 -.751E+01
   -.141E+03 -.384E+03 -.247E+03   0.160E+03 0.422E+03 0.239E+03   -.186E+02 -.379E+02 0.755E+01
   0.257E+03 -.568E+03 0.474E+02   -.265E+03 0.584E+03 -.487E+02   0.720E+01 -.157E+02 0.128E+01
 -----------------------------------------------------------------------------------------------
   -.110E+02 0.213E+02 -.941E+00   0.102E-11 -.114E-12 -.917E-12   0.110E+02 -.213E+02 0.938E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     27.08358     10.91287      7.72360        -0.003195     -0.001285      0.000226
     10.73749     10.91103      7.72357         0.001243     -0.001762      0.000506
     18.92097     15.63711      1.04168         0.001293     -0.000318     -0.000555
     18.92029      6.20019     14.38832         0.001424      0.000437     -0.003092
     23.00029      8.55558      1.05548        -0.001587     -0.000476      0.003009
     14.82780     13.27278     14.40282         0.000747     -0.002182     -0.000842
     22.82611      4.14674      7.72198        -0.023707      0.039787      0.000967
     14.75746     18.12141      7.72193        -0.004863      0.007963      0.000338
     23.01121     17.99828      7.72056         0.001222     -0.000139     -0.000668
     14.83692      3.84291      7.72070         0.002771      0.001988      0.000006
     23.00231     13.27958     14.39598        -0.000011     -0.000689     -0.000858
     14.82836      8.56036      1.04815         0.000802      0.000001      0.000555
      7.30324      9.94363      3.59517         0.000298     -0.007016      0.002306
     30.52710     11.89649     11.84925        -0.000035      0.005734     -0.002001
     11.60779      6.70196      8.17760        -0.002312     -0.002422     -0.006344
     26.22194     15.13938      7.26667         0.003049      0.001168      0.007484
      6.64975      3.83933      0.08114         0.004732      0.001688      0.005134
     31.18010     18.00123     15.36312        -0.005960     -0.005208     -0.004695
     12.26378      1.35223      3.59496        -0.004938      0.003104      0.001827
     25.56810     20.48794     11.84843         0.007840     -0.004552     -0.003313
      4.50123      5.06698      3.60868         0.005339      0.002975      0.002753
     33.33905     16.74248     11.85524        -0.005967     -0.006235     -0.005570
      7.29888      6.68150      8.17750        -0.000380     -0.001013     -0.006834
     30.52873     15.11950      7.26628         0.003147      0.000507      0.008269
     14.41786      5.08155      3.59424        -0.005261      0.003006      0.002496
     23.41242     16.75935     11.85000         0.005414     -0.002706     -0.002324
      6.66000      1.34035      3.58858         0.004063      0.004268      0.006613
     31.20110     20.47945     11.83974         0.009527      0.000847      0.001613
      9.45707      8.70204      0.07842         0.000121     -0.006275      0.002070
     28.37333     13.13876     15.36578         0.000318      0.006166     -0.002113
     11.60996      9.94493      3.59410         0.000158     -0.006211      0.002037
     26.22038     11.89570     11.84984         0.000108      0.006038     -0.002518
      9.47122      2.96270      8.17825        -0.004302     -0.001280     -0.007427
     28.39565     18.85965      7.26259         0.003637     -0.001395      0.000832
     12.26485      3.83851      0.07836        -0.005482      0.002756      0.002232
     25.56531     18.00226     15.36560         0.005399     -0.002670     -0.002447
     20.43407      5.31834      8.86073        -0.011136      0.022042     -0.005098
     18.98861      4.26331      9.01429        -0.000570      0.005691     -0.011293
     19.00869      5.89991      9.76612        -0.013169     -0.001639      0.000182
     20.02546      4.58018     10.44617         0.000077      0.004191     -0.007517
