 vasp.6.4.1 05Apr23 (build Feb  4 2025 17:28:06) complex                         
 executed on             LinuxGNU date 2025.03.31  17:48:07
 running   64 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   32 cores,    2 groups
 distr:  one band on NCORE=   8 cores,    4 groups


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


 INCAR:
   NPAR = 4
   KPAR = 2
   GGA = PE
   IVDW = 12
   LDIPOL = .TRUE.
   IDIPOL = 3
   DIPOL = 0.5 0.5 0.5
   IBRION = -1
   LWAVE = TRUE
   LCHARG = TRUE
   ENCUT = 900.000     	
   EDIFF = 1.0e-06
   SIGMA = 0.1
   PREC = Accurate
   ISMEAR = 0
   NSW = 0
   ISTART = 1
   ICHARG = 1
   NELM = 600
   AMIN = 0.01

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 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 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 N 08Apr2002                   
   VRHFIN =N: s2p3                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   264.5486 eV,   19.4438 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE N 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.400; RWIGS  =    0.741    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   =  627.112                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.514    radius for radial grids                                                     
   RDEPT  =    1.338    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -384.7179   2.0000                                                             
     2  0  0.50       -18.5828   2.0000                                                             
     2  1  0.50        -7.0898   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -18.5828119     23  1.200                                                                 
     0    -13.5018863     23  1.200                                                                 
     1     -7.0897853     23  1.500                                                                 
     1      9.5240782     23  1.500                                                                 
     2     -6.8029130      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
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0018 (will be added to EATOM!!)
 
 
 POSCAR:  C  H  N
  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
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.679-  76 1.09 136 1.16
   2  0.250  0.750  0.506- 117 1.09 187 1.16
   3  0.000  0.500  0.457- 118 1.09 147 1.16
   4  0.250  0.250  0.481- 122 1.09 189 1.16
   5  0.000  0.000  0.432- 123 1.09 149 1.16
   6  0.750  0.750  0.432- 111 1.09 169 1.16
   7  0.500  0.500  0.382- 110 1.09 151 1.16
   8  0.000  0.000  0.630-  96 1.09 142 1.16
   9  0.250  0.250  0.679-  97 1.09 137 1.16
  10  0.000  0.500  0.555-  74 1.09 180 1.16
  11  0.750  0.250  0.457- 128 1.09 167 1.16
  12  0.500  0.000  0.407- 100 1.09 153 1.16
  13  0.250  0.750  0.457-  98 1.09 146 1.16
  14  0.000  0.500  0.407-  99 1.09 156 1.16
  15  0.250  0.250  0.630-  82 1.09 130 1.16
  16  0.250  0.250  0.432- 108 1.09 148 1.16
  17  0.000  0.000  0.382- 102 1.09 157 1.16
  18  0.000  0.500  0.654-  92 1.09 131 1.16
  19  0.750  0.750  0.630- 121 1.09 135 1.16
  20  0.500  0.500  0.580- 120 1.09 191 1.16
  21  0.500  0.000  0.457- 113 1.09 155 1.16
  22  0.750  0.250  0.506- 112 1.09 185 1.16
  23  0.250  0.250  0.580-  69 1.09 173 1.16
  24  0.000  0.000  0.531-  66 1.09 182 1.16
  25  0.000  0.500  0.605-  89 1.09 172 1.16
  26  0.250  0.750  0.654-  88 1.09 132 1.16
  27  0.750  0.750  0.531-  86 1.09 175 1.16
  28  0.500  0.500  0.481-  65 1.09 184 1.16
  29  0.750  0.250  0.555-  87 1.09 177 1.16
  30  0.500  0.000  0.506-  84 1.09 186 1.16
  31  0.250  0.750  0.704- 105 1.09 139 1.16
  32  0.250  0.750  0.555-  80 1.09 179 1.16
  33  0.500  0.000  0.605-  75 1.09 170 1.16
  34  0.750  0.250  0.654-  72 1.09 134 1.16
  35  0.250  0.250  0.531-  67 1.09 181 1.16
  36  0.000  0.000  0.481-  68 1.09 190 1.16
  37  0.750  0.750  0.481-  73 1.09 144 1.16
  38  0.500  0.500  0.432-  91 1.09 168 1.16
  39  0.500  0.000  0.555- 126 1.09 178 1.16
  40  0.750  0.250  0.605- 101 1.09 145 1.16
  41  0.000  0.500  0.506-  77 1.09 188 1.16
  42  0.750  0.750  0.382- 106 1.09 150 1.16
  43  0.250  0.750  0.605-  71 1.09 171 1.16
  44  0.750  0.750  0.333- 115 1.09 158 1.16
  45  0.500  0.500  0.679- 114 1.09 183 1.16
  46  0.500  0.500  0.333- 107 1.09 159 1.16
  47  0.750  0.250  0.358- 127 1.09 160 1.16
  48  0.500  0.000  0.704-  70 1.09 140 1.16
  49  0.000  0.000  0.333- 124 1.09 165 1.16
  50  0.500  0.500  0.630-  78 1.09 129 1.16
  51  0.750  0.750  0.679-  85 1.09 192 1.16
  52  0.250  0.250  0.382- 109 1.09 166 1.16
  53  0.250  0.750  0.358-  90 1.09 162 1.16
  54  0.750  0.750  0.580- 125 1.09 143 1.16
  55  0.500  0.000  0.654- 119 1.09 133 1.16
  56  0.000  0.500  0.358-  94 1.09 163 1.16
  57  0.250  0.750  0.407-  95 1.09 154 1.16
  58  0.000  0.500  0.704-  83 1.09 138 1.16
  59  0.750  0.250  0.704- 116 1.09 141 1.16
  60  0.250  0.250  0.333-  79 1.09 164 1.16
  61  0.500  0.500  0.531-  93 1.09 176 1.16
  62  0.000  0.000  0.580-  81 1.09 174 1.16
  63  0.750  0.250  0.407- 104 1.09 152 1.16
  64  0.500  0.000  0.358- 103 1.09 161 1.16
  65  0.500  0.500  0.494-  28 1.09
  66  0.000  0.000  0.543-  24 1.09
  67  0.250  0.250  0.543-  35 1.09
  68  0.000  0.000  0.494-  36 1.09
  69  0.250  0.250  0.593-  23 1.09
  70  0.500  0.000  0.717-  48 1.09
  71  0.250  0.750  0.618-  43 1.09
  72  0.750  0.250  0.667-  34 1.09
  73  0.750  0.750  0.494-  37 1.09
  74  0.000  0.500  0.568-  10 1.09
  75  0.500  0.000  0.618-  33 1.09
  76  0.000  0.000  0.692-   1 1.09
  77  0.000  0.500  0.519-  41 1.09
  78  0.500  0.500  0.642-  50 1.09
  79  0.250  0.250  0.346-  60 1.09
  80  0.250  0.750  0.568-  32 1.09
  81  0.000  0.000  0.593-  62 1.09
  82  0.250  0.250  0.642-  15 1.09
  83  0.000  0.500  0.717-  58 1.09
  84  0.500  0.000  0.519-  30 1.09
  85  0.750  0.750  0.692-  51 1.09
  86  0.750  0.750  0.543-  27 1.09
  87  0.750  0.250  0.568-  29 1.09
  88  0.250  0.750  0.667-  26 1.09
  89  0.000  0.500  0.618-  25 1.09
  90  0.250  0.750  0.370-  53 1.09
  91  0.500  0.500  0.445-  38 1.09
  92  0.000  0.500  0.667-  18 1.09
  93  0.500  0.500  0.543-  61 1.09
  94  0.000  0.500  0.370-  56 1.09
  95  0.250  0.750  0.420-  57 1.09
  96  0.000  0.000  0.642-   8 1.09
  97  0.250  0.250  0.692-   9 1.09
  98  0.250  0.750  0.469-  13 1.09
  99  0.000  0.500  0.420-  14 1.09
 100  0.500  0.000  0.420-  12 1.09
 101  0.750  0.250  0.618-  40 1.09
 102  0.000  0.000  0.395-  17 1.09
 103  0.500  0.000  0.370-  64 1.09
 104  0.750  0.250  0.420-  63 1.09
 105  0.250  0.750  0.717-  31 1.09
 106  0.750  0.750  0.395-  42 1.09
 107  0.500  0.500  0.346-  46 1.09
 108  0.250  0.250  0.445-  16 1.09
 109  0.250  0.250  0.395-  52 1.09
 110  0.500  0.500  0.395-   7 1.09
 111  0.750  0.750  0.445-   6 1.09
 112  0.750  0.250  0.519-  22 1.09
 113  0.500  0.000  0.469-  21 1.09
 114  0.500  0.500  0.692-  45 1.09
 115  0.750  0.750  0.346-  44 1.09
 116  0.750  0.250  0.717-  59 1.09
 117  0.250  0.750  0.519-   2 1.09
 118  0.000  0.500  0.469-   3 1.09
 119  0.500  0.000  0.667-  55 1.09
 120  0.500  0.500  0.593-  20 1.09
 121  0.750  0.750  0.642-  19 1.09
 122  0.250  0.250  0.494-   4 1.09
 123  0.000  0.000  0.445-   5 1.09
 124  0.000  0.000  0.346-  49 1.09
 125  0.750  0.750  0.593-  54 1.09
 126  0.500  0.000  0.568-  39 1.09
 127  0.750  0.250  0.370-  47 1.09
 128  0.750  0.250  0.469-  11 1.09
 129  0.500  0.500  0.616-  50 1.16
 130  0.250  0.250  0.616-  15 1.16
 131  0.000  0.500  0.641-  18 1.16
 132  0.250  0.750  0.641-  26 1.16
 133  0.500  0.000  0.641-  55 1.16
 134  0.750  0.250  0.641-  34 1.16
 135  0.750  0.750  0.616-  19 1.16
 136  0.000  0.000  0.666-   1 1.16
 137  0.250  0.250  0.666-   9 1.16
 138  0.000  0.500  0.690-  58 1.16
 139  0.250  0.750  0.690-  31 1.16
 140  0.500  0.000  0.690-  48 1.16
 141  0.750  0.250  0.690-  59 1.16
 142  0.000  0.000  0.616-   8 1.16
 143  0.750  0.750  0.567-  54 1.16
 144  0.750  0.750  0.468-  37 1.16
 145  0.750  0.250  0.591-  40 1.16
 146  0.250  0.750  0.443-  13 1.16
 147  0.000  0.500  0.443-   3 1.16
 148  0.250  0.250  0.418-  16 1.16
 149  0.000  0.000  0.418-   5 1.16
 150  0.750  0.750  0.369-  42 1.16
 151  0.500  0.500  0.369-   7 1.16
 152  0.750  0.250  0.394-  63 1.16
 153  0.500  0.000  0.394-  12 1.16
 154  0.250  0.750  0.394-  57 1.16
 155  0.500  0.000  0.443-  21 1.16
 156  0.000  0.500  0.394-  14 1.16
 157  0.000  0.000  0.369-  17 1.16
 158  0.750  0.750  0.319-  44 1.16
 159  0.500  0.500  0.319-  46 1.16
 160  0.750  0.250  0.344-  47 1.16
 161  0.500  0.000  0.344-  64 1.16
 162  0.250  0.750  0.344-  53 1.16
 163  0.000  0.500  0.344-  56 1.16
 164  0.250  0.250  0.319-  60 1.16
 165  0.000  0.000  0.319-  49 1.16
 166  0.250  0.250  0.369-  52 1.16
 167  0.750  0.250  0.443-  11 1.16
 168  0.500  0.500  0.418-  38 1.16
 169  0.750  0.750  0.418-   6 1.16
 170  0.500  0.000  0.591-  33 1.16
 171  0.250  0.750  0.591-  43 1.16
 172  0.000  0.500  0.591-  25 1.16
 173  0.250  0.250  0.567-  23 1.16
 174  0.000  0.000  0.567-  62 1.16
 175  0.750  0.750  0.517-  27 1.16
 176  0.500  0.500  0.517-  61 1.16
 177  0.750  0.250  0.542-  29 1.16
 178  0.500  0.000  0.542-  39 1.16
 179  0.250  0.750  0.542-  32 1.16
 180  0.000  0.500  0.542-  10 1.16
 181  0.250  0.250  0.517-  35 1.16
 182  0.000  0.000  0.517-  24 1.16
 183  0.500  0.500  0.666-  45 1.16
 184  0.500  0.500  0.468-  28 1.16
 185  0.750  0.250  0.492-  22 1.16
 186  0.500  0.000  0.492-  30 1.16
 187  0.250  0.750  0.492-   2 1.16
 188  0.000  0.500  0.492-  41 1.16
 189  0.250  0.250  0.468-   4 1.16
 190  0.000  0.000  0.468-  36 1.16
 191  0.500  0.500  0.567-  20 1.16
 192  0.750  0.750  0.666-  51 1.16
 
  LATTYP: Found a triclinic cell.
 ALAT       =     9.0899923174
 B/A-ratio  =     2.1072847124
 C/A-ratio  =     7.7749977795
 COS(alpha) =     0.0052282461
 COS(beta)  =     0.0314292664
 COS(gamma) =     0.8455373966
  
  Lattice vectors:
  
 A1 = (  -9.0899923174,   0.0000000000,   0.0000000000)
 A2 = ( -16.1964395010,  10.2272726207,   0.0000000000)
 A3 = (  -2.2212530319,  -2.8256268118, -70.5832193904)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     6.8190942368
 B/A-ratio  =     0.5526331289
 C/A-ratio  =    10.3512063802
 COS(alpha) =     0.0031104348
 COS(beta)  =     0.0086136976
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (  -6.3216079546,   2.5568181552,   0.0000000000)
 A2 = (  -2.7683843628,  -2.5568181552,   0.0000000000)
 A3 = (  -0.5471313308,   0.2688086566,  70.5832193904)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns following result:
 
  LATTYP: Found a triclinic cell.
 ALAT       =     6.8190942368
 B/A-ratio  =     0.5526331289
 C/A-ratio  =    10.3512063802
 COS(alpha) =     0.0031104348
 COS(beta)  =     0.0086136976
 COS(gamma) =     0.4266304513
  
  Lattice vectors:
  
 A1 = (  -6.3216079546,   2.5568181552,   0.0000000000)
 A2 = (  -2.7683843628,  -2.5568181552,   0.0000000000)
 A3 = (  -0.5471313308,   0.2688086566,  70.5832193904)
 
   4 primitive cells build up your supercell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     4 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    1640.4569

  direct lattice vectors                    reciprocal lattice vectors
    -6.321607955  2.556818155  0.000000000    -0.110011094  0.119114061 -0.001306393
    -2.768384363 -2.556818155  0.000000000    -0.110011094 -0.271997055  0.000183112
    -0.547131331  0.268808657 70.583219390     0.000000000  0.000000000  0.014167673

  length of vectors
     6.819094237  3.768457384 70.585851771     0.162149027  0.293402236  0.014167673

  position of ions in fractional coordinates (direct lattice)
     0.679178305  0.150139658  0.679178305
     0.006004939  0.572059265  0.506004939
     0.956526834  0.978322010  0.456526834
     0.481265886  0.775190637  0.481265886
     0.431787782  0.181453382  0.431787782
     0.382309677  0.587716127  0.382309677
     0.629700200  0.556402403  0.629700200
     0.055483043  0.165796520  0.555483043
     0.907048730  0.384584755  0.407048730
     0.154439253  0.353271031  0.654439253
     0.580222096  0.962665148  0.580222096
     0.530743991  0.368927893  0.530743991
     0.104961148  0.759533775  0.604961148
     0.203917357  0.947008286  0.703917357
     0.332831573  0.993978872  0.332831573
     0.857570625  0.790847499  0.357570625
     0.493995061  0.927940735  0.493995061
     0.543473166  0.521677990  0.543473166
     0.592951270  0.115415245  0.592951270
     0.216646532  0.099758383  0.716646532
     0.117690323  0.912283873  0.617690323
     0.167168427  0.506021128  0.667168427
     0.068212218  0.318546618  0.568212218
     0.691907480  0.302889756  0.691907480
     0.018734114  0.724809363  0.518734114
     0.642429375  0.709152501  0.642429375
     0.345560747  0.146728969  0.345560747
     0.870299800  0.943597597  0.370299800
     0.444516957  0.334203480  0.444516957
     0.919777904  0.537334852  0.419777904
     0.969256009  0.131072107  0.469256009
     0.395038852  0.740466225  0.395038852
     0.616184476  0.394213715  0.616184476
     0.140923529  0.191082342  0.640923529
     0.665662581  0.987950970  0.665662581
     0.190401633  0.784819597  0.690401633
     0.566706372  0.800476459  0.566706372
     0.467750162  0.613001949  0.467750162
     0.091445424  0.597345087  0.591445424
     0.943011110  0.816133321  0.443011110
     0.418272058  0.019264694  0.418272058
     0.368793953  0.425527439  0.368793953
     0.893533006  0.222396066  0.393533006
     0.319315849  0.831790183  0.319315849
     0.844054901  0.628658811  0.344054901
     0.517228267  0.206739204  0.517228267
     0.041967319  0.003607832  0.541967319
     0.992489215  0.409870577  0.492489215

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3          11
                 4          36
                 5           5
                 6          17
                 7           8
                 8          29
                 9          57
                10          34
                11          62
                12          24
                13          40
                14          31
                15          49
                16          47
                17          68
                18          66
                19          81
                20         105
                21          71
                22          72
                23          87
                24          76
                25         112
                26          96
                27         124
                28          90
                29         123
                30          95
                31          98
                32         102
                33         142
                34         134
                35         136
                36         141
                37         174
                38         190
                39         145
                40         146
                41         149
                42         157
                43         152
                44         165
                45         160
                46         182
                47         177
                48         185

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

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    5    5    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.022002219 -0.004267256  0.010812558     0.200000000 -0.000000000 -0.000000000
    -0.000000000  0.019555556  0.007717745     0.000000000  0.200000000 -0.000000000
     0.000000000  0.000000000  0.014167673     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.024884102  0.021023400  0.014167673

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     13 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.200000  0.000000  0.000000      2.000000
  0.400000  0.000000  0.000000      2.000000
  0.000000  0.200000  0.000000      2.000000
  0.200000  0.200000  0.000000      2.000000
  0.400000  0.200000  0.000000      2.000000
 -0.400000  0.200000  0.000000      2.000000
 -0.200000  0.200000  0.000000      2.000000
  0.000000  0.400000  0.000000      2.000000
  0.200000  0.400000  0.000000      2.000000
  0.400000  0.400000  0.000000      2.000000
 -0.400000  0.400000  0.000000      2.000000
 -0.200000  0.400000  0.000000      2.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022002 -0.004267  0.010813      2.000000
  0.044004 -0.008535  0.021625      2.000000
  0.000000  0.019556  0.007718      2.000000
  0.022002  0.015288  0.018530      2.000000
  0.044004  0.011021  0.029343      2.000000
 -0.044004  0.028090 -0.013907      2.000000
 -0.022002  0.023823 -0.003095      2.000000
  0.000000  0.039111  0.015435      2.000000
  0.022002  0.034844  0.026248      2.000000
  0.044004  0.030577  0.037061      2.000000
 -0.044004  0.047646 -0.006190      2.000000
 -0.022002  0.043378  0.004623      2.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     13   k-points in BZ     NKDIM =     13   number of bands    NBANDS=    420
   number of dos      NEDOS =    301   number of ions     NIONS =    192
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  15510
   dimension x,y,z NGX =    90 NGY =  108 NGZ =  840
   dimension x,y,z NGXF=   180 NGYF=  216 NGZF= 1680
   support grid    NGXF=   180 NGYF=  216 NGZF= 1680
   ions per type =              64  64  64
   NGX,Y,Z   is equivalent  to a cutoff of  16.46, 17.23, 16.27 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.92, 34.47, 32.54 a.u.