      9.45753     10.42218      5.17449         0.000720     -0.004329      0.001832
     28.37444     11.41383     10.27050         0.000669      0.001180     -0.000745
      9.45050      8.34320      8.10412        -0.001134     -0.001525     -0.003121
     28.36884     13.48112      7.34059         0.000928     -0.002081      0.004614
      7.66702      1.52973      1.07734         0.004345     -0.000408      0.002127
     30.17255     20.30708     14.34993        -0.001116     -0.001211     -0.002954
     11.25368      1.52888      1.08340        -0.001726     -0.001226      0.001087
     26.58071     20.30788     14.35929         0.004748     -0.002245     -0.001236
      5.15729      5.86474      1.09314         0.002723      0.000511      0.002130
     32.67194     15.96540     14.36663        -0.002886     -0.004414     -0.000828
      6.94954      3.99892      8.10236        -0.002819      0.000230     -0.004866
     30.89269     17.82028      7.34149         0.002073     -0.000751      0.003203
     13.75838      2.97498      5.17357        -0.001472     -0.001314      0.001641
     24.07617     18.86190     10.26951         0.003735     -0.003219     -0.002622
      5.16159      2.96869      5.18389         0.002917      0.002332      0.003857
     32.68059     18.85382     10.26090         0.000737     -0.002936     -0.001128
      6.95268      8.97610      1.08417         0.000406     -0.004445      0.000783
     30.87901     12.86001     14.36066         0.000432      0.001351     -0.000697
     11.96170      8.97918      1.08339         0.000590     -0.002614      0.000851
     25.86882     12.86259     14.36014         0.000474      0.003435     -0.001363
     11.97002      4.01385      8.10373         0.000237     -0.002292     -0.004072
     25.88037     17.82909      7.34077         0.002594      0.001186      0.003835
     13.75627      5.86933      1.08393        -0.003091      0.001567      0.001495
     24.07290     15.97170     14.36068         0.002315     -0.001133     -0.000657
      9.45670     10.01518      3.73545         0.000437     -0.008665     -0.001353
     28.37389     11.82605     11.70817         0.000987      0.006899      0.001090
      9.45360      6.84965      8.19675        -0.000799     -0.004861     -0.006724
     28.37433     14.97390      7.24730         0.004372      0.007553      0.008498
      6.72897      2.47763      1.75444         0.001931      0.006377      0.009682
     31.11085     19.35282     13.68060        -0.000200     -0.005748     -0.003717
     12.18928      2.48189      1.75657        -0.003274      0.004260      0.004273
     25.64065     19.35870     13.68742         0.004966     -0.006043     -0.004832
      5.51435      4.57563      1.76381         0.006524     -0.000724      0.004998
     32.31971     17.25174     13.68966        -0.006852     -0.000516     -0.009561
      8.25081      4.74439      8.19645         0.000164      0.000734     -0.007988
     29.59633     17.06681      7.24790         0.000445     -0.002194      0.006753
     13.40142      3.18174      3.73602        -0.006230      0.002602     -0.000831
     24.42874     18.65905     11.70847         0.008189     -0.004195      0.000107
      5.52072      3.16908      3.73867         0.006406      0.004230      0.001467
     32.32667     18.64352     11.70575        -0.002007     -0.004286      0.000077
      8.24475      9.31548      1.75636         0.003652     -0.006556      0.004538
     29.58593     12.52586     13.68755        -0.002403      0.004975     -0.004568
     10.66916      9.31620      1.75577        -0.003216     -0.005635      0.003448
     27.16152     12.52623     13.68749         0.003121      0.006071     -0.003964
     10.67458      4.75536      8.19718        -0.008338     -0.000228     -0.007775