 SYSTEM =  unknown system                          
 POSCAR =   C  H  N                                

 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 =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    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
 Electronic Relaxation 1
   ENCUT  =  900.0 eV  66.15 Ry    8.13 a.u.  22.24 25.48209.93*2*pi/ulx,y,z
   ENINI  =  900.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    600;   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
 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   =      2    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 = 0.13E+47 mass=  -0.189E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     640.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    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     =   0.01
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.60E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      34.18       230.63
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.753575  1.424050  7.726415  0.567875
  Thomas-Fermi vector in A             =   1.851046
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of 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       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      T    correct potential (dipole corrections)
   IDIPOL =      3    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
   LIBXC   =     F    Libxc                    
   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
   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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LLRAUG    =     F  two centre corrections for induced B field
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           100
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      900.00
  volume of cell :     6561.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -40.089351639-27.856191050 70.583219390     0.000000000  0.000000000  0.014167673

  length of vectors
     9.089992317 10.417847981 85.820244431     0.124420510  0.105117000  0.014167673


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      900.00
  volume of cell :     6561.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -40.089351639-27.856191050 70.583219390     0.000000000  0.000000000  0.014167673

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.02200222 -0.00426726  0.01081256       0.080
   0.04400444 -0.00853451  0.02162512       0.080
   0.00000000  0.01955556  0.00771775       0.080
   0.02200222  0.01528830  0.01853030       0.080
   0.04400444  0.01102104  0.02934286       0.080
  -0.04400444  0.02809007 -0.01390737       0.080
  -0.02200222  0.02382281 -0.00309481       0.080
   0.00000000  0.03911111  0.01543549       0.080
   0.02200222  0.03484386  0.02624805       0.080
   0.04400444  0.03057660  0.03706061       0.080
  -0.04400444  0.04764562 -0.00618963       0.080
  -0.02200222  0.04337837  0.00462293       0.080
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       0.040
   0.20000000  0.00000000  0.00000000       0.080
   0.40000000  0.00000000  0.00000000       0.080
   0.00000000  0.20000000  0.00000000       0.080
   0.20000000  0.20000000  0.00000000       0.080
   0.40000000  0.20000000  0.00000000       0.080
  -0.40000000  0.20000000  0.00000000       0.080
  -0.20000000  0.20000000  0.00000000       0.080
   0.00000000  0.40000000  0.00000000       0.080
   0.20000000  0.40000000  0.00000000       0.080
   0.40000000  0.40000000  0.00000000       0.080
  -0.40000000  0.40000000  0.00000000       0.080
  -0.20000000  0.40000000  0.00000000       0.080
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.67917830
   0.25000000  0.75000000  0.50600494
   0.00000000  0.50000000  0.45652683
   0.25000000  0.25000000  0.48126589
   0.00000000  0.00000000  0.43178778
   0.75000000  0.75000000  0.43178778
   0.50000000  0.50000000  0.38230968
   0.00000000  0.00000000  0.62970020
   0.25000000  0.25000000  0.67917830
   0.00000000  0.50000000  0.55548304
   0.75000000  0.25000000  0.45652683
   0.50000000  0.00000000  0.40704873
   0.25000000  0.75000000  0.45652683
   0.00000000  0.50000000  0.40704873
   0.25000000  0.25000000  0.62970020
   0.25000000  0.25000000  0.43178778
   0.00000000  0.00000000  0.38230968
   0.00000000  0.50000000  0.65443925
   0.75000000  0.75000000  0.62970020
   0.50000000  0.50000000  0.58022210
   0.50000000  0.00000000  0.45652683
   0.75000000  0.25000000  0.50600494
   0.25000000  0.25000000  0.58022210
   0.00000000  0.00000000  0.53074399
   0.00000000  0.50000000  0.60496115
   0.25000000  0.75000000  0.65443925
   0.75000000  0.75000000  0.53074399
   0.50000000  0.50000000  0.48126589
   0.75000000  0.25000000  0.55548304
   0.50000000  0.00000000  0.50600494
   0.25000000  0.75000000  0.70391736
   0.25000000  0.75000000  0.55548304
   0.50000000  0.00000000  0.60496115
   0.75000000  0.25000000  0.65443925
   0.25000000  0.25000000  0.53074399
   0.00000000  0.00000000  0.48126589
   0.75000000  0.75000000  0.48126589
   0.50000000  0.50000000  0.43178778
   0.50000000  0.00000000  0.55548304
   0.75000000  0.25000000  0.60496115
   0.00000000  0.50000000  0.50600494
   0.75000000  0.75000000  0.38230968
   0.25000000  0.75000000  0.60496115
   0.75000000  0.75000000  0.33283157
   0.50000000  0.50000000  0.67917830
   0.50000000  0.50000000  0.33283157
   0.75000000  0.25000000  0.35757062
   0.50000000  0.00000000  0.70391736
   0.00000000  0.00000000  0.33283157
   0.50000000  0.50000000  0.62970020
   0.75000000  0.75000000  0.67917830
   0.25000000  0.25000000  0.38230968
   0.25000000  0.75000000  0.35757062
   0.75000000  0.75000000  0.58022210
   0.50000000  0.00000000  0.65443925
   0.00000000  0.50000000  0.35757062
   0.25000000  0.75000000  0.40704873
   0.00000000  0.50000000  0.70391736
   0.75000000  0.25000000  0.70391736
   0.25000000  0.25000000  0.33283157
   0.50000000  0.50000000  0.53074399
   0.00000000  0.00000000  0.58022210
   0.75000000  0.25000000  0.40704873
   0.50000000  0.00000000  0.35757062
   0.50000000  0.50000000  0.49399506
   0.00000000  0.00000000  0.54347317
   0.25000000  0.25000000  0.54347317
   0.00000000  0.00000000  0.49399506
   0.25000000  0.25000000  0.59295127
   0.50000000  0.00000000  0.71664653
   0.25000000  0.75000000  0.61769032
   0.75000000  0.25000000  0.66716843
   0.75000000  0.75000000  0.49399506
   0.00000000  0.50000000  0.56821222
   0.50000000  0.00000000  0.61769032
   0.00000000  0.00000000  0.69190748
   0.00000000  0.50000000  0.51873411
   0.50000000  0.50000000  0.64242938
   0.25000000  0.25000000  0.34556075
   0.25000000  0.75000000  0.56821222
   0.00000000  0.00000000  0.59295127
   0.25000000  0.25000000  0.64242938
   0.00000000  0.50000000  0.71664653
   0.50000000  0.00000000  0.51873411
   0.75000000  0.75000000  0.69190748
   0.75000000  0.75000000  0.54347317
   0.75000000  0.25000000  0.56821222
   0.25000000  0.75000000  0.66716843
   0.00000000  0.50000000  0.61769032
   0.25000000  0.75000000  0.37029980
   0.50000000  0.50000000  0.44451696
   0.00000000  0.50000000  0.66716843
   0.50000000  0.50000000  0.54347317
   0.00000000  0.50000000  0.37029980
   0.25000000  0.75000000  0.41977790
   0.00000000  0.00000000  0.64242938
   0.25000000  0.25000000  0.69190748
   0.25000000  0.75000000  0.46925601
   0.00000000  0.50000000  0.41977790
   0.50000000  0.00000000  0.41977790
   0.75000000  0.25000000  0.61769032
   0.00000000  0.00000000  0.39503885
   0.50000000  0.00000000  0.37029980
   0.75000000  0.25000000  0.41977790
   0.25000000  0.75000000  0.71664653
   0.75000000  0.75000000  0.39503885
   0.50000000  0.50000000  0.34556075
   0.25000000  0.25000000  0.44451696
   0.25000000  0.25000000  0.39503885
   0.50000000  0.50000000  0.39503885
   0.75000000  0.75000000  0.44451696
   0.75000000  0.25000000  0.51873411
   0.50000000  0.00000000  0.46925601
   0.50000000  0.50000000  0.69190748
   0.75000000  0.75000000  0.34556075
   0.75000000  0.25000000  0.71664653
   0.25000000  0.75000000  0.51873411
   0.00000000  0.50000000  0.46925601
   0.50000000  0.00000000  0.66716843
   0.50000000  0.50000000  0.59295127
   0.75000000  0.75000000  0.64242938
   0.25000000  0.25000000  0.49399506
   0.00000000  0.00000000  0.44451696
   0.00000000  0.00000000  0.34556075
   0.75000000  0.75000000  0.59295127
   0.50000000  0.00000000  0.56821222
   0.75000000  0.25000000  0.37029980
   0.75000000  0.25000000  0.46925601
   0.50000000  0.50000000  0.61618448
   0.25000000  0.25000000  0.61618448
   0.00000000  0.50000000  0.64092353
   0.25000000  0.75000000  0.64092353
   0.50000000  0.00000000  0.64092353
   0.75000000  0.25000000  0.64092353
   0.75000000  0.75000000  0.61618448
   0.00000000  0.00000000  0.66566258
   0.25000000  0.25000000  0.66566258
   0.00000000  0.50000000  0.69040163
   0.25000000  0.75000000  0.69040163
   0.50000000  0.00000000  0.69040163
   0.75000000  0.25000000  0.69040163
   0.00000000  0.00000000  0.61618448
   0.75000000  0.75000000  0.56670637
   0.75000000  0.75000000  0.46775016
   0.75000000  0.25000000  0.59144542
   0.25000000  0.75000000  0.44301111
   0.00000000  0.50000000  0.44301111
   0.25000000  0.25000000  0.41827206
   0.00000000  0.00000000  0.41827206
   0.75000000  0.75000000  0.36879395
   0.50000000  0.50000000  0.36879395
   0.75000000  0.25000000  0.39353301
   0.50000000  0.00000000  0.39353301
   0.25000000  0.75000000  0.39353301
   0.50000000  0.00000000  0.44301111
   0.00000000  0.50000000  0.39353301
   0.00000000  0.00000000  0.36879395
   0.75000000  0.75000000  0.31931585
   0.50000000  0.50000000  0.31931585
   0.75000000  0.25000000  0.34405490
   0.50000000  0.00000000  0.34405490
   0.25000000  0.75000000  0.34405490
   0.00000000  0.50000000  0.34405490
   0.25000000  0.25000000  0.31931585
   0.00000000  0.00000000  0.31931585
   0.25000000  0.25000000  0.36879395
   0.75000000  0.25000000  0.44301111
   0.50000000  0.50000000  0.41827206
   0.75000000  0.75000000  0.41827206
   0.50000000  0.00000000  0.59144542
   0.25000000  0.75000000  0.59144542
   0.00000000  0.50000000  0.59144542
   0.25000000  0.25000000  0.56670637
   0.00000000  0.00000000  0.56670637
   0.75000000  0.75000000  0.51722827
   0.50000000  0.50000000  0.51722827
   0.75000000  0.25000000  0.54196732
   0.50000000  0.00000000  0.54196732
   0.25000000  0.75000000  0.54196732
   0.00000000  0.50000000  0.54196732
   0.25000000  0.25000000  0.51722827
   0.00000000  0.00000000  0.51722827
   0.50000000  0.50000000  0.66566258
   0.50000000  0.50000000  0.46775016
   0.75000000  0.25000000  0.49248921
   0.50000000  0.00000000  0.49248921
   0.25000000  0.75000000  0.49248921
   0.00000000  0.50000000  0.49248921
   0.25000000  0.25000000  0.46775016
   0.00000000  0.00000000  0.46775016
   0.50000000  0.50000000  0.56670637
   0.75000000  0.75000000  0.66566258
 
 position of ions in cartesian coordinates  (Angst):
 -27.22781789-18.91932062 47.93859130
 -16.52525299 -6.42491578 35.71545760
 -17.31009222 -7.60346240 32.22313369
 -16.52525299-10.84941632 33.96929565
 -17.31009222-12.02796294 30.47697174
  -9.00493913 -4.35750848 30.47697174
  -9.78977836 -5.53605510 26.98464782
 -25.24427275-17.54104908 44.44626738
 -24.45943353-16.36250246 47.93859130
 -21.27718249-10.36000547 39.20778152
 -10.98848427-10.16028056 32.22313369
 -11.77332349-11.33882718 28.73080978
 -14.54170786 -5.04664425 32.22313369
 -15.32654709 -6.22519087 28.73080978
 -22.47588839-14.98423093 44.44626738
 -14.54170786 -9.47114479 30.47697174
 -15.32654709-10.64969141 26.98464782
 -25.24427275-13.11654854 46.19242934
 -16.93911967 -9.87059462 44.44626738
 -17.72395890-11.04914124 40.95394347
 -13.75686863-12.71709871 32.22313369
 -12.97202940-11.53855209 35.71545760
 -20.49234326-13.60595939 40.95394347
 -21.27718249-14.78450601 37.46161956
 -23.26072762-11.73827700 42.70010543
 -22.47588839-10.55973038 46.19242934
 -12.97202940 -7.11405155 37.46161956
 -13.75686863 -8.29259817 33.96929565
 -14.95557453-12.91682363 39.20778152
 -15.74041376-14.09537025 35.71545760
 -24.45943353-11.93800192 49.68475325
 -18.50879812 -7.80318732 39.20778152
 -19.70750403-16.85191332 42.70010543
 -18.92266480-15.67336669 46.19242934
 -18.50879812-12.22768786 37.46161956
 -19.29363735-13.40623448 33.96929565
 -10.98848427 -5.73578001 33.96929565
 -11.77332349 -6.91432663 30.47697174
 -17.72395890-15.47364178 39.20778152
 -16.93911967-14.29509516 42.70010543
 -19.29363735 -8.98173394 35.71545760
  -7.02139400 -2.97923694 26.98464782
 -20.49234326 -9.18145885 42.70010543
  -5.03784886 -1.60096541 23.49232391
 -21.69104916-13.80568431 47.93859130
  -7.80623323 -4.15778356 23.49232391
  -7.02139400 -7.40373749 25.23848587
 -23.67459430-19.60845638 49.68475325
 -13.34300195 -9.27141988 23.49232391
 -19.70750403-12.42741277 44.44626738
 -18.92266480-11.24886615 47.93859130
 -12.55816272 -8.09287325 26.98464782
 -10.57461759 -2.29010118 25.23848587
 -14.95557453 -8.49232308 40.95394347
 -21.69104916-18.23018485 46.19242934
 -13.34300195 -4.84691933 25.23848587
 -12.55816272 -3.66837271 28.73080978
 -27.22781789-14.49482007 49.68475325
 -20.90620993-17.05163823 49.68475325
 -10.57461759 -6.71460172 23.49232391
 -15.74041376 -9.67086970 37.46161956
 -23.26072762-16.16277755 40.95394347
  -9.00493913 -8.78200902 28.73080978
  -9.78977836 -9.96055564 25.23848587
 -14.26717299 -8.64718449 34.86776179
 -21.78748685-15.13909234 38.36008570
 -19.01910249-12.58227418 38.36008570
 -19.80394172-13.76082080 34.86776179
 -21.00264762-13.96054572 41.85240961
 -24.18489866-19.96304271 50.58321939
 -21.00264762 -9.53604518 43.59857157
 -19.43296917-16.02795302 47.09089548
 -11.49878863 -6.09036634 34.86776179
 -21.78748685-10.71459180 40.10624765
 -20.21780839-17.20649964 43.59857157
 -27.73812225-19.27390694 48.83705743
 -19.80394172 -9.33632026 36.61392374
 -20.21780839-12.78199910 45.34473352
 -11.08492195 -7.06918805 24.39079005
 -19.01910249 -8.15777364 40.10624765
 -23.77103199-16.51736387 41.85240961
 -22.98619276-15.33881725 45.34473352
 -27.73812225-14.84940640 50.58321939
 -16.25071813-14.44995657 36.61392374
 -19.43296917-11.60345248 48.83705743
 -13.48233376 -7.46863787 38.36008570
 -15.46587890-13.27140995 40.10624765
 -22.98619276-10.91431671 47.09089548
 -23.77103199-12.09286333 43.59857157
 -11.08492195 -2.64468750 26.13695201
 -12.28362786 -7.26891296 31.37543787
 -25.75457712-13.47113486 47.09089548
 -16.25071813-10.02545603 38.36008570
 -13.85330632 -5.20150566 26.13695201
 -13.06846709 -4.02295904 29.62927592
 -25.75457712-17.89563541 45.34473352
 -24.96973789-16.71708879 48.83705743
 -15.05201222 -5.40123057 33.12159983
 -15.83685145 -6.57977719 29.62927592
 -12.28362786-11.69341350 29.62927592
 -17.44942403-14.64968149 43.59857157
 -15.83685145-11.00427774 27.88311396
 -10.30008273-10.31514197 26.13695201
  -9.51524350 -9.13659535 29.62927592
 -24.96973789-12.29258824 50.58321939
  -7.53169836 -3.33382327 27.88311396
  -8.31653759 -4.51236989 24.39079005
 -15.05201222 -9.82573111 31.37543787
 -13.06846709 -8.44745958 27.88311396
 -10.30008273 -5.89064142 27.88311396
  -9.51524350 -4.71209480 31.37543787
 -13.48233376-11.89313842 36.61392374
 -14.26717299-13.07168504 33.12159983
 -22.20135353-14.16027063 48.83705743
  -5.54815323 -1.95555174 24.39079005
 -21.41651430-17.40622455 50.58321939
 -17.03555736 -6.77950211 36.61392374
 -17.82039658 -7.95804873 33.12159983
 -22.20135353-18.58477118 47.09089548
 -18.23426326-11.40372756 41.85240961
 -17.44942403-10.22518094 45.34473352
 -17.03555736-11.20400265 34.86776179
 -17.82039658-12.38254927 31.37543787
 -13.85330632 -9.62600620 24.39079005
 -15.46587890 -8.84690941 41.85240961
 -18.23426326-15.82822811 40.10624765
  -7.53169836 -7.75832381 26.13695201
 -11.49878863-10.51486688 33.12159983
 -19.16566742-12.05091618 43.49228407
 -21.93405178-14.60773434 43.49228407
 -24.70243614-12.74005195 45.23844603
 -21.93405178-10.18323379 45.23844603
 -21.14921255-17.85368826 45.23844603
 -18.38082819-15.29687010 45.23844603
 -16.39728305 -9.49409803 43.49228407
 -26.68598127-18.54282403 46.98460798
 -23.91759691-15.98600587 46.98460798
 -26.68598127-14.11832348 48.73076994
 -23.91759691-11.56150533 48.73076994
 -23.13275768-19.23195979 48.73076994
 -20.36437332-16.67514164 48.73076994
 -24.70243614-17.16455249 43.49228407
 -14.41373792 -8.11582649 39.99996016
 -10.44664765 -5.35928342 33.01531233
 -16.39728305-13.91859857 41.74612211
 -13.99987124 -4.67014766 31.26915038
 -16.76825561 -7.22696581 31.26915038
 -13.99987124 -9.09464820 29.52298842
 -16.76825561-11.65146635 29.52298842
  -6.47955738 -2.60274035 26.03066451
  -9.24794175 -5.15955851 26.03066451
  -8.46310252 -8.40551243 27.77682647
 -11.23148688-10.96233059 27.77682647
 -12.01632611 -3.29187612 27.77682647
 -13.21503201-12.34060212 31.26915038
 -14.78471047 -5.84869428 27.77682647
 -14.78471047-10.27319482 26.03066451
  -4.49601225 -1.22446882 22.53834060
  -7.26439661 -3.78128697 22.53834060
  -6.47955738 -7.02724090 24.28450255
  -9.24794175 -9.58405905 24.28450255
 -10.03278098 -1.91360459 24.28450255
 -12.80116534 -4.47042274 24.28450255
 -10.03278098 -6.33810513 22.53834060
 -12.80116534 -8.89492328 22.53834060
 -12.01632611 -7.71637666 26.03066451
 -10.44664765 -9.78378397 31.26915038
 -11.23148688 -6.53783004 29.52298842
  -8.46310252 -3.98101189 29.52298842
 -19.16566742-16.47541672 41.74612211
 -19.95050664 -8.80496226 41.74612211
 -22.71889101-11.36178041 41.74612211
 -19.95050664-13.22946280 39.99996016
 -22.71889101-15.78628096 39.99996016
 -12.43019279 -6.73755496 36.50763625
 -15.19857715 -9.29437311 36.50763625
 -14.41373792-12.54032703 38.25379820
 -17.18212228-15.09714519 38.25379820
 -17.96696151 -7.42669072 38.25379820
 -20.73534587 -9.98350888 38.25379820
 -17.96696151-11.85119127 36.50763625
 -20.73534587-14.40800942 36.50763625
 -21.14921255-13.42918772 46.98460798
 -13.21503201 -7.91610158 33.01531233
 -12.43019279-11.16205550 34.76147429
 -15.19857715-13.71887366 34.76147429
 -15.98341638 -6.04841919 34.76147429
 -18.75180074 -8.60523734 34.76147429
 -15.98341638-10.47291973 33.01531233
 -18.75180074-13.02973789 33.01531233
 -17.18212228-10.67264465 39.99996016
 -18.38082819-10.87236956 46.98460798
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  402467
 k-point   2 :   0.2000 0.0000 0.0000  plane waves:  402416
 k-point   3 :   0.4000 0.0000 0.0000  plane waves:  402262
 k-point   4 :   0.0000 0.2000 0.0000  plane waves:  402348
 k-point   5 :   0.2000 0.2000 0.0000  plane waves:  402393
 k-point   6 :   0.4000 0.2000 0.0000  plane waves:  402487
 k-point   7 :  -0.4000 0.2000 0.0000  plane waves:  402320
 k-point   8 :  -0.2000 0.2000 0.0000  plane waves:  402261
 k-point   9 :   0.0000 0.4000 0.0000  plane waves:  402236
 k-point  10 :   0.2000 0.4000 0.0000  plane waves:  402178
 k-point  11 :   0.4000 0.4000 0.0000  plane waves:  402273
 k-point  12 :  -0.4000 0.4000 0.0000  plane waves:  402207
 k-point  13 :  -0.2000 0.4000 0.0000  plane waves:  402172

 maximum and minimum number of plane-waves per node :     50405    50204

 maximum number of plane-waves:    402487
 maximum index in each direction: 
   IXMAX=   22   IYMAX=   25   IZMAX=  209
   IXMIN=  -22   IYMIN=  -25   IZMIN= -209


 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 MPI-rank0  1699017. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     280048. kBytes
   fftplans  :     103727. kBytes
   grid      :     183036. kBytes
   one-center:         73. kBytes
   wavefun   :    1102133. kBytes
 
     INWAV:  cpu time    124.2315: real time    124.8988
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 45   NGY = 51   NGZ =419
  (NGX  =180   NGY  =216   NGZ  =***)
  gives a total of 961605 points

 initial charge density was supplied:
 number of electron     639.9999988 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges           705 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.095
 Maximum number of real-space cells 6x 5x 1
 Maximum number of reciprocal cells 2x 2x11

    FEWALD:  cpu time      0.0550: real time      0.0552


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.8445: real time      0.8494
    SETDIJ:  cpu time      0.0089: real time      0.0096
     EDDAV:  cpu time    255.4676: real time    257.5481
       DOS:  cpu time      0.0048: real time      0.0050
    CHARGE:  cpu time      8.7571: real time      8.8144
    MIXING:  cpu time      0.0369: real time      0.0375
    --------------------------------------------
      LOOP:  cpu time    265.1198: real time    267.2639

 eigenvalue-minimisations  : 12588
 total energy-change (2. order) :-0.1265891E+04  (-0.7945131E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7803936 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.103992      1.461965     -3.704389 electrons x Angstroem
 Tr[quadrupol]    -11308.992774

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370227 eV
 added-field ion interaction         87.933148 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.40290E-02    rms(broyden)= 0.40290E-02
  rms(prec ) = 0.55868E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.47678796
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.87419812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33226147
  PAW double counting   =     57642.51895653   -57775.43253573
  entropy T*S    EENTRO =        -0.22840702
  eigenvalues    EBANDS =     -7762.00335345
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.89087815 eV

  energy without entropy =    -1265.66247113  energy(sigma->0) =    -1265.77667464


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




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


    POTLOK:  cpu time      0.8336: real time      0.8385
    SETDIJ:  cpu time      0.0098: real time      0.0099
     EDDAV:  cpu time    254.8573: real time    257.0184
       DOS:  cpu time      0.0081: real time      0.0081
    CHARGE:  cpu time      8.7106: real time      8.7719
    MIXING:  cpu time      0.0384: real time      0.0390
    --------------------------------------------
      LOOP:  cpu time    264.4578: real time    266.6859

 eigenvalue-minimisations  : 12672
 total energy-change (2. order) :-0.2033930E-02  (-0.2974990E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7691995 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.107872      1.464661     -3.711221 electrons x Angstroem
 Tr[quadrupol]    -11309.030053

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.371593 eV
 added-field ion interaction         88.095307 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.32626E-01    rms(broyden)= 0.32626E-01
  rms(prec ) = 0.43301E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.0944
  0.0944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.63758013
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863537.30276846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.34736937
  PAW double counting   =     57643.52280425   -57776.43772216
  entropy T*S    EENTRO =        -0.24735058
  eigenvalues    EBANDS =     -7761.73243484
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.89291208 eV

  energy without entropy =    -1265.64556150  energy(sigma->0) =    -1265.76923679


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




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


    POTLOK:  cpu time      0.8344: real time      0.8390
    SETDIJ:  cpu time      0.0102: real time      0.0103
     EDDAV:  cpu time    247.7979: real time    250.0643
       DOS:  cpu time      0.0088: real time      0.0089
    CHARGE:  cpu time      8.7135: real time      8.7728
    MIXING:  cpu time      0.0388: real time      0.0391
    --------------------------------------------
      LOOP:  cpu time    257.4037: real time    259.7343

 eigenvalue-minimisations  : 12172
 total energy-change (2. order) : 0.1999971E-02  (-0.1882531E-03)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7787836 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.104826      1.462544     -3.705857 electrons x Angstroem
 Tr[quadrupol]    -11309.007018

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370520 eV
 added-field ion interaction         87.967992 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.36102E-02    rms(broyden)= 0.36098E-02
  rms(prec ) = 0.37142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2003
  0.2886  0.1120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.51133769
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.98170835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33342721
  PAW double counting   =     57642.69731355   -57775.61106932
  entropy T*S    EENTRO =        -0.23145518
  eigenvalues    EBANDS =     -7761.92836792
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.89091211 eV

  energy without entropy =    -1265.65945693  energy(sigma->0) =    -1265.77518452


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




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


    POTLOK:  cpu time      0.8362: real time      0.8418
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    224.6269: real time    226.7950
       DOS:  cpu time      0.0064: real time      0.0065
    CHARGE:  cpu time      8.6667: real time      8.7594
    MIXING:  cpu time      0.0388: real time      0.0393
    --------------------------------------------
      LOOP:  cpu time    234.1817: real time    236.4488

 eigenvalue-minimisations  : 10744
 total energy-change (2. order) : 0.1825450E-04  (-0.9123943E-05)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7790217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.104740      1.462484     -3.705706 electrons x Angstroem
 Tr[quadrupol]    -11309.004936

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370490 eV
 added-field ion interaction         87.964407 eV  (added to PSCEN)


 Broyden mixing:
  rms(total) = 0.15324E-02    rms(broyden)= 0.15323E-02
  rms(prec ) = 0.15944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3888
  0.7971  0.1066  0.2629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.50778280
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.94666041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33236652
  PAW double counting   =     57642.69225064   -57775.60589781
  entropy T*S    EENTRO =        -0.23087078
  eigenvalues    EBANDS =     -7761.95947501
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.89089386 eV

  energy without entropy =    -1265.66002307  energy(sigma->0) =    -1265.77545847


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




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


    POTLOK:  cpu time      0.8385: real time      0.8434
    SETDIJ:  cpu time      0.0067: real time      0.0067
     EDDAV:  cpu time    211.2917: real time    213.2135
       DOS:  cpu time      0.0026: real time      0.0027
    --------------------------------------------
      LOOP:  cpu time    212.1395: real time    214.0663

 eigenvalue-minimisations  :  9792
 total energy-change (2. order) : 0.5691545E-06  (-0.9743325E-06)
 number of electron     639.9999988 magnetization 
 augmentation part       18.7790217 magnetization 

 DIPCOR: dipole corrections for dipol
 direction  3 min pos     1,
 dipolmoment           2.104778      1.462511     -3.705773 electrons x Angstroem
 Tr[quadrupol]    -11309.007247

 energy correction for charged system         0.000000 eV
 dipol+quadrupol energy correction           -0.370503 eV
 added-field ion interaction         87.965995 eV  (added to PSCEN)


 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       365.50935788
  Ewald energy   TEWEN  =    840373.15860652
  -Hartree energ DENC   =   -863536.94691914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2279.33163527
  PAW double counting   =     57642.67682523   -57775.59044589
  entropy T*S    EENTRO =        -0.23082475
  eigenvalues    EBANDS =     -7761.96013211
  atomic energy  EATOM  =     27148.16100370
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1265.89089329 eV

  energy without entropy =    -1265.66006854  energy(sigma->0) =    -1265.77548091


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -62.7054       2 -59.1724       3 -58.2283       4 -58.7015       5 -57.7611
       6 -57.7611       7 -56.8530       8 -61.5371       9 -62.7054      10 -60.1143
      11 -58.2283      12 -57.2740      13 -58.2283      14 -57.2740      15 -61.5371
      16 -57.7611      17 -56.8530      18 -61.9746      19 -61.5371      20 -60.5862
      21 -58.2283      22 -59.1724      23 -60.5862      24 -59.6438      25 -61.0529
      26 -61.9746      27 -59.6438      28 -58.7015      29 -60.1143      30 -59.1724
      31 -62.9418      32 -60.1143      33 -61.0529      34 -61.9746      35 -59.6438
      36 -58.7015      37 -58.7015      38 -57.7611      39 -60.1143      40 -61.0529
      41 -59.1724      42 -56.8530      43 -61.0529      44 -56.2867      45 -62.7054
      46 -56.2867      47 -56.2323      48 -62.9418      49 -56.2867      50 -61.5371
      51 -62.7054      52 -56.8530      53 -56.2322      54 -60.5862      55 -61.9746
      56 -56.2323      57 -57.2740      58 -62.9418      59 -62.9418      60 -56.2867
      61 -59.6438      62 -60.5862      63 -57.2740      64 -56.2323      65 -42.6077
      66 -43.5498      67 -43.5498      68 -42.6077      69 -44.4926      70 -47.1036
      71 -44.9561      72 -45.8667      73 -42.6077      74 -44.0198      75 -44.9561
      76 -46.7943      77 -43.0785      78 -45.4511      79 -39.9217      80 -44.0198
      81 -44.4926      82 -45.4511      83 -47.1036      84 -43.0785      85 -46.7943
      86 -43.5498      87 -44.0198      88 -45.8667      89 -44.9561      90 -40.1572
      91 -41.6664      92 -45.8667      93 -43.5498      94 -40.1572      95 -41.1850
      96 -45.4511      97 -46.7943      98 -42.1352      99 -41.1850     100 -41.1850
     101 -44.9561     102 -40.7427     103 -40.1572     104 -41.1850     105 -47.1036
     106 -40.7427     107 -39.9217     108 -41.6664     109 -40.7427     110 -40.7427
     111 -41.6664     112 -43.0785     113 -42.1352     114 -46.7943     115 -39.9217
     116 -47.1036     117 -43.0785     118 -42.1352     119 -45.8667     120 -44.4926
     121 -45.4511     122 -42.6077     123 -41.6664     124 -39.9217     125 -44.4926
     126 -44.0198     127 -40.1572     128 -42.1352     129 -75.1188     130 -75.1188
     131 -75.5596     132 -75.5596     133 -75.5596     134 -75.5596     135 -75.1188
     136 -76.1807     137 -76.1807     138 -76.4047     139 -76.4047     140 -76.4047
     141 -76.4047     142 -75.1188     143 -74.1698     144 -72.2854     145 -74.6371
     146 -71.8122     147 -71.8122     148 -71.3451     149 -71.3451     150 -70.4399
     151 -70.4399     152 -70.8584     153 -70.8584     154 -70.8584     155 -71.8122
     156 -70.8584     157 -70.4399     158 -69.8885     159 -69.8885     160 -69.8417
     161 -69.8417     162 -69.8417     163 -69.8417     164 -69.8885     165 -69.8885
     166 -70.4399     167 -71.8122     168 -71.3451     169 -71.3451     170 -74.6371
     171 -74.6371     172 -74.6371     173 -74.1698     174 -74.1698     175 -73.2276
     176 -73.2276     177 -73.6981     178 -73.6981     179 -73.6981     180 -73.6981
     181 -73.2276     182 -73.2276     183 -76.1807     184 -72.2854     185 -72.7563
     186 -72.7563     187 -72.7563     188 -72.7563     189 -72.2854     190 -72.2854
     191 -74.1698     192 -76.1807
 
 
 
 E-fermi :  -4.3779     XC(G=0):  -3.1631     alpha+bet : -1.9574

 Fermi energy:        -4.3779378244

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6408      2.00000
      2     -25.6009      2.00000
      3     -25.6009      2.00000
      4     -25.5695      2.00000
      5     -25.3565      2.00000
      6     -25.3274      2.00000
      7     -25.3274      2.00000
      8     -25.2930      2.00000
      9     -24.7354      2.00000
     10     -24.7017      2.00000
     11     -24.7017      2.00000
     12     -24.6693      2.00000
     13     -24.2902      2.00000
     14     -24.2579      2.00000
     15     -24.2579      2.00000
     16     -24.2249      2.00000
     17     -23.8094      2.00000
     18     -23.7767      2.00000
     19     -23.7767      2.00000
     20     -23.7439      2.00000
     21     -23.3418      2.00000
     22     -23.3093      2.00000
     23     -23.3093      2.00000
     24     -23.2765      2.00000
     25     -22.8702      2.00000
     26     -22.8376      2.00000
     27     -22.8376      2.00000
     28     -22.8048      2.00000
     29     -22.3997      2.00000
     30     -22.3671      2.00000
     31     -22.3671      2.00000
     32     -22.3343      2.00000
     33     -21.9283      2.00000
     34     -21.8958      2.00000
     35     -21.8958      2.00000
     36     -21.8630      2.00000
     37     -21.4574      2.00000
     38     -21.4249      2.00000
     39     -21.4249      2.00000
     40     -21.3920      2.00000
     41     -20.9843      2.00000
     42     -20.9518      2.00000
     43     -20.9518      2.00000
     44     -20.9190      2.00000
     45     -20.5167      2.00000
     46     -20.4843      2.00000
     47     -20.4843      2.00000
     48     -20.4514      2.00000
     49     -20.0308      2.00000
     50     -19.9980      2.00000
     51     -19.9980      2.00000
     52     -19.9654      2.00000
     53     -19.6050      2.00000
     54     -19.5734      2.00000
     55     -19.5734      2.00000
     56     -19.5400      2.00000
     57     -19.0253      2.00000
     58     -18.9728      2.00000
     59     -18.9728      2.00000
     60     -18.9582      2.00000
     61     -18.9550      2.00000
     62     -18.9530      2.00000
     63     -18.9530      2.00000
     64     -18.9090      2.00000
     65     -17.3306      2.00000
     66     -17.3228      2.00000
     67     -17.3225      2.00000
     68     -17.3225      2.00000
     69     -17.0555      2.00000
     70     -17.0555      2.00000
     71     -17.0473      2.00000
     72     -17.0430      2.00000
     73     -16.3744      2.00000
     74     -16.3744      2.00000
     75     -16.3706      2.00000
     76     -16.3490      2.00000
     77     -15.9522      2.00000
     78     -15.9522      2.00000
     79     -15.9484      2.00000
     80     -15.9258      2.00000
     81     -15.4579      2.00000
     82     -15.4579      2.00000
     83     -15.4533      2.00000
     84     -15.4305      2.00000
     85     -14.9948      2.00000
     86     -14.9948      2.00000
     87     -14.9903      2.00000
     88     -14.9674      2.00000
     89     -14.5215      2.00000
     90     -14.5215      2.00000
     91     -14.5170      2.00000
     92     -14.4940      2.00000
     93     -14.0516      2.00000
     94     -14.0516      2.00000
     95     -14.0471      2.00000
     96     -14.0242      2.00000
     97     -13.5802      2.00000
     98     -13.5802      2.00000
     99     -13.5757      2.00000
    100     -13.5527      2.00000
    101     -13.1094      2.00000
    102     -13.1094      2.00000
    103     -13.1048      2.00000
    104     -13.0819      2.00000
    105     -12.6366      2.00000
    106     -12.6366      2.00000
    107     -12.6321      2.00000
    108     -12.6091      2.00000
    109     -12.1686      2.00000
    110     -12.1686      2.00000
    111     -12.1640      2.00000
    112     -12.1489      2.00000
    113     -12.1489      2.00000
    114     -12.1412      2.00000
    115     -12.1212      2.00000
    116     -12.0305      2.00000
    117     -12.0229      2.00000
    118     -11.9780      2.00000
    119     -11.8555      2.00000
    120     -11.8555      2.00000
    121     -11.8288      2.00000
    122     -11.7324      2.00000
    123     -11.6835      2.00000
    124     -11.6835      2.00000
    125     -11.6791      2.00000
    126     -11.6688      2.00000
    127     -11.6554      2.00000
    128     -11.6165      2.00000
    129     -11.6165      2.00000
    130     -11.5642      2.00000
    131     -11.5642      2.00000
    132     -11.5573      2.00000
    133     -11.3329      2.00000
    134     -11.3047      2.00000
    135     -11.3047      2.00000
    136     -11.2809      2.00000
    137     -11.2480      2.00000
    138     -11.2480      2.00000
    139     -11.2433      2.00000
    140     -11.2383      2.00000
    141     -11.2213      2.00000
    142     -11.2212      2.00000
    143     -11.2212      2.00000
    144     -11.1176      2.00000
    145     -11.1176      2.00000
    146     -11.1146      2.00000
    147     -11.0249      2.00000
    148     -10.9763      2.00000
    149     -10.9705      2.00000
    150     -10.8389      2.00000
    151     -10.7418      2.00000
    152     -10.7155      2.00000
    153     -10.7155      2.00000
    154     -10.6535      2.00000
    155     -10.6535      2.00000
    156     -10.6362      2.00000
    157     -10.6184      2.00000
    158     -10.6168      2.00000
    159     -10.6168      2.00000
    160     -10.6136      2.00000
    161     -10.6136      2.00000
    162     -10.5795      2.00000
    163     -10.5777      2.00000
    164     -10.5072      2.00000
    165     -10.3977      2.00000
    166     -10.3977      2.00000
    167     -10.3925      2.00000
    168     -10.3654      2.00000
    169     -10.3348      2.00000
    170     -10.3258      2.00000
    171     -10.2504      2.00000
    172     -10.2425      2.00000
    173     -10.2425      2.00000
    174     -10.1946      2.00000
    175     -10.1946      2.00000
    176     -10.1517      2.00000
    177     -10.1473      2.00000
    178     -10.1473      2.00000
    179     -10.0889      2.00000
    180     -10.0242      2.00000
    181      -9.8907      2.00000
    182      -9.8579      2.00000
    183      -9.7807      2.00000
    184      -9.7660      2.00000
    185      -9.7660      2.00000
    186      -9.7174      2.00000
    187      -9.7174      2.00000
    188      -9.6812      2.00000
    189      -9.6731      2.00000
    190      -9.6731      2.00000
    191      -9.6224      2.00000
    192      -9.5552      2.00000
    193      -9.4066      2.00000
    194      -9.3851      2.00000
    195      -9.3088      2.00000
    196      -9.2961      2.00000
    197      -9.2961      2.00000
    198      -9.2485      2.00000
    199      -9.2485      2.00000
    200      -9.2098      2.00000
    201      -9.2032      2.00000
    202      -9.2032      2.00000
    203      -9.1500      2.00000
    204      -9.0836      2.00000
    205      -8.9397      2.00000
    206      -8.9148      2.00000
    207      -8.8383      2.00000
    208      -8.8249      2.00000
    209      -8.8249      2.00000
    210      -8.7771      2.00000
    211      -8.7771      2.00000
    212      -8.7391      2.00000
    213      -8.7322      2.00000
    214      -8.7322      2.00000
    215      -8.6796      2.00000
    216      -8.6129      2.00000
    217      -8.4678      2.00000
    218      -8.4438      2.00000
    219      -8.3670      2.00000
    220      -8.3538      2.00000
    221      -8.3538      2.00000
    222      -8.3062      2.00000
    223      -8.3062      2.00000
    224      -8.2677      2.00000
    225      -8.2612      2.00000
    226      -8.2612      2.00000
    227      -8.2077      2.00000
    228      -8.1415      2.00000
    229      -7.9973      2.00000
    230      -7.9727      2.00000
    231      -7.8963      2.00000
    232      -7.8831      2.00000
    233      -7.8831      2.00000
    234      -7.8353      2.00000
    235      -7.8353      2.00000
    236      -7.7973      2.00000
    237      -7.7903      2.00000
    238      -7.7903      2.00000
    239      -7.7378      2.00000
    240      -7.6706      2.00000
    241      -7.5259      2.00000
    242      -7.5012      2.00000
    243      -7.4227      2.00000
    244      -7.4093      2.00000
    245      -7.4093      2.00000
    246      -7.3623      2.00000
    247      -7.3623      2.00000
    248      -7.3221      2.00000
    249      -7.3175      2.00000
    250      -7.3175      2.00000
    251      -7.2607      2.00000
    252      -7.1970      2.00000
    253      -7.0550      2.00000
    254      -7.0297      2.00000
    255      -6.9557      2.00000
    256      -6.9429      2.00000
    257      -6.9429      2.00000
    258      -6.8933      2.00000
    259      -6.8933      2.00000
    260      -6.8578      2.00000
    261      -6.8483      2.00000
    262      -6.8483      2.00000
    263      -6.8020      2.00000
    264      -6.7296      2.00000
    265      -6.5817      2.00000
    266      -6.5558      2.00000
    267      -6.4671      2.00000
    268      -6.4580      2.00000
    269      -6.4580      2.00000
    270      -6.4088      2.00000
    271      -6.4088      2.00000
    272      -6.3577      2.00000
    273      -6.3577      2.00000
    274      -6.3495      2.00000
    275      -6.2773      2.00000
    276      -6.2290      2.00000
    277      -6.1141      2.00000
    278      -6.0808      2.00000
    279      -6.0187      2.00000
    280      -5.9996      2.00000
    281      -5.9996      2.00000
    282      -5.9384      2.00000
    283      -5.9384      2.00000
    284      -5.9160      2.00000
    285      -5.8989      2.00000
    286      -5.8989      2.00000
    287      -5.8793      2.00000
    288      -5.7964      2.00000
    289      -5.6249      2.00000
    290      -5.5696      2.00000
    291      -5.5335      2.00000
    292      -5.5335      2.00000
    293      -5.4800      2.00000
    294      -5.4708      2.00000
    295      -5.4708      2.00000
    296      -5.2106      2.00000
    297      -5.2056      2.00000
    298      -5.1846      2.00000
    299      -5.1846      2.00000
    300      -5.0783      2.00000
    301      -5.0519      2.00000
    302      -4.9699      2.00000
    303      -4.9246      2.00000
    304      -4.8858      2.00000
    305      -4.8858      2.00000
    306      -4.8247      2.00000
    307      -4.8247      2.00000
    308      -4.7632      2.00000
    309      -4.7456      2.00000
    310      -4.7435      2.00000
    311      -4.7435      2.00000
    312      -4.5723      1.99401
    313      -4.5512      1.98572
    314      -4.5512      1.98572
    315      -4.4884      1.88190
    316      -4.4758      1.83359
    317      -4.4758      1.83357
    318      -4.4612      1.76109
    319      -4.4580      1.74234
    320      -4.4093      1.34250
    321      -4.3718      0.93029
    322      -4.2762      0.15019
    323      -4.2762      0.15019
    324      -4.0865      0.00004
    325      -3.9517      0.00000
    326      -3.7832      0.00000
    327      -3.7790      0.00000
    328      -3.7790      0.00000
    329      -3.7544      0.00000
    330      -3.4787      0.00000
    331      -3.4492      0.00000
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    333      -3.4253      0.00000
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    335      -3.3505      0.00000
    336      -3.2779      0.00000
    337      -3.2236      0.00000
    338      -3.0144      0.00000
    339      -2.9492      0.00000
    340      -2.7846      0.00000
    341      -2.7332      0.00000
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    355      -2.2120      0.00000
    356      -2.1572      0.00000
    357      -2.1159      0.00000
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    359      -2.1093      0.00000
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    361      -1.9865      0.00000
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    363      -1.9696      0.00000
    364      -1.8322      0.00000
    365      -1.7362      0.00000
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    367      -1.6576      0.00000
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    371      -1.5595      0.00000
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    373      -1.4943      0.00000
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    376      -1.4088      0.00000
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    379      -1.2711      0.00000
    380      -1.1951      0.00000
    381      -1.1951      0.00000
    382      -1.1728      0.00000
    383      -1.1728      0.00000
    384      -1.1452      0.00000
    385      -1.1392      0.00000
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    418      -0.0765      0.00000
    419      -0.0284      0.00000
    420      -0.0274      0.00000