     27.17158     17.07873      7.24792         0.005112     -0.001721      0.006366
     13.40119      4.58169      1.75664        -0.007102      0.000325      0.004019
     24.42739     17.25964     13.68828         0.006653      0.000884     -0.004238
      8.24536      9.78434      3.07455        -0.000845     -0.006439      0.002612
     29.58498     12.05718     12.36934         0.001394      0.005474     -0.002590
     10.66789      6.15418      8.19970        -0.000955     -0.003471     -0.007291
     27.16639     15.67931      7.24492         0.002574     -0.000399      0.008344
      6.31983      3.64398      1.09945         0.006607      0.000874      0.004406
     31.51409     18.18907     14.34476        -0.004899     -0.006142     -0.004316
     12.59566      2.24847      3.07483        -0.005620      0.001324      0.002853
     25.23457     19.59256     12.36918         0.007486     -0.002661     -0.003316
      5.11148      4.33554      3.08241         0.004550      0.004550      0.006010
     32.72872     17.48114     12.37067        -0.004495     -0.007513     -0.004877
      8.24494      6.14400      8.19941        -0.003935     -0.000401     -0.007691
     29.58965     15.66860      7.24478         0.004908     -0.001496      0.009134
     13.80701      4.34611      3.07467        -0.005365      0.002733      0.003656
     24.02232     17.49517     12.37011         0.005136     -0.003883     -0.002854
      6.32531      2.23847      3.07348         0.006057      0.002447      0.007947
     31.52317     19.58177     12.36322         0.002217     -0.000795     -0.003354
      9.45693      9.08576      1.09658         0.000310     -0.006605      0.001322
     28.37370     12.75619     14.34715         0.000701      0.006678     -0.001666
     10.66780      9.78482      3.07391         0.001185     -0.006121      0.002828
     27.16269     12.05698     12.36946        -0.000239      0.006141     -0.003268
      9.46500      4.05055      8.19989        -0.004094     -0.003814     -0.008692
     28.38737     17.77169      7.24426         0.003725      0.001623      0.005019
     12.59595      3.64688      1.09700        -0.006488      0.002467      0.001436
     25.23318     18.19422     14.34738         0.006093     -0.003255     -0.001480
     19.60221      5.00868      9.53211        -0.013257      0.010492     -0.005497
     27.23489     10.56858      5.73945        -0.000957     -0.004392      0.001870
     10.59777     11.26553      9.70703         0.004155     -0.001787      0.000105
     27.22908     12.90356      7.39255        -0.002878      0.001053      0.003499
     10.58926      8.92422      8.05344        -0.001498     -0.001684     -0.002201
     20.33802     14.55409      0.09267        -0.000081      0.002008     -0.005832
     17.50055      7.28712     15.33559         0.002290      0.002580      0.000462
     20.33679     16.88809      1.75518         0.001089     -0.003081      0.002431
     17.50030      4.94747     13.68721         0.005243     -0.001693     -0.002799
     23.37768      6.70167      1.76469         0.001099      0.000483      0.005427
     14.45215     15.12697     13.69682         0.000294     -0.006233     -0.002195
     24.80370      4.69182      8.05137        -0.006618      0.009521     -0.005503
     13.04956     17.11854      7.39364         0.005918      0.003565      0.003762
     14.45323      3.88787      5.73853         0.001914     -0.001468      0.001993
     23.38416     17.94662      9.70500         0.005819     -0.004803     -0.003168
     22.78204      3.52377      9.70564         0.002680      0.002543     -0.001981
     15.06588     18.28697      5.74572        -0.003694      0.006591      0.008745
     21.35535      7.87393      0.10233         0.000366      0.000863      0.000498
     16.47796     13.95936     15.34360         0.001979     -0.008153      0.000097