 k-point     2 :       0.2000    0.0000    0.0000
  band No.  band energies     occupation 
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      2     -25.6114      2.00000
      3     -25.5913      2.00000
      4     -25.5711      2.00000
      5     -25.3554      2.00000
      6     -25.3376      2.00000
      7     -25.3167      2.00000
      8     -25.2946      2.00000
      9     -24.7337      2.00000
     10     -24.7118      2.00000
     11     -24.6916      2.00000
     12     -24.6708      2.00000
     13     -24.2886      2.00000
     14     -24.2681      2.00000
     15     -24.2477      2.00000
     16     -24.2265      2.00000
     17     -23.8078      2.00000
     18     -23.7869      2.00000
     19     -23.7666      2.00000
     20     -23.7455      2.00000
     21     -23.3402      2.00000
     22     -23.3194      2.00000
     23     -23.2991      2.00000
     24     -23.2781      2.00000
     25     -22.8686      2.00000
     26     -22.8478      2.00000
     27     -22.8275      2.00000
     28     -22.8064      2.00000
     29     -22.3981      2.00000
     30     -22.3773      2.00000
     31     -22.3570      2.00000
     32     -22.3359      2.00000
     33     -21.9267      2.00000
     34     -21.9059      2.00000
     35     -21.8856      2.00000
     36     -21.8645      2.00000
     37     -21.4558      2.00000
     38     -21.4350      2.00000
     39     -21.4147      2.00000
     40     -21.3936      2.00000
     41     -20.9828      2.00000
     42     -20.9619      2.00000
     43     -20.9416      2.00000
     44     -20.9206      2.00000
     45     -20.5152      2.00000
     46     -20.4944      2.00000
     47     -20.4741      2.00000
     48     -20.4530      2.00000
     49     -20.0292      2.00000
     50     -20.0081      2.00000
     51     -19.9879      2.00000
     52     -19.9670      2.00000
     53     -19.6035      2.00000
     54     -19.5836      2.00000
     55     -19.5631      2.00000
     56     -19.5416      2.00000
     57     -19.0219      2.00000
     58     -18.9820      2.00000
     59     -18.9697      2.00000
     60     -18.9615      2.00000
     61     -18.9595      2.00000
     62     -18.9560      2.00000
     63     -18.9380      2.00000
     64     -18.9105      2.00000
     65     -17.3303      2.00000
     66     -17.3243      2.00000
     67     -17.3228      2.00000
     68     -17.3219      2.00000
     69     -17.0547      2.00000
     70     -17.0538      2.00000
     71     -17.0478      2.00000
     72     -17.0440      2.00000
     73     -16.3771      2.00000
     74     -16.3718      2.00000
     75     -16.3690      2.00000
     76     -16.3508      2.00000
     77     -15.9553      2.00000
     78     -15.9496      2.00000
     79     -15.9462      2.00000
     80     -15.9275      2.00000
     81     -15.4609      2.00000
     82     -15.4547      2.00000
     83     -15.4519      2.00000
     84     -15.4323      2.00000
     85     -14.9979      2.00000
     86     -14.9917      2.00000
     87     -14.9887      2.00000
     88     -14.9692      2.00000
     89     -14.5246      2.00000
     90     -14.5183      2.00000
     91     -14.5154      2.00000
     92     -14.4958      2.00000
     93     -14.0547      2.00000
     94     -14.0484      2.00000
     95     -14.0456      2.00000
     96     -14.0259      2.00000
     97     -13.5833      2.00000
     98     -13.5770      2.00000
     99     -13.5741      2.00000
    100     -13.5545      2.00000
    101     -13.1124      2.00000
    102     -13.1062      2.00000
    103     -13.1033      2.00000
    104     -13.0837      2.00000
    105     -12.6397      2.00000
    106     -12.6334      2.00000
    107     -12.6305      2.00000
    108     -12.6108      2.00000
    109     -12.1716      2.00000
    110     -12.1654      2.00000
    111     -12.1625      2.00000
    112     -12.1569      2.00000
    113     -12.1430      2.00000
    114     -12.1296      2.00000
    115     -12.1268      2.00000
    116     -12.0495      2.00000
    117     -12.0021      2.00000
    118     -11.9374      2.00000
    119     -11.8638      2.00000
    120     -11.8369      2.00000
    121     -11.8106      2.00000
    122     -11.7367      2.00000
    123     -11.7111      2.00000
    124     -11.6866      2.00000
    125     -11.6804      2.00000
    126     -11.6774      2.00000
    127     -11.6770      2.00000
    128     -11.6572      2.00000
    129     -11.5941      2.00000
    130     -11.5924      2.00000
    131     -11.5556      2.00000
    132     -11.5213      2.00000
    133     -11.4080      2.00000
    134     -11.3271      2.00000
    135     -11.2949      2.00000
    136     -11.2512      2.00000
    137     -11.2458      2.00000
    138     -11.2447      2.00000
    139     -11.2420      2.00000
    140     -11.2258      2.00000
    141     -11.2230      2.00000
    142     -11.2026      2.00000
    143     -11.1938      2.00000
    144     -11.1241      2.00000
    145     -11.1193      2.00000
    146     -11.1030      2.00000
    147     -11.0377      2.00000
    148     -10.9890      2.00000
    149     -10.9573      2.00000
    150     -10.8162      2.00000
    151     -10.7728      2.00000
    152     -10.7285      2.00000
    153     -10.7000      2.00000
    154     -10.6995      2.00000
    155     -10.6439      2.00000
    156     -10.6312      2.00000
    157     -10.6208      2.00000
    158     -10.6190      2.00000
    159     -10.6122      2.00000
    160     -10.6089      2.00000
    161     -10.5886      2.00000
    162     -10.5819      2.00000
    163     -10.5626      2.00000
    164     -10.4962      2.00000
    165     -10.4029      2.00000
    166     -10.3947      2.00000
    167     -10.3895      2.00000
    168     -10.3673      2.00000
    169     -10.3503      2.00000
    170     -10.3268      2.00000
    171     -10.3120      2.00000
    172     -10.2380      2.00000
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    175     -10.1641      2.00000
    176     -10.1584      2.00000
    177     -10.1416      2.00000
    178     -10.1136      2.00000
    179     -10.0999      2.00000
    180     -10.0124      2.00000
    181      -9.9074      2.00000
    182      -9.8415      2.00000
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    184      -9.7685      2.00000
    185      -9.7439      2.00000
    186      -9.7438      2.00000
    187      -9.6903      2.00000
    188      -9.6882      2.00000
    189      -9.6679      2.00000
    190      -9.6332      2.00000
    191      -9.6315      2.00000
    192      -9.5438      2.00000
    193      -9.4236      2.00000
    194      -9.3745      2.00000
    195      -9.3691      2.00000
    196      -9.2965      2.00000
    197      -9.2725      2.00000
    198      -9.2718      2.00000
    199      -9.2202      2.00000
    200      -9.2167      2.00000
    201      -9.1978      2.00000
    202      -9.1638      2.00000
    203      -9.1608      2.00000
    204      -9.0720      2.00000
    205      -8.9566      2.00000
    206      -8.9024      2.00000
    207      -8.8987      2.00000
    208      -8.8260      2.00000
    209      -8.8019      2.00000
    210      -8.8013      2.00000
    211      -8.7493      2.00000
    212      -8.7461      2.00000
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    214      -8.6921      2.00000
    215      -8.6905      2.00000
    216      -8.6014      2.00000
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    220      -8.3547      2.00000
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    230      -7.9605      2.00000
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    232      -7.8841      2.00000
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    240      -7.6591      2.00000
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    250      -7.2790      2.00000
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    256      -6.9438      2.00000
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    263      -6.8060      2.00000
    264      -6.7184      2.00000
    265      -6.5985      2.00000
    266      -6.5484      2.00000
    267      -6.5400      2.00000
    268      -6.4534      2.00000
    269      -6.4317      2.00000
    270      -6.4138      2.00000
    271      -6.3690      2.00000
    272      -6.3581      2.00000
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    275      -6.2897      2.00000
    276      -6.2181      2.00000
    277      -6.1315      2.00000
    278      -6.0639      2.00000
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    280      -6.0068      2.00000
    281      -5.9820      2.00000
    282      -5.9800      2.00000
    283      -5.9216      2.00000
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    286      -5.8872      2.00000
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    290      -5.6308      2.00000
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    294      -5.4545      2.00000
    295      -5.4288      2.00000
    296      -5.2215      2.00000
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    298      -5.1839      2.00000
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    300      -5.0869      2.00000
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    302      -4.9438      2.00000
    303      -4.9393      2.00000
    304      -4.9218      2.00000
    305      -4.8656      2.00000
    306      -4.8642      2.00000
    307      -4.8071      2.00000
    308      -4.7612      2.00000
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    310      -4.7491      2.00000
    311      -4.6739      1.99997
    312      -4.5724      1.99403
    313      -4.5665      1.99233
    314      -4.5291      1.96742
    315      -4.4990      1.91323
    316      -4.4789      1.84680
    317      -4.4734      1.82312
    318      -4.4627      1.76934
    319      -4.4548      1.72292
    320      -4.4144      1.39439
    321      -4.3554      0.74985
    322      -4.3249      0.45285
    323      -4.2170      0.02283
    324      -4.1115      0.00016
    325      -3.9874      0.00000
    326      -3.8505      0.00000
    327      -3.8095      0.00000
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    329      -3.6939      0.00000
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    355      -2.1859      0.00000
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    357      -2.1249      0.00000
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    361      -1.9288      0.00000
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    365      -1.7837      0.00000
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    420       0.0988      0.00000

 k-point     3 :       0.4000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6316      2.00000
      2     -25.6221      2.00000
      3     -25.5827      2.00000
      4     -25.5758      2.00000
      5     -25.3520      2.00000
      6     -25.3460      2.00000
      7     -25.3069      2.00000
      8     -25.2993      2.00000
      9     -24.7287      2.00000
     10     -24.7212      2.00000
     11     -24.6826      2.00000
     12     -24.6755      2.00000
     13     -24.2842      2.00000
     14     -24.2771      2.00000
     15     -24.2384      2.00000
     16     -24.2311      2.00000
     17     -23.8032      2.00000
     18     -23.7960      2.00000
     19     -23.7574      2.00000
     20     -23.7502      2.00000
     21     -23.3357      2.00000
     22     -23.3285      2.00000
     23     -23.2899      2.00000
     24     -23.2827      2.00000
     25     -22.8640      2.00000
     26     -22.8569      2.00000
     27     -22.8183      2.00000
     28     -22.8110      2.00000
     29     -22.3935      2.00000
     30     -22.3864      2.00000
     31     -22.3478      2.00000
     32     -22.3405      2.00000
     33     -21.9222      2.00000
     34     -21.9150      2.00000
     35     -21.8764      2.00000
     36     -21.8692      2.00000
     37     -21.4513      2.00000
     38     -21.4441      2.00000
     39     -21.4055      2.00000
     40     -21.3983      2.00000
     41     -20.9782      2.00000
     42     -20.9710      2.00000
     43     -20.9325      2.00000
     44     -20.9252      2.00000
     45     -20.5106      2.00000
     46     -20.5035      2.00000
     47     -20.4649      2.00000
     48     -20.4576      2.00000
     49     -20.0246      2.00000
     50     -20.0173      2.00000
     51     -19.9788      2.00000
     52     -19.9716      2.00000
     53     -19.5993      2.00000
     54     -19.5925      2.00000
     55     -19.5537      2.00000
     56     -19.5463      2.00000
     57     -19.0123      2.00000
     58     -18.9979      2.00000
     59     -18.9665      2.00000
     60     -18.9627      2.00000
     61     -18.9612      2.00000
     62     -18.9584      2.00000
     63     -18.9247      2.00000
     64     -18.9155      2.00000
     65     -17.3290      2.00000
     66     -17.3268      2.00000
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    388      -1.0035      0.00000
    389      -0.9933      0.00000
    390      -0.9374      0.00000
    391      -0.8988      0.00000
    392      -0.8897      0.00000
    393      -0.8387      0.00000
    394      -0.7495      0.00000
    395      -0.7467      0.00000
    396      -0.7292      0.00000
    397      -0.7180      0.00000
    398      -0.6840      0.00000
    399      -0.6617      0.00000
    400      -0.6128      0.00000
    401      -0.6115      0.00000
    402      -0.5219      0.00000
    403      -0.4808      0.00000
    404      -0.4734      0.00000
    405      -0.4193      0.00000
    406      -0.4190      0.00000
    407      -0.3997      0.00000
    408      -0.3678      0.00000
    409      -0.3116      0.00000
    410      -0.2860      0.00000
    411      -0.2712      0.00000
    412      -0.2598      0.00000
    413      -0.1918      0.00000
    414      -0.1901      0.00000
    415      -0.1400      0.00000
    416      -0.1370      0.00000
    417      -0.0505      0.00000
    418      -0.0404      0.00000
    419       0.0384      0.00000
    420       0.0522      0.00000

 k-point     6 :       0.4000    0.2000    0.0000
  band No.  band energies     occupation 
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      2     -25.6254      2.00000
      3     -25.5844      2.00000
      4     -25.5740      2.00000
      5     -25.3538      2.00000
      6     -25.3441      2.00000
      7     -25.3062      2.00000
      8     -25.3001      2.00000
      9     -24.7281      2.00000
     10     -24.7218      2.00000
     11     -24.6830      2.00000
     12     -24.6750      2.00000
     13     -24.2843      2.00000
     14     -24.2769      2.00000
     15     -24.2385      2.00000
     16     -24.2311      2.00000
     17     -23.8031      2.00000
     18     -23.7960      2.00000
     19     -23.7576      2.00000
     20     -23.7500      2.00000
     21     -23.3357      2.00000
     22     -23.3285      2.00000
     23     -23.2901      2.00000
     24     -23.2826      2.00000
     25     -22.8640      2.00000
     26     -22.8569      2.00000
     27     -22.8184      2.00000
     28     -22.8109      2.00000
     29     -22.3935      2.00000
     30     -22.3864      2.00000
     31     -22.3479      2.00000
     32     -22.3404      2.00000
     33     -21.9222      2.00000
     34     -21.9150      2.00000
     35     -21.8766      2.00000
     36     -21.8691      2.00000
     37     -21.4513      2.00000
     38     -21.4441      2.00000
     39     -21.4056      2.00000
     40     -21.3981      2.00000
     41     -20.9782      2.00000
     42     -20.9711      2.00000
     43     -20.9326      2.00000
     44     -20.9251      2.00000
     45     -20.5107      2.00000
     46     -20.5035      2.00000
     47     -20.4650      2.00000
     48     -20.4575      2.00000
     49     -20.0243      2.00000
     50     -20.0175      2.00000
     51     -19.9790      2.00000
     52     -19.9713      2.00000
     53     -19.5998      2.00000
     54     -19.5919      2.00000
     55     -19.5535      2.00000
     56     -19.5465      2.00000
     57     -19.0096      2.00000
     58     -18.9980      2.00000
     59     -18.9741      2.00000
     60     -18.9727      2.00000
     61     -18.9541      2.00000
     62     -18.9480      2.00000
     63     -18.9247      2.00000
     64     -18.9180      2.00000
     65     -17.3289      2.00000
     66     -17.3269      2.00000
     67     -17.3226      2.00000
     68     -17.3223      2.00000
     69     -17.0572      2.00000
     70     -17.0548      2.00000
     71     -17.0445      2.00000
     72     -17.0422      2.00000
     73     -16.3837      2.00000
     74     -16.3676      2.00000
     75     -16.3637      2.00000
     76     -16.3542      2.00000
     77     -15.9624      2.00000
     78     -15.9450      2.00000
     79     -15.9403      2.00000
     80     -15.9307      2.00000
     81     -15.4677      2.00000
     82     -15.4505      2.00000
     83     -15.4456      2.00000
     84     -15.4361      2.00000
     85     -15.0047      2.00000
     86     -14.9874      2.00000
     87     -14.9824      2.00000
     88     -14.9730      2.00000
     89     -14.5313      2.00000
     90     -14.5141      2.00000
     91     -14.5091      2.00000
     92     -14.4997      2.00000
     93     -14.0615      2.00000
     94     -14.0442      2.00000
     95     -14.0392      2.00000
     96     -14.0298      2.00000
     97     -13.5900      2.00000
     98     -13.5728      2.00000
     99     -13.5678      2.00000
    100     -13.5583      2.00000
    101     -13.1192      2.00000
    102     -13.1019      2.00000
    103     -13.0970      2.00000
    104     -13.0875      2.00000
    105     -12.6464      2.00000
    106     -12.6292      2.00000
    107     -12.6242      2.00000
    108     -12.6147      2.00000
    109     -12.1784      2.00000
    110     -12.1660      2.00000
    111     -12.1611      2.00000
    112     -12.1563      2.00000
    113     -12.1468      2.00000
    114     -12.1248      2.00000
    115     -12.0835      2.00000
    116     -12.0681      2.00000
    117     -11.9161      2.00000
    118     -11.9146      2.00000
    119     -11.8947      2.00000
    120     -11.8229      2.00000
    121     -11.8176      2.00000
    122     -11.8071      2.00000
    123     -11.7277      2.00000
    124     -11.7156      2.00000
    125     -11.6934      2.00000
    126     -11.6762      2.00000
    127     -11.6707      2.00000
    128     -11.6613      2.00000
    129     -11.6225      2.00000
    130     -11.6178      2.00000
    131     -11.5156      2.00000
    132     -11.4785      2.00000
    133     -11.4386      2.00000
    134     -11.3586      2.00000
    135     -11.2992      2.00000
    136     -11.2580      2.00000
    137     -11.2556      2.00000
    138     -11.2406      2.00000
    139     -11.2360      2.00000
    140     -11.2266      2.00000
    141     -11.2182      2.00000
    142     -11.1929      2.00000
    143     -11.1395      2.00000
    144     -11.1051      2.00000
    145     -11.1033      2.00000
    146     -11.0915      2.00000
    147     -11.0413      2.00000
    148     -11.0339      2.00000
    149     -10.9083      2.00000
    150     -10.8667      2.00000
    151     -10.7926      2.00000
    152     -10.7252      2.00000
    153     -10.7182      2.00000
    154     -10.6979      2.00000
    155     -10.6509      2.00000
    156     -10.6326      2.00000
    157     -10.6292      2.00000
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    159     -10.6116      2.00000
    160     -10.5975      2.00000
    161     -10.5899      2.00000
    162     -10.5894      2.00000
    163     -10.4725      2.00000
    164     -10.4646      2.00000
    165     -10.4105      2.00000
    166     -10.4088      2.00000
    167     -10.3997      2.00000
    168     -10.3920      2.00000
    169     -10.3798      2.00000
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    171     -10.2930      2.00000
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    173     -10.2204      2.00000
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    175     -10.1620      2.00000
    176     -10.1539      2.00000
    177     -10.1218      2.00000
    178     -10.1216      2.00000
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    180      -9.9758      2.00000
    181      -9.9561      2.00000
    182      -9.9263      2.00000
    183      -9.8217      2.00000
    184      -9.7694      2.00000
    185      -9.7512      2.00000
    186      -9.7468      2.00000
    187      -9.6942      2.00000
    188      -9.6852      2.00000
    189      -9.6549      2.00000
    190      -9.6469      2.00000
    191      -9.5417      2.00000
    192      -9.5093      2.00000
    193      -9.4723      2.00000
    194      -9.4579      2.00000
    195      -9.3498      2.00000
    196      -9.2971      2.00000
    197      -9.2789      2.00000
    198      -9.2763      2.00000
    199      -9.2220      2.00000
    200      -9.2136      2.00000
    201      -9.1824      2.00000
    202      -9.1773      2.00000
    203      -9.0741      2.00000
    204      -9.0369      2.00000
    205      -9.0052      2.00000
    206      -8.9862      2.00000
    207      -8.8793      2.00000
    208      -8.8267      2.00000
    209      -8.8085      2.00000
    210      -8.8055      2.00000
    211      -8.7516      2.00000
    212      -8.7430      2.00000
    213      -8.7121      2.00000
    214      -8.7063      2.00000
    215      -8.6024      2.00000
    216      -8.5665      2.00000
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    218      -8.5156      2.00000
    219      -8.4083      2.00000
    220      -8.3548      2.00000
    221      -8.3373      2.00000
    222      -8.3346      2.00000
    223      -8.2799      2.00000
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    225      -8.2402      2.00000
    226      -8.2355      2.00000
    227      -8.1318      2.00000
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    230      -8.0442      2.00000
    231      -7.9372      2.00000
    232      -7.8849      2.00000
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    240      -7.6243      2.00000
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    255      -6.9942      2.00000
    256      -6.9476      2.00000
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    261      -6.8340      2.00000
    262      -6.8209      2.00000
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    264      -6.6847      2.00000
    265      -6.6468      2.00000
    266      -6.6331      2.00000
    267      -6.5206      2.00000
    268      -6.4472      2.00000
    269      -6.4454      2.00000
    270      -6.4278      2.00000
    271      -6.3517      2.00000
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    274      -6.3130      2.00000
    275      -6.2462      2.00000
    276      -6.1843      2.00000
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    278      -6.1362      2.00000
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    280      -6.0094      2.00000
    281      -5.9849      2.00000
    282      -5.9727      2.00000
    283      -5.9328      2.00000
    284      -5.9286      2.00000
    285      -5.9056      2.00000
    286      -5.8702      2.00000
    287      -5.7656      2.00000
    288      -5.7588      2.00000
    289      -5.7072      2.00000
    290      -5.6890      2.00000
    291      -5.5479      2.00000
    292      -5.5162      2.00000
    293      -5.4774      2.00000
    294      -5.4269      2.00000
    295      -5.3395      2.00000
    296      -5.2664      2.00000
    297      -5.2313      2.00000
    298      -5.1954      2.00000
    299      -5.1449      2.00000
    300      -5.0841      2.00000
    301      -5.0616      2.00000
    302      -5.0009      2.00000
    303      -4.9396      2.00000
    304      -4.9322      2.00000
    305      -4.8908      2.00000
    306      -4.8740      2.00000
    307      -4.7750      2.00000
    308      -4.7642      2.00000
    309      -4.7632      2.00000
    310      -4.7421      2.00000
    311      -4.5825      1.99618
    312      -4.5749      1.99466
    313      -4.5691      1.99313
    314      -4.5537      1.98708
    315      -4.5060      1.92992
    316      -4.4919      1.89308
    317      -4.4597      1.75258
    318      -4.4573      1.73813
    319      -4.4561      1.73091
    320      -4.4491      1.68599
    321      -4.4291      1.53062
    322      -4.2210      0.02643
    323      -4.2075      0.01595
    324      -4.0709      0.00001
    325      -3.9803      0.00000
    326      -3.9643      0.00000
    327      -3.8674      0.00000
    328      -3.8515      0.00000
    329      -3.6537      0.00000
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    331      -3.4630      0.00000
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    333      -3.3423      0.00000
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    335      -3.1831      0.00000
    336      -3.1795      0.00000
    337      -3.1203      0.00000
    338      -2.9966      0.00000
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    350      -2.3832      0.00000
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    353      -2.2250      0.00000
    354      -2.2242      0.00000
    355      -2.1512      0.00000
    356      -2.1478      0.00000
    357      -2.1381      0.00000
    358      -2.1273      0.00000
    359      -2.0218      0.00000
    360      -2.0165      0.00000
    361      -1.9723      0.00000
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    363      -1.9182      0.00000
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    365      -1.8901      0.00000
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    367      -1.7612      0.00000
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    369      -1.6724      0.00000
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    371      -1.5878      0.00000
    372      -1.5541      0.00000
    373      -1.5359      0.00000
    374      -1.5085      0.00000
    375      -1.4909      0.00000
    376      -1.4886      0.00000
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    380      -1.3557      0.00000
    381      -1.2904      0.00000
    382      -1.2523      0.00000
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    420       0.0107      0.00000

 k-point     7 :      -0.4000    0.2000    0.0000
  band No.  band energies     occupation 
      1     -25.6347      2.00000
      2     -25.6141      2.00000
      3     -25.5937      2.00000
      4     -25.5698      2.00000
      5     -25.3575      2.00000
      6     -25.3361      2.00000
      7     -25.3154      2.00000
      8     -25.2951      2.00000
      9     -24.7330      2.00000
     10     -24.7124      2.00000
     11     -24.6921      2.00000
     12     -24.6705      2.00000
     13     -24.2888      2.00000
     14     -24.2680      2.00000
     15     -24.2476      2.00000
     16     -24.2264      2.00000
     17     -23.8077      2.00000
     18     -23.7870      2.00000
     19     -23.7667      2.00000
     20     -23.7454      2.00000
     21     -23.3403      2.00000
     22     -23.3195      2.00000
     23     -23.2992      2.00000
     24     -23.2779      2.00000
     25     -22.8686      2.00000
     26     -22.8478      2.00000
     27     -22.8275      2.00000
     28     -22.8063      2.00000
     29     -22.3981      2.00000
     30     -22.3773      2.00000
     31     -22.3570      2.00000
     32     -22.3357      2.00000
     33     -21.9268      2.00000
     34     -21.9060      2.00000
     35     -21.8857      2.00000
     36     -21.8644      2.00000
     37     -21.4558      2.00000
     38     -21.4351      2.00000
     39     -21.4148      2.00000
     40     -21.3935      2.00000
     41     -20.9828      2.00000
     42     -20.9620      2.00000
     43     -20.9417      2.00000
     44     -20.9204      2.00000
     45     -20.5152      2.00000
     46     -20.4944      2.00000
     47     -20.4741      2.00000
     48     -20.4529      2.00000
     49     -20.0290      2.00000
     50     -20.0083      2.00000
     51     -19.9881      2.00000
     52     -19.9667      2.00000
     53     -19.6042      2.00000
     54     -19.5832      2.00000
     55     -19.5627      2.00000
     56     -19.5417      2.00000
     57     -19.0106      2.00000
     58     -18.9953      2.00000
     59     -18.9799      2.00000
     60     -18.9688      2.00000
     61     -18.9534      2.00000
     62     -18.9472      2.00000
     63     -18.9268      2.00000
     64     -18.9169      2.00000
     65     -17.3306      2.00000
     66     -17.3247      2.00000
     67     -17.3231      2.00000
     68     -17.3224      2.00000
     69     -17.0550      2.00000
     70     -17.0518      2.00000
     71     -17.0464      2.00000
     72     -17.0455      2.00000
     73     -16.3814      2.00000
     74     -16.3685      2.00000
     75     -16.3606      2.00000
     76     -16.3587      2.00000
     77     -15.9599      2.00000
     78     -15.9461      2.00000
     79     -15.9372      2.00000
     80     -15.9353      2.00000
     81     -15.4651      2.00000
     82     -15.4517      2.00000
     83     -15.4429      2.00000
     84     -15.4403      2.00000
     85     -15.0021      2.00000
     86     -14.9886      2.00000
     87     -14.9797      2.00000
     88     -14.9771      2.00000
     89     -14.5287      2.00000
     90     -14.5153      2.00000
     91     -14.5064      2.00000
     92     -14.5038      2.00000
     93     -14.0589      2.00000
     94     -14.0454      2.00000
     95     -14.0365      2.00000
     96     -14.0339      2.00000
     97     -13.5874      2.00000
     98     -13.5740      2.00000
     99     -13.5651      2.00000
    100     -13.5625      2.00000
    101     -13.1166      2.00000
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    103     -13.0943      2.00000
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    105     -12.6438      2.00000
    106     -12.6304      2.00000
    107     -12.6215      2.00000
    108     -12.6188      2.00000
    109     -12.1758      2.00000
    110     -12.1624      2.00000
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    112     -12.1510      2.00000
    113     -12.1501      2.00000
    114     -12.1245      2.00000
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    117     -11.9792      2.00000
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    121     -11.8021      2.00000
    122     -11.7627      2.00000
    123     -11.7096      2.00000
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    286      -5.9048      2.00000
    287      -5.8979      2.00000
    288      -5.7983      2.00000
    289      -5.6245      2.00000
    290      -5.5498      2.00000
    291      -5.5471      2.00000
    292      -5.5362      2.00000
    293      -5.4787      2.00000
    294      -5.4727      2.00000
    295      -5.4538      2.00000
    296      -5.2296      2.00000
    297      -5.2043      2.00000
    298      -5.1629      2.00000
    299      -5.1497      2.00000
    300      -5.1348      2.00000
    301      -5.0970      2.00000
    302      -4.9131      2.00000
    303      -4.9067      2.00000
    304      -4.9060      2.00000
    305      -4.8892      2.00000
    306      -4.8712      2.00000
    307      -4.8264      2.00000
    308      -4.7615      2.00000
    309      -4.7487      2.00000
    310      -4.7104      2.00000
    311      -4.7068      2.00000
    312      -4.5737      1.99436
    313      -4.5518      1.98605
    314      -4.5510      1.98564
    315      -4.5002      1.91615
    316      -4.4832      1.86338
    317      -4.4726      1.81938
    318      -4.4594      1.75067
    319      -4.4576      1.74031
    320      -4.4048      1.29642
    321      -4.4042      1.28992
    322      -4.2153      0.02144
    323      -4.2001      0.01190
    324      -4.1722      0.00362
    325      -4.0722      0.00002
    326      -3.8399      0.00000
    327      -3.8116      0.00000
    328      -3.7826      0.00000
    329      -3.6104      0.00000
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    400      -0.5721      0.00000
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    408      -0.2818      0.00000
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    412      -0.2360      0.00000
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    414      -0.2185      0.00000
    415      -0.1960      0.00000
    416      -0.1236      0.00000
    417      -0.1074      0.00000
    418      -0.1047      0.00000
    419      -0.0144      0.00000
    420       0.0163      0.00000

 k-point     9 :       0.0000    0.4000    0.0000
  band No.  band energies     occupation 
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      2     -25.6231      2.00000
      3     -25.5817      2.00000
      4     -25.5750      2.00000
      5     -25.3515      2.00000
      6     -25.3453      2.00000
      7     -25.3076      2.00000
      8     -25.2998      2.00000
      9     -24.7288      2.00000
     10     -24.7213      2.00000
     11     -24.6825      2.00000
     12     -24.6754      2.00000
     13     -24.2841      2.00000
     14     -24.2770      2.00000
     15     -24.2385      2.00000
     16     -24.2312      2.00000
     17     -23.8031      2.00000
     18     -23.7959      2.00000
     19     -23.7574      2.00000
     20     -23.7502      2.00000
     21     -23.3356      2.00000
     22     -23.3285      2.00000
     23     -23.2900      2.00000
     24     -23.2827      2.00000
     25     -22.8640      2.00000
     26     -22.8568      2.00000
     27     -22.8184      2.00000
     28     -22.8111      2.00000
     29     -22.3935      2.00000
     30     -22.3863      2.00000
     31     -22.3478      2.00000
     32     -22.3406      2.00000
     33     -21.9221      2.00000
     34     -21.9150      2.00000
     35     -21.8765      2.00000
     36     -21.8692      2.00000
     37     -21.4512      2.00000
     38     -21.4440      2.00000
     39     -21.4056      2.00000
     40     -21.3983      2.00000
     41     -20.9782      2.00000
     42     -20.9710      2.00000
     43     -20.9325      2.00000
     44     -20.9252      2.00000
     45     -20.5106      2.00000
     46     -20.5034      2.00000
     47     -20.4650      2.00000
     48     -20.4577      2.00000
     49     -20.0246      2.00000
     50     -20.0173      2.00000
     51     -19.9788      2.00000
     52     -19.9716      2.00000
     53     -19.5991      2.00000
     54     -19.5922      2.00000
     55     -19.5539      2.00000
     56     -19.5465      2.00000
     57     -19.0148      2.00000
     58     -19.0026      2.00000
     59     -18.9606      2.00000
     60     -18.9592      2.00000
     61     -18.9558      2.00000
     62     -18.9556      2.00000
     63     -18.9311      2.00000
     64     -18.9193      2.00000
     65     -17.3284      2.00000
     66     -17.3262      2.00000
     67     -17.3221      2.00000
     68     -17.3216      2.00000
     69     -17.0530      2.00000
     70     -17.0509      2.00000
     71     -17.0503      2.00000
     72     -17.0472      2.00000
     73     -16.3760      2.00000
     74     -16.3738      2.00000
     75     -16.3627      2.00000
     76     -16.3559      2.00000
     77     -15.9540      2.00000
     78     -15.9517      2.00000
     79     -15.9401      2.00000
     80     -15.9330      2.00000
     81     -15.4594      2.00000
     82     -15.4569      2.00000
     83     -15.4454      2.00000
     84     -15.4380      2.00000
     85     -14.9963      2.00000
     86     -14.9939      2.00000
     87     -14.9823      2.00000
     88     -14.9749      2.00000
     89     -14.5230      2.00000
     90     -14.5205      2.00000
     91     -14.5090      2.00000
     92     -14.5016      2.00000
     93     -14.0531      2.00000
     94     -14.0506      2.00000
     95     -14.0391      2.00000
     96     -14.0317      2.00000
     97     -13.5817      2.00000
     98     -13.5792      2.00000
     99     -13.5677      2.00000
    100     -13.5603      2.00000
    101     -13.1109      2.00000
    102     -13.1084      2.00000
    103     -13.0969      2.00000
    104     -13.0895      2.00000
    105     -12.6381      2.00000
    106     -12.6356      2.00000
    107     -12.6241      2.00000
    108     -12.6166      2.00000
    109     -12.1780      2.00000
    110     -12.1701      2.00000
    111     -12.1676      2.00000
    112     -12.1649      2.00000
    113     -12.1561      2.00000
    114     -12.1488      2.00000
    115     -12.0880      2.00000
    116     -12.0627      2.00000
    117     -11.9484      2.00000
    118     -11.8974      2.00000
    119     -11.8875      2.00000
    120     -11.8381      2.00000
    121     -11.8205      2.00000
    122     -11.7907      2.00000
    123     -11.6930      2.00000
    124     -11.6852      2.00000
    125     -11.6827      2.00000
    126     -11.6823      2.00000
    127     -11.6707      2.00000
    128     -11.6632      2.00000
    129     -11.6561      2.00000
    130     -11.5946      2.00000
    131     -11.5131      2.00000
    132     -11.4608      2.00000
    133     -11.4247      2.00000
    134     -11.3516      2.00000
    135     -11.2855      2.00000
    136     -11.2528      2.00000
    137     -11.2494      2.00000
    138     -11.2468      2.00000
    139     -11.2359      2.00000
    140     -11.2287      2.00000
    141     -11.2219      2.00000
    142     -11.2118      2.00000
    143     -11.1336      2.00000
    144     -11.1299      2.00000
    145     -11.1262      2.00000
    146     -11.0703      2.00000
    147     -11.0695      2.00000
    148     -11.0308      2.00000
    149     -10.9180      2.00000
    150     -10.8542      2.00000
    151     -10.7771      2.00000
    152     -10.7277      2.00000
    153     -10.7239      2.00000
    154     -10.7143      2.00000
    155     -10.6292      2.00000
    156     -10.6265      2.00000
    157     -10.6222      2.00000
    158     -10.6209      2.00000
    159     -10.6122      2.00000
    160     -10.6070      2.00000
    161     -10.5991      2.00000
    162     -10.5893      2.00000
    163     -10.4738      2.00000
    164     -10.4578      2.00000
    165     -10.3996      2.00000
    166     -10.3992      2.00000
    167     -10.3990      2.00000
    168     -10.3967      2.00000
    169     -10.3829      2.00000
    170     -10.3742      2.00000
    171     -10.2805      2.00000
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    174     -10.2239      2.00000
    175     -10.1481      2.00000
    176     -10.1447      2.00000
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    180      -9.9764      2.00000
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    182      -9.9171      2.00000
    183      -9.8095      2.00000
    184      -9.7687      2.00000
    185      -9.7655      2.00000
    186      -9.7561      2.00000
    187      -9.6765      2.00000
    188      -9.6759      2.00000
    189      -9.6686      2.00000
    190      -9.6521      2.00000
    191      -9.5470      2.00000
    192      -9.5076      2.00000
    193      -9.4730      2.00000
    194      -9.4489      2.00000
    195      -9.3377      2.00000
    196      -9.2974      2.00000
    197      -9.2934      2.00000
    198      -9.2838      2.00000
    199      -9.2051      2.00000
    200      -9.2046      2.00000
    201      -9.1987      2.00000
    202      -9.1799      2.00000
    203      -9.0801      2.00000
    204      -9.0361      2.00000
    205      -9.0062      2.00000
    206      -8.9772      2.00000
    207      -8.8672      2.00000
    208      -8.8268      2.00000
    209      -8.8230      2.00000
    210      -8.8134      2.00000
    211      -8.7344      2.00000
    212      -8.7341      2.00000
    213      -8.7277      2.00000
    214      -8.7095      2.00000
    215      -8.6082      2.00000
    216      -8.5654      2.00000
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    218      -8.5066      2.00000
    219      -8.3962      2.00000
    220      -8.3558      2.00000
    221      -8.3514      2.00000
    222      -8.3417      2.00000
    223      -8.2632      2.00000
    224      -8.2624      2.00000
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    227      -8.1377      2.00000
    228      -8.0940      2.00000
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    230      -8.0352      2.00000
    231      -7.9251      2.00000
    232      -7.8848      2.00000
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    236      -7.7924      2.00000
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    239      -7.6663      2.00000
    240      -7.6231      2.00000
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    244      -7.4129      2.00000
    245      -7.4060      2.00000
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    250      -7.2908      2.00000
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    255      -6.9821      2.00000
    256      -6.9421      2.00000
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    258      -6.9334      2.00000
    259      -6.8554      2.00000
    260      -6.8515      2.00000
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    262      -6.8314      2.00000
    263      -6.7218      2.00000
    264      -6.6820      2.00000
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    266      -6.6228      2.00000
    267      -6.5087      2.00000
    268      -6.4672      2.00000
    269      -6.4431      2.00000
    270      -6.4262      2.00000
    271      -6.3563      2.00000
    272      -6.3538      2.00000
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    274      -6.3106      2.00000
    275      -6.2540      2.00000
    276      -6.1857      2.00000
    277      -6.1808      2.00000
    278      -6.1297      2.00000
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    280      -6.0016      2.00000
    281      -5.9941      2.00000
    282      -5.9921      2.00000
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    286      -5.8953      2.00000
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    288      -5.7540      2.00000
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    290      -5.6903      2.00000
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    294      -5.4585      2.00000
    295      -5.3474      2.00000
    296      -5.2729      2.00000
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    298      -5.1897      2.00000
    299      -5.1546      2.00000
    300      -5.1197      2.00000
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    303      -4.9111      2.00000
    304      -4.8958      2.00000
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    308      -4.7648      2.00000
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    310      -4.7567      2.00000
    311      -4.6075      1.99883
    312      -4.5738      1.99438
    313      -4.5725      1.99408
    314      -4.5460      1.98256
    315      -4.4925      1.89476
    316      -4.4775      1.84081
    317      -4.4703      1.80829
    318      -4.4679      1.79658
    319      -4.4628      1.76986
    320      -4.4448      1.65581
    321      -4.3417      0.60826
    322      -4.3334      0.52835
    323      -4.1486      0.00118
    324      -4.0660      0.00001
    325      -4.0657      0.00001
    326      -3.9737      0.00000
    327      -3.7614      0.00000
    328      -3.7515      0.00000
    329      -3.5954      0.00000
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    333      -3.4041      0.00000
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    350      -2.4142      0.00000
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    355      -2.1939      0.00000
    356      -2.1809      0.00000
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    360      -1.9966      0.00000
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    375      -1.3858      0.00000
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    378      -1.2654      0.00000
    379      -1.2463      0.00000
    380      -1.2114      0.00000
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    384      -1.0690      0.00000
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    419      -0.0384      0.00000
    420       0.0325      0.00000