     24.79697     12.67915     13.68743         0.000358      0.002345     -0.001700
     13.03354      9.16238      1.75621         0.000421     -0.002369      0.001426
     16.48927      2.72408      7.39372         0.009399      0.004329      0.007434
     21.36510     19.11851      8.05261         0.000191     -0.004013     -0.003376
     22.77050     11.50904     15.34205        -0.002779      0.000338      0.000918
     15.05899     10.33189      0.10242         0.002361     -0.000691     -0.000247
     27.22830      8.92464      8.05291        -0.004362     -0.002903     -0.002735
     10.59034     12.89736      7.39162         0.003274     -0.003452      0.003452
     27.23638     11.26914      9.70573        -0.000469     -0.000068     -0.001455
     10.59633     10.56346      5.73890         0.003180     -0.007365      0.002439
     20.33705      4.94517     13.67638        -0.000580     -0.003200     -0.010121
     17.50344     16.88920      1.74699         0.003652     -0.001477      0.003421
     20.33375      7.28298     15.34142        -0.000380     -0.002394     -0.001595
     17.50237     14.55071      0.09990         0.006816     -0.004151     -0.001306
     23.38801      3.87680      5.74004        -0.002197      0.011697      0.002851
     14.46036     17.93479      9.69827        -0.000351     -0.003042     -0.006196
     24.79531      9.16023      1.75571        -0.000926     -0.003870      0.001916
     13.03606     12.67355     13.68892         0.002560     -0.002310     -0.002529
     14.45109      6.70585      1.75661        -0.002435      0.000599      0.001949
     23.37836     15.13511     13.68781         0.001829     -0.001239     -0.001657
     22.76889     10.32841      0.10819        -0.004168     -0.001284      0.001055
     15.05784     11.50435     15.35035         0.001623     -0.000161      0.002418
     21.36534      2.70420      7.39233         0.000397      0.005363      0.002121
     16.47891     19.10051      8.05087        -0.011786      0.002509     -0.002994
     24.80735     17.13450      7.39023         0.004326      0.006234      0.001358
     13.04036      4.71194      8.05186        -0.000076      0.002091     -0.002986
     16.47754      7.87596      0.10200         0.001143      0.002718     -0.001074
     21.35291     13.96555     15.34162        -0.000224     -0.002836      0.000129
     22.77511     18.29590      5.73702        -0.000842     -0.003979     -0.000583
     15.06143      3.53931      9.70453         0.005628     -0.001490     -0.002519
     21.84603      5.81339      7.72991        -0.034244     -0.007725      0.027425
 -----------------------------------------------------------------------------------
    total drift:                                0.006221     -0.004412     -0.003284


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1125.10920818 eV

  energy  without entropy=    -1125.10356725  energy(sigma->0) =    -1125.10638771
 


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


    POTLOK:  cpu time    0.6313: real time    0.6319


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


 stress matrix after NEB project (eV)
     -0.90779     -0.38497      0.30347
     -0.38497     -0.41722      0.03178
      0.30347      0.03178     -0.92683
  FORCES: max atom, RMS     0.046325    0.008844
  FORCE total and by dimension    0.112568    0.039787
  Stress total and by dimension    1.529642    0.926835
 writing wavefunctions
     LOOP+:  cpu time  270.8231: real time  272.9807
    4ORBIT:  cpu time    0.0010: real time    0.0002
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.440   0.382   9.874  10.695
  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  10.695
  5        0.440   0.382   9.874  10.695
  6        0.441   0.383   9.874  10.698
  7        0.413   0.443   9.854  10.711
  8        0.452   0.395   9.851  10.698
  9        0.441   0.383   9.874  10.698
 10        0.440   0.382   9.874  10.695
 11        0.440   0.382   9.875  10.697
 12        0.440   0.382   9.875  10.697
 13        0.637   0.049   0.000   0.686
 14        0.637   0.049   0.000   0.686
 15        0.637   0.049   0.000   0.686
 16        0.637   0.049   0.000   0.686
 17        0.637   0.049   0.000   0.686
 18        0.637   0.049   0.000   0.686
 19        0.637   0.049   0.000   0.686
 20        0.637   0.049   0.000   0.686
 21        0.636   0.049   0.000   0.685
 22        0.637   0.049   0.000   0.686
 23        0.636   0.049   0.000   0.685
 24        0.637   0.049   0.000   0.686
 25        0.637   0.049   0.000   0.686
 26        0.637   0.049   0.000   0.686
 27        0.637   0.049   0.000   0.686
 28        0.637   0.049   0.000   0.686
 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        0.615   0.044   0.000   0.659
 38        0.639   0.044   0.000   0.683
 39        0.640   0.043   0.000   0.684
 40        0.640   0.044   0.000   0.684
 41        0.862   1.693   0.000   2.555
 42        0.862   1.693   0.000   2.555
 43        0.862   1.692   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   2.555
 48        0.862   1.693   0.000   2.555
 49        0.862   1.692   0.000   2.554
 50        0.862   1.693   0.000   2.555
 51        0.863   1.699   0.000   2.562
 52        0.863   1.700   0.000   2.563
 53        0.862   1.693   0.000   2.555
 54        0.862   1.693   0.000   2.555
 55        0.863   1.699   0.000   2.562
 56        0.863   1.700   0.000   2.563
 57        0.862   1.693   0.000   2.555
 58        0.862   1.693   0.000   2.555
 59        0.862   1.693   0.000   2.555
 60        0.862   1.693   0.000   2.555
 61        0.862   1.693   0.000   2.555
 62        0.862   1.692   0.000   2.554
 63        0.862   1.693   0.000   2.555
 64        0.862   1.693   0.000   2.555
 65        0.866   1.781   0.000   2.648
 66        0.866   1.781   0.000   2.647
 67        0.866   1.780   0.000   2.646
 68        0.866   1.781   0.000   2.647
 69        0.866   1.781   0.000   2.647
 70        0.866   1.780   0.000   2.646
 71        0.866   1.781   0.000   2.647
 72        0.866   1.781   0.000   2.648
 73        0.866   1.780   0.000   2.646
 74        0.866   1.781   0.000   2.647
 75        0.866   1.775   0.000   2.641
 76        0.866   1.776   0.000   2.642
 77        0.866   1.781   0.000   2.647
 78        0.866   1.781   0.000   2.648
 79        0.866   1.775   0.000   2.641
 80        0.866   1.776   0.000   2.642
 81        0.866   1.781   0.000   2.648
 82        0.866   1.781   0.000   2.647
 83        0.866   1.782   0.000   2.648
 84        0.866   1.781   0.000   2.648
 85        0.866   1.781   0.000   2.647
 86        0.866   1.780   0.000   2.646
 87        0.866   1.781   0.000   2.648
 88        0.866   1.782   0.000   2.648
 89        0.876   1.760   0.000   2.636
 90        0.876   1.760   0.000   2.637
 91        0.876   1.760   0.000   2.637
 92        0.876   1.760   0.000   2.637
 93        0.876   1.760   0.000   2.637
 94        0.876   1.760   0.000   2.637
 95        0.876   1.760   0.000   2.636
 96        0.876   1.760   0.000   2.636
 97        0.876   1.759   0.000   2.635
 98        0.876   1.760   0.000   2.636
 99        0.876   1.759   0.000   2.635
100        0.876   1.760   0.000   2.636
101        0.876   1.760   0.000   2.636
102        0.876   1.760   0.000   2.637
103        0.876   1.760   0.000   2.636
104        0.877   1.760   0.000   2.636
105        0.876   1.760   0.000   2.637
106        0.876   1.760   0.000   2.636
107        0.876   1.760   0.000   2.637
108        0.876   1.760   0.000   2.636
109        0.876   1.760   0.000   2.636
110        0.876   1.759   0.000   2.636
111        0.876   1.760   0.000   2.636