 k-point    10 :       0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.6288      2.00000
      2     -25.6261      2.00000
      3     -25.5838      2.00000
      4     -25.5736      2.00000
      5     -25.3535      2.00000
      6     -25.3437      2.00000
      7     -25.3066      2.00000
      8     -25.3004      2.00000
      9     -24.7282      2.00000
     10     -24.7219      2.00000
     11     -24.6829      2.00000
     12     -24.6750      2.00000
     13     -24.2843      2.00000
     14     -24.2769      2.00000
     15     -24.2386      2.00000
     16     -24.2311      2.00000
     17     -23.8031      2.00000
     18     -23.7960      2.00000
     19     -23.7576      2.00000
     20     -23.7500      2.00000
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     22     -23.3285      2.00000
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     16     -24.2264      2.00000
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     21     -23.3403      2.00000
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     29     -22.3981      2.00000
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     33     -21.9268      2.00000
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    340      -2.9420      0.00000
    341      -2.8182      0.00000
    342      -2.7499      0.00000
    343      -2.6958      0.00000
    344      -2.6780      0.00000
    345      -2.5419      0.00000
    346      -2.5327      0.00000
    347      -2.5109      0.00000
    348      -2.4930      0.00000
    349      -2.3857      0.00000
    350      -2.3327      0.00000
    351      -2.3291      0.00000
    352      -2.2641      0.00000
    353      -2.2498      0.00000
    354      -2.2059      0.00000
    355      -2.1763      0.00000
    356      -2.1718      0.00000
    357      -2.1553      0.00000
    358      -2.1389      0.00000
    359      -2.1085      0.00000
    360      -2.0241      0.00000
    361      -2.0203      0.00000
    362      -2.0047      0.00000
    363      -1.9640      0.00000
    364      -1.9535      0.00000
    365      -1.9109      0.00000
    366      -1.8826      0.00000
    367      -1.8031      0.00000
    368      -1.6885      0.00000
    369      -1.6808      0.00000
    370      -1.6795      0.00000
    371      -1.6752      0.00000
    372      -1.5484      0.00000
    373      -1.5383      0.00000
    374      -1.5275      0.00000
    375      -1.5268      0.00000
    376      -1.4927      0.00000
    377      -1.4889      0.00000
    378      -1.4788      0.00000
    379      -1.4259      0.00000
    380      -1.3883      0.00000
    381      -1.3312      0.00000
    382      -1.2100      0.00000
    383      -1.2074      0.00000
    384      -1.1810      0.00000
    385      -1.1327      0.00000
    386      -1.0542      0.00000
    387      -1.0540      0.00000
    388      -1.0231      0.00000
    389      -1.0197      0.00000
    390      -0.9931      0.00000
    391      -0.9574      0.00000
    392      -0.8601      0.00000
    393      -0.8479      0.00000
    394      -0.7426      0.00000
    395      -0.7368      0.00000
    396      -0.7360      0.00000
    397      -0.6655      0.00000
    398      -0.5846      0.00000
    399      -0.5813      0.00000
    400      -0.5668      0.00000
    401      -0.5518      0.00000
    402      -0.5355      0.00000
    403      -0.5153      0.00000
    404      -0.5085      0.00000
    405      -0.3891      0.00000
    406      -0.3042      0.00000
    407      -0.2652      0.00000
    408      -0.2639      0.00000
    409      -0.2461      0.00000
    410      -0.2366      0.00000
    411      -0.1152      0.00000
    412      -0.1100      0.00000
    413      -0.1062      0.00000
    414      -0.0845      0.00000
    415      -0.0804      0.00000
    416      -0.0667      0.00000
    417      -0.0441      0.00000
    418       0.0204      0.00000
    419       0.0618      0.00000
    420       0.0828      0.00000

 k-point    13 :      -0.2000    0.4000    0.0000
  band No.  band energies     occupation 
      1     -25.6351      2.00000
      2     -25.6153      2.00000
      3     -25.5925      2.00000
      4     -25.5694      2.00000
      5     -25.3572      2.00000
      6     -25.3353      2.00000
      7     -25.3162      2.00000
      8     -25.2954      2.00000
      9     -24.7331      2.00000
     10     -24.7125      2.00000
     11     -24.6920      2.00000
     12     -24.6704      2.00000
     13     -24.2888      2.00000
     14     -24.2678      2.00000
     15     -24.2478      2.00000
     16     -24.2264      2.00000
     17     -23.8077      2.00000
     18     -23.7869      2.00000
     19     -23.7667      2.00000
     20     -23.7454      2.00000
     21     -23.3402      2.00000
     22     -23.3194      2.00000
     23     -23.2993      2.00000
     24     -23.2779      2.00000
     25     -22.8686      2.00000
     26     -22.8478      2.00000
     27     -22.8276      2.00000
     28     -22.8063      2.00000
     29     -22.3981      2.00000
     30     -22.3773      2.00000
     31     -22.3571      2.00000
     32     -22.3358      2.00000
     33     -21.9267      2.00000
     34     -21.9059      2.00000
     35     -21.8858      2.00000
     36     -21.8644      2.00000
     37     -21.4558      2.00000
     38     -21.4350      2.00000
     39     -21.4148      2.00000
     40     -21.3935      2.00000
     41     -20.9827      2.00000
     42     -20.9619      2.00000
     43     -20.9418      2.00000
     44     -20.9204      2.00000
     45     -20.5152      2.00000
     46     -20.4943      2.00000
     47     -20.4742      2.00000
     48     -20.4529      2.00000
     49     -20.0290      2.00000
     50     -20.0083      2.00000
     51     -19.9881      2.00000
     52     -19.9667      2.00000
     53     -19.6041      2.00000
     54     -19.5829      2.00000
     55     -19.5630      2.00000
     56     -19.5418      2.00000
     57     -19.0123      2.00000
     58     -18.9997      2.00000
     59     -18.9750      2.00000
     60     -18.9669      2.00000
     61     -18.9511      2.00000
     62     -18.9422      2.00000
     63     -18.9324      2.00000
     64     -18.9195      2.00000
     65     -17.3302      2.00000
     66     -17.3244      2.00000
     67     -17.3227      2.00000
     68     -17.3220      2.00000
     69     -17.0555      2.00000
     70     -17.0522      2.00000
     71     -17.0470      2.00000
     72     -17.0457      2.00000
     73     -16.3810      2.00000
     74     -16.3675      2.00000
     75     -16.3613      2.00000
     76     -16.3589      2.00000
     77     -15.9595      2.00000
     78     -15.9448      2.00000
     79     -15.9386      2.00000
     80     -15.9358      2.00000
     81     -15.4646      2.00000
     82     -15.4504      2.00000
     83     -15.4442      2.00000
     84     -15.4406      2.00000
     85     -15.0017      2.00000
     86     -14.9872      2.00000
     87     -14.9811      2.00000
     88     -14.9775      2.00000
     89     -14.5283      2.00000
     90     -14.5139      2.00000
     91     -14.5078      2.00000
     92     -14.5042      2.00000
     93     -14.0584      2.00000
     94     -14.0440      2.00000
     95     -14.0379      2.00000
     96     -14.0343      2.00000
     97     -13.5870      2.00000
     98     -13.5726      2.00000
     99     -13.5665      2.00000
    100     -13.5629      2.00000
    101     -13.1162      2.00000
    102     -13.1018      2.00000
    103     -13.0957      2.00000
    104     -13.0921      2.00000
    105     -12.6434      2.00000
    106     -12.6290      2.00000
    107     -12.6228      2.00000
    108     -12.6192      2.00000
    109     -12.1754      2.00000
    110     -12.1645      2.00000
    111     -12.1610      2.00000
    112     -12.1562      2.00000
    113     -12.1548      2.00000
    114     -12.1514      2.00000
    115     -12.0870      2.00000
    116     -12.0661      2.00000
    117     -11.9746      2.00000
    118     -11.8768      2.00000
    119     -11.8713      2.00000
    120     -11.8302      2.00000
    121     -11.8289      2.00000
    122     -11.7378      2.00000
    123     -11.7296      2.00000
    124     -11.6904      2.00000
    125     -11.6761      2.00000
    126     -11.6696      2.00000
    127     -11.6656      2.00000
    128     -11.6633      2.00000
    129     -11.6629      2.00000
    130     -11.6527      2.00000
    131     -11.5254      2.00000
    132     -11.5167      2.00000
    133     -11.3845      2.00000
    134     -11.3043      2.00000
    135     -11.2723      2.00000
    136     -11.2686      2.00000
    137     -11.2547      2.00000
    138     -11.2403      2.00000
    139     -11.2346      2.00000
    140     -11.2313      2.00000
    141     -11.2243      2.00000
    142     -11.2057      2.00000
    143     -11.1973      2.00000
    144     -11.1422      2.00000
    145     -11.1065      2.00000
    146     -11.0734      2.00000
    147     -11.0669      2.00000
    148     -10.9939      2.00000
    149     -10.9498      2.00000
    150     -10.7850      2.00000
    151     -10.7554      2.00000
    152     -10.7387      2.00000
    153     -10.7269      2.00000
    154     -10.7130      2.00000
    155     -10.6357      2.00000
    156     -10.6309      2.00000
    157     -10.6279      2.00000
    158     -10.6176      2.00000
    159     -10.6122      2.00000
    160     -10.6041      2.00000
    161     -10.6000      2.00000
    162     -10.5906      2.00000
    163     -10.5583      2.00000
    164     -10.4955      2.00000
    165     -10.4057      2.00000
    166     -10.3899      2.00000
    167     -10.3844      2.00000
    168     -10.3746      2.00000
    169     -10.3488      2.00000
    170     -10.3249      2.00000
    171     -10.2620      2.00000
    172     -10.2529      2.00000
    173     -10.2410      2.00000
    174     -10.2241      2.00000
    175     -10.1505      2.00000
    176     -10.1491      2.00000
    177     -10.1340      2.00000
    178     -10.1325      2.00000
    179     -10.1063      2.00000
    180     -10.0105      2.00000
    181      -9.9076      2.00000
    182      -9.8443      2.00000
    183      -9.7905      2.00000
    184      -9.7807      2.00000
    185      -9.7726      2.00000
    186      -9.7548      2.00000
    187      -9.6803      2.00000
    188      -9.6789      2.00000
    189      -9.6661      2.00000
    190      -9.6583      2.00000
    191      -9.6259      2.00000
    192      -9.5427      2.00000
    193      -9.4233      2.00000
    194      -9.3757      2.00000
    195      -9.3190      2.00000
    196      -9.3097      2.00000
    197      -9.3006      2.00000
    198      -9.2829      2.00000
    199      -9.2087      2.00000
    200      -9.2076      2.00000
    201      -9.1942      2.00000
    202      -9.1882      2.00000
    203      -9.1578      2.00000
    204      -9.0707      2.00000
    205      -8.9564      2.00000
    206      -8.9041      2.00000
    207      -8.8484      2.00000
    208      -8.8390      2.00000
    209      -8.8301      2.00000
    210      -8.8124      2.00000
    211      -8.7381      2.00000
    212      -8.7370      2.00000
    213      -8.7237      2.00000
    214      -8.7173      2.00000
    215      -8.6862      2.00000
    216      -8.6002      2.00000
    217      -8.4845      2.00000
    218      -8.4335      2.00000
    219      -8.3774      2.00000
    220      -8.3681      2.00000
    221      -8.3584      2.00000
    222      -8.3411      2.00000
    223      -8.2665      2.00000
    224      -8.2655      2.00000
    225      -8.2519      2.00000
    226      -8.2464      2.00000
    227      -8.2154      2.00000
    228      -8.1287      2.00000
    229      -8.0140      2.00000
    230      -7.9621      2.00000
    231      -7.9063      2.00000
    232      -7.8970      2.00000
    233      -7.8883      2.00000
    234      -7.8705      2.00000
    235      -7.7964      2.00000
    236      -7.7953      2.00000
    237      -7.7819      2.00000
    238      -7.7754      2.00000
    239      -7.7443      2.00000
    240      -7.6578      2.00000
    241      -7.5426      2.00000
    242      -7.4910      2.00000
    243      -7.4347      2.00000
    244      -7.4254      2.00000
    245      -7.4120      2.00000
    246      -7.3968      2.00000
    247      -7.3205      2.00000
    248      -7.3200      2.00000
    249      -7.3053      2.00000
    250      -7.3032      2.00000
    251      -7.2720      2.00000
    252      -7.1843      2.00000
    253      -7.0718      2.00000
    254      -7.0181      2.00000
    255      -6.9633      2.00000
    256      -6.9539      2.00000
    257      -6.9501      2.00000
    258      -6.9300      2.00000
    259      -6.8588      2.00000
    260      -6.8558      2.00000
    261      -6.8451      2.00000
    262      -6.8328      2.00000
    263      -6.8013      2.00000
    264      -6.7170      2.00000
    265      -6.5981      2.00000
    266      -6.5492      2.00000
    267      -6.4896      2.00000
    268      -6.4811      2.00000
    269      -6.4431      2.00000
    270      -6.4374      2.00000
    271      -6.3586      2.00000
    272      -6.3522      2.00000
    273      -6.3465      2.00000
    274      -6.3271      2.00000
    275      -6.3111      2.00000
    276      -6.2184      2.00000
    277      -6.1317      2.00000
    278      -6.0601      2.00000
    279      -6.0149      2.00000
    280      -6.0110      2.00000
    281      -6.0041      2.00000
    282      -5.9854      2.00000
    283      -5.9274      2.00000
    284      -5.9143      2.00000
    285      -5.9134      2.00000
    286      -5.8848      2.00000
    287      -5.8445      2.00000
    288      -5.7896      2.00000
    289      -5.6411      2.00000
    290      -5.6235      2.00000
    291      -5.5320      2.00000
    292      -5.5248      2.00000
    293      -5.4830      2.00000
    294      -5.4388      2.00000
    295      -5.4295      2.00000
    296      -5.2368      2.00000
    297      -5.2217      2.00000
    298      -5.1717      2.00000
    299      -5.1412      2.00000
    300      -5.1068      2.00000
    301      -5.0956      2.00000
    302      -4.9782      2.00000
    303      -4.9201      2.00000
    304      -4.8899      2.00000
    305      -4.8843      2.00000
    306      -4.8628      2.00000
    307      -4.8129      2.00000
    308      -4.7639      2.00000
    309      -4.7529      2.00000
    310      -4.7267      2.00000
    311      -4.6473      1.99986
    312      -4.5751      1.99470
    313      -4.5642      1.99157
    314      -4.5250      1.96243
    315      -4.5236      1.96060
    316      -4.4773      1.83985
    317      -4.4764      1.83623
    318      -4.4661      1.78728
    319      -4.4543      1.71994
    320      -4.4440      1.65015
    321      -4.4130      1.38041
    322      -4.1912      0.00826
    323      -4.1518      0.00138
    324      -4.1474      0.00111
    325      -4.0947      0.00006
    326      -3.9004      0.00000
    327      -3.8236      0.00000
    328      -3.7632      0.00000
    329      -3.5599      0.00000
    330      -3.5569      0.00000
    331      -3.4270      0.00000
    332      -3.4128      0.00000
    333      -3.3766      0.00000
    334      -3.2917      0.00000
    335      -3.2912      0.00000
    336      -3.2677      0.00000
    337      -3.1854      0.00000
    338      -3.0865      0.00000
    339      -2.9483      0.00000
    340      -2.7945      0.00000
    341      -2.7489      0.00000
    342      -2.7358      0.00000
    343      -2.7261      0.00000
    344      -2.6450      0.00000
    345      -2.6103      0.00000
    346      -2.6080      0.00000
    347      -2.4748      0.00000
    348      -2.4607      0.00000
    349      -2.4594      0.00000
    350      -2.4278      0.00000
    351      -2.3810      0.00000
    352      -2.3000      0.00000
    353      -2.2371      0.00000
    354      -2.2237      0.00000
    355      -2.2040      0.00000
    356      -2.1660      0.00000
    357      -2.1131      0.00000
    358      -2.0850      0.00000
    359      -2.0371      0.00000
    360      -2.0180      0.00000
    361      -1.9768      0.00000
    362      -1.9723      0.00000
    363      -1.9672      0.00000
    364      -1.9183      0.00000
    365      -1.8940      0.00000
    366      -1.7530      0.00000
    367      -1.7341      0.00000
    368      -1.7213      0.00000
    369      -1.7165      0.00000
    370      -1.6699      0.00000
    371      -1.6622      0.00000
    372      -1.6437      0.00000
    373      -1.6142      0.00000
    374      -1.5556      0.00000
    375      -1.5039      0.00000
    376      -1.5004      0.00000
    377      -1.4054      0.00000
    378      -1.3939      0.00000
    379      -1.2857      0.00000
    380      -1.2468      0.00000
    381      -1.2276      0.00000
    382      -1.1962      0.00000
    383      -1.1533      0.00000
    384      -1.1402      0.00000
    385      -1.1332      0.00000
    386      -1.0394      0.00000
    387      -1.0359      0.00000
    388      -1.0203      0.00000
    389      -0.9363      0.00000
    390      -0.8957      0.00000
    391      -0.8149      0.00000
    392      -0.7749      0.00000
    393      -0.7676      0.00000
    394      -0.7648      0.00000
    395      -0.7151      0.00000
    396      -0.7003      0.00000
    397      -0.6936      0.00000
    398      -0.6641      0.00000
    399      -0.6362      0.00000
    400      -0.5657      0.00000
    401      -0.5635      0.00000
    402      -0.4499      0.00000
    403      -0.4071      0.00000
    404      -0.3828      0.00000
    405      -0.3517      0.00000
    406      -0.3436      0.00000
    407      -0.3027      0.00000
    408      -0.2828      0.00000
    409      -0.2471      0.00000
    410      -0.2018      0.00000
    411      -0.1857      0.00000
    412      -0.1833      0.00000
    413      -0.1674      0.00000
    414      -0.1194      0.00000
    415      -0.0960      0.00000
    416      -0.0913      0.00000
    417      -0.0537      0.00000
    418      -0.0491      0.00000
    419       0.0134      0.00000
    420       0.0340      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
 
 pseudopotential strength for first ion, spin component:            1
 10.500  13.970   0.001  -0.002   0.002  -0.005   0.010  -0.007
 13.970  18.586   0.002  -0.003   0.002  -0.007   0.013  -0.010
  0.001   0.002  -4.579   0.009  -0.005   8.955  -0.014   0.007
 -0.002  -0.003   0.009  -4.598   0.013  -0.014   8.985  -0.020
  0.002   0.002  -0.005   0.013  -4.583   0.007  -0.020   8.961
 -0.005  -0.007   8.955  -0.014   0.007 -19.663   0.021  -0.010
  0.010   0.013  -0.014   8.985  -0.020   0.021 -19.707   0.030
 -0.007  -0.010   0.007  -0.020   8.961  -0.010   0.030 -19.670
 total augmentation occupancy for first ion, spin component:            1
  8.599  -3.862   0.394  -0.968   0.565   0.073  -0.181   0.104
 -3.862   1.855  -0.246   0.596  -0.353  -0.044   0.110  -0.063
  0.394  -0.246   1.324  -0.296   0.176   0.091  -0.046   0.026
 -0.968   0.596  -0.296   1.957  -0.424  -0.046   0.191  -0.067
  0.565  -0.353   0.176  -0.424   1.457   0.026  -0.067   0.111
  0.073  -0.044   0.091  -0.046   0.026   0.007  -0.007   0.004
 -0.181   0.110  -0.046   0.191  -0.067  -0.007   0.022  -0.010
  0.104  -0.063   0.026  -0.067   0.111   0.004  -0.010   0.010


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


    CHARGE:  cpu time      8.7510: real time      8.8075
    FORLOC:  cpu time      0.7794: real time      0.7833
    FORNL :  cpu time    282.8408: real time    284.6103
    STRESS:  cpu time    217.5190: real time    219.4578
    FORCOR:  cpu time      1.3200: real time      1.3276
    FORHAR:  cpu time      0.9729: real time      0.9781
    MIXING:  cpu time      0.0333: real time      0.0336
    OFIELD:  cpu time      0.0002: real time      0.0008

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

         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)  -12.29034

 E6    (eV) :    -9.1812
 E8    (eV) :    -3.1091
 % E8        : 25.30
    FORVDW:  cpu time      3.7773: real time      3.8028

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   277.91387   277.91387   277.91387
  Ewald  847452.65208845746.96599************  3165.51248 -5004.03817 -7442.57640
  Hartree855337.93043855012.73109************  1028.63642 -1380.92715 -2133.15881
  E(xc)   -2483.73196 -2493.14182 -2440.82161    14.22872   -24.60246   -36.04588
  Local  ************************************ -3857.25045  5797.41767  8727.33865
  n-local  -962.50101  -923.00842 -1120.07555   -51.70680    92.56995   132.69788
  augment    35.95895    36.22787    34.70266    -0.42049     0.59651     0.89456
  Kinetic 10775.52337 10988.91566  9883.85219  -296.09322   513.87534   743.32225
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW       -15.28333   -15.23157   -13.35044     0.21096    -0.42038    -0.77898
  -------------------------------------------------------------------------------------
  Total       3.52340     1.87986    13.61067     3.11762    -5.52869    -8.30674
  in kB       0.86030     0.45900     3.32327     0.76122    -1.34992    -2.02823
  external pressure =        1.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      900.00
  volume of cell :     6561.83
      direct lattice vectors                 reciprocal lattice vectors
     9.089992317  0.000000000  0.000000000     0.110011094 -0.021336282  0.054062792
     1.983545134 10.227272621  0.000000000    -0.000000000  0.097777779  0.038588726
   -40.089351639-27.856191050 70.583219390     0.000000000  0.000000000  0.014167673

  length of vectors
     9.089992317 10.417847981 85.820244431     0.124420510  0.105117000  0.014167673