112        0.876   1.760   0.000   2.637
113        0.844   1.792   0.000   2.636
114        1.572   3.560   0.000   5.132
115        1.572   3.560   0.000   5.132
116        1.572   3.559   0.000   5.131
117        1.572   3.559   0.000   5.131
118        1.572   3.559   0.000   5.131
119        1.572   3.559   0.000   5.131
120        1.572   3.560   0.000   5.132
121        1.572   3.560   0.000   5.132
122        1.572   3.560   0.000   5.132
123        1.572   3.561   0.000   5.132
124        1.575   3.558   0.000   5.132
125        1.575   3.547   0.000   5.122
126        1.572   3.560   0.000   5.132
127        1.572   3.560   0.000   5.132
128        1.575   3.559   0.000   5.134
129        1.575   3.547   0.000   5.122
130        1.572   3.560   0.000   5.132
131        1.572   3.560   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   3.560   0.000   5.131
135        1.572   3.561   0.000   5.132
136        1.572   3.561   0.000   5.132
137        1.572   3.561   0.000   5.132
138        1.572   3.560   0.000   5.132
139        1.572   3.561   0.000   5.132
140        1.572   3.560   0.000   5.132
141        1.572   3.560   0.000   5.132
142        1.572   3.560   0.000   5.131
143        1.572   3.561   0.000   5.132
144        1.572   3.560   0.000   5.132
145        1.572   3.560   0.000   5.132
146        1.575   3.558   0.000   5.132
147        1.575   3.547   0.000   5.122
148        1.572   3.560   0.000   5.132
149        1.572   3.560   0.000   5.132
150        1.572   3.561   0.000   5.132
151        1.572   3.561   0.000   5.132
152        1.572   3.559   0.000   5.131
153        1.572   3.559   0.000   5.131
154        1.575   3.558   0.000   5.133
155        1.575   3.547   0.000   5.122
156        1.572   3.559   0.000   5.131
157        1.572   3.559   0.000   5.131
158        1.572   3.561   0.000   5.132
159        1.572   3.561   0.000   5.132
160        1.572   3.560   0.000   5.132
161        1.572   3.560   0.000   5.132
162        1.605   3.106   0.000   4.711
------------------------------------------------
tot      163.520 307.341 118.446 589.308
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000  -0.000   0.003   0.002
  2       -0.000  -0.000   0.003   0.002
  3       -0.000  -0.000   0.003   0.002
  4       -0.000  -0.000   0.002   0.002
  5       -0.000  -0.000   0.003   0.002
  6       -0.000  -0.000   0.003   0.002
  7       -0.010  -0.010   0.054   0.034
  8       -0.004  -0.003   0.044   0.037
  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        0.010   0.007   0.000   0.017
 38        0.000   0.001   0.000   0.001
 39        0.001   0.001   0.000   0.001
 40        0.000   0.001   0.000   0.001
 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       -0.000  -0.000   0.000  -0.000
 49       -0.000   0.000   0.000   0.000
 50       -0.000   0.000   0.000   0.000
 51       -0.001  -0.000   0.000  -0.001
 52       -0.001  -0.001   0.000  -0.001
 53       -0.000  -0.000   0.000  -0.000
 54       -0.000  -0.000   0.000  -0.000
 55       -0.001  -0.000   0.000  -0.001
 56       -0.001  -0.001   0.000  -0.001
 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   0.000   0.000   0.000
 63       -0.000  -0.000   0.000  -0.000
 64       -0.000  -0.000   0.000  -0.000
 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   0.001   0.000   0.001
 72        0.000   0.001   0.000   0.001
 73        0.000   0.002   0.000   0.002
 74        0.000   0.001   0.000   0.001
 75        0.001   0.009   0.000   0.010
 76        0.001   0.009   0.000   0.010
 77        0.000   0.001   0.000   0.001
 78        0.000   0.001   0.000   0.001
 79        0.001   0.009   0.000   0.010
 80        0.001   0.009   0.000   0.010
 81        0.000   0.001   0.000   0.001
 82        0.000   0.001   0.000   0.001
 83        0.000   0.000   0.000   0.000
 84        0.000   0.000   0.000   0.000
 85        0.000   0.001   0.000   0.001
 86        0.000   0.002   0.000   0.002
 87        0.000   0.000   0.000   0.000
 88        0.000   0.000   0.000   0.000
 89       -0.000   0.000   0.000   0.000
 90       -0.000   0.000   0.000   0.000
 91       -0.000  -0.000   0.000  -0.000
 92       -0.000  -0.000   0.000  -0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95       -0.000   0.000   0.000   0.000
 96       -0.000   0.000   0.000   0.000
 97       -0.000   0.001   0.000   0.001
 98       -0.000   0.000   0.000   0.000
 99       -0.000   0.001   0.000   0.001
100       -0.000   0.000   0.000   0.000
101       -0.000  -0.000   0.000  -0.000
102       -0.000  -0.000   0.000  -0.000
103       -0.000   0.000   0.000   0.000
104       -0.000   0.000   0.000   0.000
105       -0.000  -0.000   0.000  -0.000
106       -0.000  -0.000   0.000  -0.000
107       -0.000  -0.000   0.000  -0.000
108       -0.000  -0.000   0.000  -0.000
109       -0.000   0.000   0.000   0.000
110       -0.000   0.000   0.000   0.000
111       -0.000  -0.000   0.000  -0.000
112       -0.000  -0.000   0.000  -0.000
113        0.005   0.052   0.000   0.057
114        0.000   0.003   0.000   0.003
115        0.000   0.003   0.000   0.003
116        0.000   0.004   0.000   0.004
117        0.000   0.004   0.000   0.005
118        0.000   0.004   0.000   0.004
119        0.000   0.004   0.000   0.004
120        0.000   0.002   0.000   0.002
121        0.000   0.002   0.000   0.002
122        0.000   0.002   0.000   0.002
123        0.000   0.002   0.000   0.002
124        0.000   0.021   0.000   0.021
125        0.001   0.042   0.000   0.043
126        0.000   0.003   0.000   0.003
127        0.000   0.003   0.000   0.003
128        0.000   0.021   0.000   0.021
129        0.001   0.042   0.000   0.043
130        0.000   0.003   0.000   0.003
131        0.000   0.003   0.000   0.003
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   0.000   0.000   0.000
137        0.000   0.000   0.000   0.000
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   0.002   0.000   0.002
143        0.000   0.002   0.000   0.002
144        0.000   0.003   0.000   0.003
145        0.000   0.003   0.000   0.003
146        0.000   0.021   0.000   0.021
147        0.001   0.042   0.000   0.043
148        0.000   0.003   0.000   0.003
149        0.000   0.003   0.000   0.003
150        0.000   0.000   0.000   0.000
151        0.000   0.000   0.000   0.000
152        0.000   0.004   0.000   0.004
153        0.000   0.004   0.000   0.005
154        0.000   0.021   0.000   0.021
155        0.001   0.042   0.000   0.043
156        0.000   0.004   0.000   0.004
157        0.000   0.004   0.000   0.004
158        0.000   0.000   0.000   0.000
159        0.000   0.000   0.000   0.000
160        0.000   0.002   0.000   0.002
161        0.000   0.002   0.000   0.002
162        0.013   1.041   0.000   1.054
------------------------------------------------
tot        0.021   1.486   0.120   1.626
 

 total amount of memory used by VASP on root node   134600. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      20401. kBytes
   fftplans  :      14314. kBytes
   grid      :      48978. kBytes
   one-center:        264. kBytes
   wavefun   :      20643. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      397.632
                            User time (sec):      393.260
                          System time (sec):        4.372
                         Elapsed time (sec):      409.514
  
                   Maximum memory used (kb):      432716.
                   Average memory used (kb):           0.
  
                          Minor page faults:       380858
                          Major page faults:            8
                 Voluntary context switches:        30657