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.655E+02 0.415E+02 -.138E+04   -.681E+02 -.433E+02 0.139E+04   0.227E+01 0.160E+01 -.332E+01   -.566E-03 -.386E-03 -.729E-03
   0.627E+02 0.436E+02 -.576E+02   -.654E+02 -.455E+02 0.629E+02   0.289E+01 0.200E+01 -.499E+01   0.340E-03 0.232E-03 0.236E-02
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.289E+01 0.200E+01 -.499E+01   0.242E-03 0.163E-03 -.680E-03
   0.627E+02 0.436E+02 0.131E+03   -.654E+02 -.455E+02 -.125E+03   0.289E+01 0.200E+01 -.499E+01   0.275E-03 0.190E-03 0.889E-03
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.201E+01 -.499E+01   0.143E-03 0.109E-03 -.223E-02
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.201E+01 -.499E+01   0.144E-03 0.109E-03 -.223E-02
   0.630E+02 0.432E+02 0.882E+03   -.658E+02 -.451E+02 -.877E+03   0.292E+01 0.203E+01 -.503E+01   0.760E-04 0.153E-03 -.562E-02
   0.629E+02 0.434E+02 -.999E+03   -.656E+02 -.453E+02 0.100E+04   0.287E+01 0.199E+01 -.495E+01   0.161E-03 0.203E-03 0.233E-02
   0.655E+02 0.415E+02 -.138E+04   -.681E+02 -.433E+02 0.139E+04   0.227E+01 0.160E+01 -.332E+01   -.566E-03 -.386E-03 -.729E-03
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.289E+01 0.200E+01 -.499E+01   0.397E-03 0.288E-03 0.506E-02
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.289E+01 0.200E+01 -.499E+01   0.242E-03 0.163E-03 -.679E-03
   0.626E+02 0.437E+02 0.695E+03   -.654E+02 -.456E+02 -.690E+03   0.288E+01 0.200E+01 -.497E+01   0.163E-03 0.454E-04 -.433E-02
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.289E+01 0.200E+01 -.499E+01   0.243E-03 0.162E-03 -.680E-03
   0.626E+02 0.437E+02 0.695E+03   -.654E+02 -.456E+02 -.690E+03   0.288E+01 0.200E+01 -.497E+01   0.160E-03 0.466E-04 -.433E-02
   0.629E+02 0.434E+02 -.999E+03   -.656E+02 -.453E+02 0.100E+04   0.287E+01 0.199E+01 -.495E+01   0.161E-03 0.203E-03 0.233E-02
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.201E+01 -.499E+01   0.144E-03 0.112E-03 -.223E-02
   0.630E+02 0.432E+02 0.882E+03   -.658E+02 -.451E+02 -.877E+03   0.292E+01 0.203E+01 -.503E+01   0.797E-04 0.163E-03 -.558E-02
   0.621E+02 0.442E+02 -.118E+04   -.648E+02 -.461E+02 0.119E+04   0.290E+01 0.201E+01 -.500E+01   -.640E-03 -.434E-03 0.522E-03
   0.629E+02 0.434E+02 -.999E+03   -.656E+02 -.453E+02 0.100E+04   0.287E+01 0.199E+01 -.495E+01   0.161E-03 0.203E-03 0.233E-02
   0.627E+02 0.436E+02 -.622E+03   -.654E+02 -.455E+02 0.627E+03   0.289E+01 0.200E+01 -.499E+01   0.406E-03 0.255E-03 0.567E-02
   0.627E+02 0.436E+02 0.319E+03   -.654E+02 -.455E+02 -.313E+03   0.289E+01 0.200E+01 -.499E+01   0.243E-03 0.163E-03 -.679E-03
   0.627E+02 0.436E+02 -.576E+02   -.654E+02 -.455E+02 0.629E+02   0.289E+01 0.200E+01 -.499E+01   0.340E-03 0.232E-03 0.236E-02
   0.627E+02 0.436E+02 -.622E+03   -.654E+02 -.455E+02 0.627E+03   0.289E+01 0.200E+01 -.499E+01   0.406E-03 0.255E-03 0.568E-02
   0.627E+02 0.436E+02 -.246E+03   -.654E+02 -.455E+02 0.251E+03   0.289E+01 0.200E+01 -.499E+01   0.398E-03 0.269E-03 0.375E-02
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.201E+01 -.500E+01   0.218E-03 0.153E-03 0.521E-02
   0.621E+02 0.442E+02 -.118E+04   -.648E+02 -.461E+02 0.119E+04   0.290E+01 0.201E+01 -.500E+01   -.641E-03 -.434E-03 0.523E-03
   0.627E+02 0.436E+02 -.246E+03   -.654E+02 -.455E+02 0.251E+03   0.289E+01 0.200E+01 -.499E+01   0.398E-03 0.269E-03 0.375E-02
   0.627E+02 0.436E+02 0.131E+03   -.654E+02 -.455E+02 -.125E+03   0.289E+01 0.200E+01 -.499E+01   0.275E-03 0.190E-03 0.889E-03
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.289E+01 0.200E+01 -.499E+01   0.397E-03 0.289E-03 0.506E-02
   0.627E+02 0.436E+02 -.576E+02   -.654E+02 -.455E+02 0.629E+02   0.289E+01 0.200E+01 -.499E+01   0.340E-03 0.232E-03 0.236E-02
   0.651E+02 0.458E+02 -.150E+04   -.674E+02 -.476E+02 0.151E+04   0.183E+01 0.146E+01 -.291E+01   -.601E-03 -.436E-03 -.569E-03
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.289E+01 0.200E+01 -.499E+01   0.397E-03 0.289E-03 0.506E-02
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.201E+01 -.500E+01   0.218E-03 0.153E-03 0.521E-02
   0.621E+02 0.442E+02 -.118E+04   -.648E+02 -.461E+02 0.119E+04   0.290E+01 0.201E+01 -.500E+01   -.641E-03 -.434E-03 0.523E-03
   0.627E+02 0.436E+02 -.246E+03   -.654E+02 -.455E+02 0.251E+03   0.289E+01 0.200E+01 -.499E+01   0.399E-03 0.269E-03 0.375E-02
   0.627E+02 0.436E+02 0.131E+03   -.654E+02 -.455E+02 -.125E+03   0.289E+01 0.200E+01 -.499E+01   0.275E-03 0.190E-03 0.889E-03
   0.627E+02 0.436E+02 0.131E+03   -.654E+02 -.455E+02 -.125E+03   0.289E+01 0.200E+01 -.499E+01   0.275E-03 0.189E-03 0.889E-03
   0.627E+02 0.436E+02 0.507E+03   -.655E+02 -.455E+02 -.502E+03   0.289E+01 0.201E+01 -.499E+01   0.144E-03 0.110E-03 -.223E-02
   0.627E+02 0.436E+02 -.434E+03   -.654E+02 -.455E+02 0.439E+03   0.289E+01 0.200E+01 -.499E+01   0.397E-03 0.288E-03 0.506E-02
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.201E+01 -.500E+01   0.218E-03 0.153E-03 0.521E-02
   0.627E+02 0.436E+02 -.576E+02   -.654E+02 -.455E+02 0.629E+02   0.289E+01 0.200E+01 -.499E+01   0.341E-03 0.232E-03 0.236E-02
   0.630E+02 0.432E+02 0.882E+03   -.658E+02 -.451E+02 -.877E+03   0.292E+01 0.203E+01 -.503E+01   0.434E-04 0.131E-03 -.560E-02
   0.627E+02 0.436E+02 -.810E+03   -.654E+02 -.455E+02 0.815E+03   0.289E+01 0.201E+01 -.500E+01   0.218E-03 0.153E-03 0.521E-02
   0.634E+02 0.412E+02 0.123E+04   -.666E+02 -.434E+02 -.122E+04   0.266E+01 0.175E+01 -.507E+01   -.293E-03 -.288E-03 -.249E-02
   0.655E+02 0.415E+02 -.138E+04   -.681E+02 -.433E+02 0.139E+04   0.227E+01 0.160E+01 -.332E+01   -.566E-03 -.386E-03 -.729E-03
   0.634E+02 0.412E+02 0.123E+04   -.666E+02 -.434E+02 -.122E+04   0.266E+01 0.175E+01 -.507E+01   -.156E-03 -.194E-03 -.278E-02
   0.616E+02 0.452E+02 0.108E+04   -.644E+02 -.472E+02 -.107E+04   0.267E+01 0.188E+01 -.470E+01   0.498E-03 0.346E-03 -.629E-02
   0.651E+02 0.458E+02 -.150E+04   -.674E+02 -.476E+02 0.151E+04   0.183E+01 0.146E+01 -.291E+01   -.600E-03 -.435E-03 -.570E-03
   0.634E+02 0.412E+02 0.123E+04   -.666E+02 -.434E+02 -.122E+04   0.266E+01 0.175E+01 -.507E+01   -.942E-04 -.124E-03 -.273E-02
   0.629E+02 0.434E+02 -.999E+03   -.656E+02 -.453E+02 0.100E+04   0.287E+01 0.199E+01 -.495E+01   0.161E-03 0.203E-03 0.233E-02
   0.655E+02 0.415E+02 -.138E+04   -.681E+02 -.433E+02 0.139E+04   0.227E+01 0.160E+01 -.332E+01   -.566E-03 -.386E-03 -.729E-03
   0.630E+02 0.432E+02 0.882E+03   -.658E+02 -.451E+02 -.877E+03   0.292E+01 0.203E+01 -.503E+01   0.634E-04 0.153E-03 -.561E-02
   0.616E+02 0.452E+02 0.108E+04   -.644E+02 -.472E+02 -.107E+04   0.267E+01 0.188E+01 -.470E+01   0.546E-03 0.300E-03 -.629E-02
   0.627E+02 0.436E+02 -.622E+03   -.654E+02 -.455E+02 0.627E+03   0.289E+01 0.200E+01 -.499E+01   0.406E-03 0.255E-03 0.568E-02
   0.621E+02 0.442E+02 -.118E+04   -.648E+02 -.461E+02 0.119E+04   0.290E+01 0.201E+01 -.500E+01   -.640E-03 -.434E-03 0.522E-03
   0.616E+02 0.452E+02 0.108E+04   -.644E+02 -.472E+02 -.107E+04   0.267E+01 0.188E+01 -.470E+01   0.448E-03 0.242E-03 -.621E-02
   0.626E+02 0.437E+02 0.695E+03   -.654E+02 -.456E+02 -.690E+03   0.288E+01 0.200E+01 -.497E+01   0.169E-03 0.449E-04 -.432E-02
   0.651E+02 0.458E+02 -.150E+04   -.674E+02 -.476E+02 0.151E+04   0.183E+01 0.146E+01 -.291E+01   -.600E-03 -.435E-03 -.570E-03
   0.651E+02 0.458E+02 -.150E+04   -.674E+02 -.476E+02 0.151E+04   0.183E+01 0.146E+01 -.291E+01   -.600E-03 -.436E-03 -.569E-03
   0.634E+02 0.412E+02 0.123E+04   -.666E+02 -.434E+02 -.122E+04   0.266E+01 0.175E+01 -.507E+01   -.140E-03 -.169E-03 -.274E-02
   0.627E+02 0.436E+02 -.246E+03   -.654E+02 -.455E+02 0.251E+03   0.289E+01 0.200E+01 -.499E+01   0.399E-03 0.269E-03 0.375E-02
   0.627E+02 0.436E+02 -.622E+03   -.654E+02 -.455E+02 0.627E+03   0.289E+01 0.200E+01 -.499E+01   0.406E-03 0.255E-03 0.567E-02
   0.626E+02 0.437E+02 0.695E+03   -.654E+02 -.456E+02 -.690E+03   0.288E+01 0.200E+01 -.497E+01   0.164E-03 0.556E-04 -.432E-02
   0.616E+02 0.452E+02 0.108E+04   -.644E+02 -.472E+02 -.107E+04   0.267E+01 0.188E+01 -.470E+01   0.417E-03 0.287E-03 -.620E-02
   0.153E+02 0.106E+02 0.901E+01   -.180E+02 -.125E+02 -.424E+01   0.282E+01 0.196E+01 -.493E+01   0.265E-04 0.176E-04 0.492E-03
   0.153E+02 0.106E+02 -.851E+02   -.180E+02 -.125E+02 0.898E+02   0.282E+01 0.196E+01 -.493E+01   0.496E-04 0.307E-04 0.118E-02
   0.153E+02 0.106E+02 -.851E+02   -.180E+02 -.125E+02 0.898E+02   0.282E+01 0.196E+01 -.493E+01   0.496E-04 0.307E-04 0.118E-02
   0.153E+02 0.106E+02 0.901E+01   -.180E+02 -.125E+02 -.424E+01   0.282E+01 0.196E+01 -.493E+01   0.265E-04 0.176E-04 0.492E-03
   0.153E+02 0.106E+02 -.179E+03   -.180E+02 -.125E+02 0.184E+03   0.282E+01 0.196E+01 -.493E+01   0.753E-04 0.456E-04 0.139E-02
   0.206E+02 0.137E+02 -.391E+03   -.231E+02 -.154E+02 0.395E+03   0.277E+01 0.194E+01 -.486E+01   -.342E-05 -.851E-05 -.288E-03
   0.153E+02 0.107E+02 -.226E+03   -.180E+02 -.125E+02 0.231E+03   0.282E+01 0.196E+01 -.493E+01   -.333E-04 -.412E-04 0.105E-02
   0.150E+02 0.109E+02 -.319E+03   -.177E+02 -.128E+02 0.324E+03   0.282E+01 0.196E+01 -.493E+01   -.454E-04 -.269E-04 -.271E-03
   0.153E+02 0.106E+02 0.901E+01   -.180E+02 -.125E+02 -.424E+01   0.282E+01 0.196E+01 -.493E+01   0.265E-04 0.176E-04 0.492E-03
   0.153E+02 0.106E+02 -.132E+03   -.180E+02 -.125E+02 0.137E+03   0.282E+01 0.196E+01 -.493E+01   0.536E-04 0.411E-04 0.143E-02
   0.153E+02 0.107E+02 -.226E+03   -.180E+02 -.125E+02 0.231E+03   0.282E+01 0.196E+01 -.493E+01   -.332E-04 -.411E-04 0.105E-02
   0.206E+02 0.132E+02 -.374E+03   -.231E+02 -.149E+02 0.379E+03   0.280E+01 0.195E+01 -.484E+01   -.747E-05 0.620E-05 -.416E-03
   0.153E+02 0.106E+02 -.380E+02   -.180E+02 -.125E+02 0.428E+02   0.282E+01 0.196E+01 -.493E+01   0.402E-04 0.263E-04 0.847E-03
   0.154E+02 0.106E+02 -.273E+03   -.181E+02 -.124E+02 0.278E+03   0.282E+01 0.196E+01 -.493E+01   -.312E-06 0.658E-05 0.167E-03
   0.157E+02 0.102E+02 0.288E+03   -.185E+02 -.121E+02 -.283E+03   0.283E+01 0.196E+01 -.495E+01   0.854E-04 0.545E-04 -.119E-02
   0.153E+02 0.106E+02 -.132E+03   -.180E+02 -.125E+02 0.137E+03   0.282E+01 0.196E+01 -.493E+01   0.536E-04 0.411E-04 0.143E-02
   0.153E+02 0.106E+02 -.179E+03   -.180E+02 -.125E+02 0.184E+03   0.282E+01 0.196E+01 -.493E+01   0.752E-04 0.456E-04 0.139E-02
   0.154E+02 0.106E+02 -.273E+03   -.181E+02 -.124E+02 0.278E+03   0.282E+01 0.196E+01 -.493E+01   -.326E-06 0.659E-05 0.167E-03
   0.206E+02 0.137E+02 -.391E+03   -.231E+02 -.154E+02 0.395E+03   0.277E+01 0.194E+01 -.486E+01   -.342E-05 -.851E-05 -.288E-03
   0.153E+02 0.106E+02 -.380E+02   -.180E+02 -.125E+02 0.428E+02   0.282E+01 0.196E+01 -.493E+01   0.403E-04 0.264E-04 0.847E-03
   0.206E+02 0.132E+02 -.374E+03   -.231E+02 -.149E+02 0.379E+03   0.280E+01 0.195E+01 -.484E+01   -.749E-05 0.618E-05 -.416E-03
   0.153E+02 0.106E+02 -.851E+02   -.180E+02 -.125E+02 0.898E+02   0.282E+01 0.196E+01 -.493E+01   0.496E-04 0.307E-04 0.118E-02
   0.153E+02 0.106E+02 -.132E+03   -.180E+02 -.125E+02 0.137E+03   0.282E+01 0.196E+01 -.493E+01   0.536E-04 0.411E-04 0.143E-02
   0.150E+02 0.109E+02 -.319E+03   -.177E+02 -.128E+02 0.324E+03   0.282E+01 0.196E+01 -.493E+01   -.454E-04 -.269E-04 -.271E-03
   0.153E+02 0.107E+02 -.226E+03   -.180E+02 -.125E+02 0.231E+03   0.282E+01 0.196E+01 -.493E+01   -.332E-04 -.412E-04 0.105E-02
   0.152E+02 0.109E+02 0.245E+03   -.179E+02 -.127E+02 -.240E+03   0.281E+01 0.196E+01 -.492E+01   0.302E-03 0.177E-03 -.200E-02
   0.153E+02 0.106E+02 0.103E+03   -.180E+02 -.125E+02 -.983E+02   0.282E+01 0.196E+01 -.493E+01   0.439E-05 0.461E-05 -.262E-03
   0.150E+02 0.109E+02 -.319E+03   -.177E+02 -.128E+02 0.324E+03   0.282E+01 0.196E+01 -.493E+01   -.455E-04 -.270E-04 -.271E-03
   0.153E+02 0.106E+02 -.851E+02   -.180E+02 -.125E+02 0.898E+02   0.282E+01 0.196E+01 -.493E+01   0.497E-04 0.307E-04 0.118E-02
   0.152E+02 0.109E+02 0.245E+03   -.179E+02 -.127E+02 -.240E+03   0.281E+01 0.196E+01 -.492E+01   0.283E-03 0.167E-03 -.199E-02
   0.153E+02 0.106E+02 0.150E+03   -.180E+02 -.125E+02 -.145E+03   0.282E+01 0.196E+01 -.493E+01   -.823E-06 -.772E-05 -.704E-03
   0.154E+02 0.106E+02 -.273E+03   -.181E+02 -.124E+02 0.278E+03   0.282E+01 0.196E+01 -.493E+01   -.306E-06 0.659E-05 0.167E-03
   0.206E+02 0.132E+02 -.374E+03   -.231E+02 -.149E+02 0.379E+03   0.280E+01 0.195E+01 -.484E+01   -.751E-05 0.617E-05 -.416E-03
   0.153E+02 0.106E+02 0.560E+02   -.180E+02 -.125E+02 -.513E+02   0.282E+01 0.196E+01 -.493E+01   0.134E-04 0.816E-05 0.125E-03
   0.153E+02 0.106E+02 0.150E+03   -.180E+02 -.125E+02 -.145E+03   0.282E+01 0.196E+01 -.493E+01   -.146E-05 -.684E-05 -.705E-03
   0.153E+02 0.106E+02 0.150E+03   -.180E+02 -.125E+02 -.145E+03   0.282E+01 0.196E+01 -.493E+01   -.967E-06 -.735E-05 -.704E-03
   0.153E+02 0.107E+02 -.226E+03   -.180E+02 -.125E+02 0.231E+03   0.282E+01 0.196E+01 -.493E+01   -.333E-04 -.412E-04 0.105E-02
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 -----------------------------------------------------------------------------------------------
   0.815E+03 0.564E+03 -.139E+04   0.367E-11 0.583E-12 0.659E-11   -.778E+03 -.538E+03 0.142E+04   -.189E-01 -.133E-01 0.838E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
    -27.22782    -18.91932     47.93859        -0.485640     -0.360207      0.534961
    -16.52525     -6.42492     35.71546        -0.026291     -0.019097      0.111604
    -17.31009     -7.60346     32.22313        -0.026599     -0.019314      0.112270
    -16.52525    -10.84942     33.96930        -0.026204     -0.019021      0.111419
    -17.31009    -12.02796     30.47697        -0.025404     -0.018418      0.110104
     -9.00494     -4.35751     30.47697        -0.025404     -0.018418      0.110104
     -9.78978     -5.53606     26.98465        -0.035048     -0.025820      0.120383
    -25.24427    -17.54105     44.44627        -0.034754     -0.024803      0.120057
    -24.45943    -16.36250     47.93859        -0.485640     -0.360207      0.534961
    -21.27718    -10.36001     39.20778        -0.026119     -0.018970      0.111250
    -10.98848    -10.16028     32.22313        -0.026599     -0.019314      0.112270
    -11.77332    -11.33883     28.73081        -0.030795     -0.022425      0.119714
    -14.54171     -5.04664     32.22313        -0.026599     -0.019314      0.112270
    -15.32655     -6.22519     28.73081        -0.030795     -0.022425      0.119714
    -22.47589    -14.98423     44.44627        -0.034754     -0.024803      0.120057
    -14.54171     -9.47114     30.47697        -0.025404     -0.018418      0.110104
    -15.32655    -10.64969     26.98465        -0.035048     -0.025820      0.120383
    -25.24427    -13.11655     46.19243        -0.030838     -0.025422      0.136983
    -16.93912     -9.87059     44.44627        -0.034754     -0.024803      0.120057
    -17.72396    -11.04914     40.95394        -0.026482     -0.019225      0.111668
    -13.75687    -12.71710     32.22313        -0.026599     -0.019314      0.112270
    -12.97203    -11.53855     35.71546        -0.026291     -0.019097      0.111604
    -20.49234    -13.60596     40.95394        -0.026482     -0.019225      0.111668
    -21.27718    -14.78451     37.46162        -0.026299     -0.019089      0.111526
    -23.26073    -11.73828     42.70011        -0.025465     -0.018452      0.110252
    -22.47589    -10.55973     46.19243        -0.030838     -0.025422      0.136983
    -12.97203     -7.11405     37.46162        -0.026299     -0.019089      0.111526
    -13.75687     -8.29260     33.96930        -0.026204     -0.019021      0.111419
    -14.95557    -12.91682     39.20778        -0.026119     -0.018970      0.111250
    -15.74041    -14.09537     35.71546        -0.026291     -0.019097      0.111604
    -24.45943    -11.93800     49.68475        -0.697040     -0.549638      1.435656
    -18.50880     -7.80319     39.20778        -0.026119     -0.018970      0.111250
    -19.70750    -16.85191     42.70011        -0.025465     -0.018452      0.110252
    -18.92266    -15.67337     46.19243        -0.030838     -0.025422      0.136983
    -18.50880    -12.22769     37.46162        -0.026299     -0.019089      0.111526
    -19.29364    -13.40623     33.96930        -0.026204     -0.019021      0.111419
    -10.98848     -5.73578     33.96930        -0.026204     -0.019021      0.111419
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    -16.93912    -14.29510     42.70011        -0.025465     -0.018452      0.110252
    -19.29364     -8.98173     35.71546        -0.026291     -0.019097      0.111604
     -7.02139     -2.97924     26.98465        -0.035048     -0.025820      0.120383
    -20.49234     -9.18146     42.70011        -0.025465     -0.018452      0.110252
     -5.03785     -1.60097     23.49232        -0.797564     -0.538318      1.388391
    -21.69105    -13.80568     47.93859        -0.485640     -0.360207      0.534961
     -7.80623     -4.15778     23.49232        -0.797564     -0.538318      1.388391
     -7.02139     -7.40374     25.23849        -0.332636     -0.248381      0.606546
    -23.67459    -19.60846     49.68475        -0.697040     -0.549638      1.435656
    -13.34300     -9.27142     23.49232        -0.797564     -0.538318      1.388391
    -19.70750    -12.42741     44.44627        -0.034754     -0.024803      0.120057
    -18.92266    -11.24887     47.93859        -0.485640     -0.360207      0.534961
    -12.55816     -8.09287     26.98465        -0.035048     -0.025820      0.120383
    -10.57462     -2.29010     25.23849        -0.332636     -0.248381      0.606546
    -14.95557     -8.49232     40.95394        -0.026482     -0.019225      0.111668
    -21.69105    -18.23018     46.19243        -0.030838     -0.025422      0.136983
    -13.34300     -4.84692     25.23849        -0.332636     -0.248381      0.606546
    -12.55816     -3.66837     28.73081        -0.030795     -0.022425      0.119714
    -27.22782    -14.49482     49.68475        -0.697040     -0.549638      1.435656
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    -10.57462     -6.71460     23.49232        -0.797564     -0.538318      1.388391
    -15.74041     -9.67087     37.46162        -0.026299     -0.019089      0.111526
    -23.26073    -16.16278     40.95394        -0.026482     -0.019225      0.111668
     -9.00494     -8.78201     28.73081        -0.030795     -0.022425      0.119714
     -9.78978     -9.96056     25.23849        -0.332636     -0.248381      0.606546
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    -21.78749    -15.13909     38.36009        -0.059847     -0.042684     -0.322390
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    -19.80394    -13.76082     34.86776        -0.059829     -0.042660     -0.322397
    -21.00265    -13.96055     41.85241        -0.059254     -0.042364     -0.323559
    -24.18490    -19.96304     50.58322         0.105804      0.111981     -0.613679
    -21.00265     -9.53605     43.59857        -0.061890     -0.043816     -0.318654
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    -11.49879     -6.09037     34.86776        -0.059829     -0.042660     -0.322397
    -21.78749    -10.71459     40.10625        -0.060132     -0.042843     -0.321817
    -20.21781    -17.20650     43.59857        -0.061890     -0.043816     -0.318654
    -27.73812    -19.27391     48.83706         0.130236      0.088431     -0.433189
    -19.80394     -9.33632     36.61392        -0.059893     -0.042706     -0.322330
    -20.21781    -12.78200     45.34473        -0.046857     -0.034603     -0.335361
    -11.08492     -7.06919     24.39079        -0.106436     -0.079627     -0.292894
    -19.01910     -8.15777     40.10625        -0.060132     -0.042843     -0.321817
    -23.77103    -16.51736     41.85241        -0.059254     -0.042364     -0.323559
    -22.98619    -15.33882     45.34473        -0.046857     -0.034603     -0.335361
    -27.73812    -14.84941     50.58322         0.105804      0.111981     -0.613679
    -16.25072    -14.44996     36.61392        -0.059893     -0.042706     -0.322330
    -19.43297    -11.60345     48.83706         0.130236      0.088431     -0.433189
    -13.48233     -7.46864     38.36009        -0.059847     -0.042684     -0.322390
    -15.46588    -13.27141     40.10625        -0.060132     -0.042843     -0.321817
    -22.98619    -10.91432     47.09090        -0.077628     -0.048390     -0.301193
    -23.77103    -12.09286     43.59857        -0.061890     -0.043816     -0.318654
    -11.08492     -2.64469     26.13695        -0.068908     -0.047430     -0.339757
    -12.28363     -7.26891     31.37544        -0.059905     -0.042602     -0.322024
    -25.75458    -13.47113     47.09090        -0.077628     -0.048390     -0.301193
    -16.25072    -10.02546     38.36009        -0.059847     -0.042684     -0.322390
    -13.85331     -5.20151     26.13695        -0.068908     -0.047430     -0.339757
    -13.06847     -4.02296     29.62928        -0.059283     -0.042683     -0.324563
    -25.75458    -17.89564     45.34473        -0.046857     -0.034603     -0.335361
    -24.96974    -16.71709     48.83706         0.130236      0.088431     -0.433189
    -15.05201     -5.40123     33.12160        -0.059744     -0.042639     -0.322763
    -15.83685     -6.57978     29.62928        -0.059283     -0.042683     -0.324563
    -12.28363    -11.69341     29.62928        -0.059283     -0.042683     -0.324563
    -17.44942    -14.64968     43.59857        -0.061890     -0.043816     -0.318654
    -15.83685    -11.00428     27.88311        -0.062141     -0.042112     -0.315508
    -10.30008    -10.31514     26.13695        -0.068908     -0.047430     -0.339757
     -9.51524     -9.13660     29.62928        -0.059283     -0.042683     -0.324563
    -24.96974    -12.29259     50.58322         0.105804      0.111981     -0.613679
     -7.53170     -3.33382     27.88311        -0.062141     -0.042112     -0.315508
     -8.31654     -4.51237     24.39079        -0.106436     -0.079627     -0.292894
    -15.05201     -9.82573     31.37544        -0.059905     -0.042602     -0.322024
    -13.06847     -8.44746     27.88311        -0.062141     -0.042112     -0.315508
    -10.30008     -5.89064     27.88311        -0.062141     -0.042112     -0.315508
     -9.51524     -4.71209     31.37544        -0.059905     -0.042602     -0.322024
    -13.48233    -11.89314     36.61392        -0.059893     -0.042706     -0.322330
    -14.26717    -13.07169     33.12160        -0.059744     -0.042639     -0.322763
    -22.20135    -14.16027     48.83706         0.130236      0.088431     -0.433189
     -5.54815     -1.95555     24.39079        -0.106436     -0.079627     -0.292894
    -21.41651    -17.40622     50.58322         0.105804      0.111981     -0.613679
    -17.03556     -6.77950     36.61392        -0.059893     -0.042706     -0.322330
    -17.82040     -7.95805     33.12160        -0.059744     -0.042639     -0.322763
    -22.20135    -18.58477     47.09090        -0.077628     -0.048390     -0.301193
    -18.23426    -11.40373     41.85241        -0.059254     -0.042364     -0.323559
    -17.44942    -10.22518     45.34473        -0.046857     -0.034603     -0.335361
    -17.03556    -11.20400     34.86776        -0.059829     -0.042660     -0.322397
    -17.82040    -12.38255     31.37544        -0.059905     -0.042602     -0.322024
    -13.85331     -9.62601     24.39079        -0.106436     -0.079627     -0.292894
    -15.46588     -8.84691     41.85241        -0.059254     -0.042364     -0.323559
    -18.23426    -15.82823     40.10625        -0.060132     -0.042843     -0.321817
     -7.53170     -7.75832     26.13695        -0.068908     -0.047430     -0.339757
    -11.49879    -10.51487     33.12160        -0.059744     -0.042639     -0.322763
    -19.16567    -12.05092     43.49228         0.087453      0.062793      0.211785
    -21.93405    -14.60773     43.49228         0.087453      0.062793      0.211785
    -24.70244    -12.74005     45.23845         0.097776      0.070725      0.175809
    -21.93405    -10.18323     45.23845         0.097776      0.070725      0.175809
    -21.14921    -17.85369     45.23845         0.097776      0.070725      0.175809
    -18.38083    -15.29687     45.23845         0.097776      0.070725      0.175809
    -16.39728     -9.49410     43.49228         0.087453      0.062793      0.211785
    -26.68598    -18.54282     46.98461         0.331562      0.256297      0.048253
    -23.91760    -15.98601     46.98461         0.331562      0.256297      0.048253
    -26.68598    -14.11832     48.73077         0.548226      0.409437     -0.744754
    -23.91760    -11.56151     48.73077         0.548226      0.409437     -0.744754
    -23.13276    -19.23196     48.73077         0.548226      0.409437     -0.744754
    -20.36437    -16.67514     48.73077         0.548226      0.409437     -0.744754
    -24.70244    -17.16455     43.49228         0.087453      0.062793      0.211785
    -14.41374     -8.11583     39.99996         0.085935      0.061656      0.211107
    -10.44665     -5.35928     33.01531         0.086001      0.061652      0.211021
    -16.39728    -13.91860     41.74612         0.086449      0.061851      0.209428
    -13.99987     -4.67015     31.26915         0.085976      0.061774      0.212096
    -16.76826     -7.22697     31.26915         0.085976      0.061774      0.212096
    -13.99987     -9.09465     29.52299         0.086441      0.061522      0.209687
    -16.76826    -11.65147     29.52299         0.086441      0.061522      0.209687
     -6.47956     -2.60274     26.03066         0.107247      0.068439      0.173996
     -9.24794     -5.15956     26.03066         0.107247      0.068439      0.173996
     -8.46310     -8.40551     27.77683         0.086883      0.063867      0.217767
    -11.23149    -10.96233     27.77683         0.086883      0.063867      0.217767
    -12.01633     -3.29188     27.77683         0.086883      0.063867      0.217767
    -13.21503    -12.34060     31.26915         0.085976      0.061774      0.212096
    -14.78471     -5.84869     27.77683         0.086883      0.063867      0.217767
    -14.78471    -10.27319     26.03066         0.107247      0.068439      0.173996
     -4.49601     -1.22447     22.53834         0.914940      0.640106     -1.209356
     -7.26440     -3.78129     22.53834         0.914940      0.640106     -1.209356
     -6.47956     -7.02724     24.28450         0.455952      0.318198     -0.380569
     -9.24794     -9.58406     24.28450         0.455952      0.318198     -0.380569
    -10.03278     -1.91360     24.28450         0.455952      0.318198     -0.380569
    -12.80117     -4.47042     24.28450         0.455952      0.318198     -0.380569
    -10.03278     -6.33811     22.53834         0.914940      0.640106     -1.209356
    -12.80117     -8.89492     22.53834         0.914940      0.640106     -1.209356
    -12.01633     -7.71638     26.03066         0.107247      0.068439      0.173996
    -10.44665     -9.78378     31.26915         0.085976      0.061774      0.212096
    -11.23149     -6.53783     29.52299         0.086441      0.061522      0.209687
     -8.46310     -3.98101     29.52299         0.086441      0.061522      0.209687
    -19.16567    -16.47542     41.74612         0.086449      0.061851      0.209428
    -19.95051     -8.80496     41.74612         0.086449      0.061851      0.209428
    -22.71889    -11.36178     41.74612         0.086449      0.061851      0.209428
    -19.95051    -13.22946     39.99996         0.085935      0.061656      0.211107
    -22.71889    -15.78628     39.99996         0.085935      0.061656      0.211107
    -12.43019     -6.73755     36.50764         0.086016      0.061682      0.210971
    -15.19858     -9.29437     36.50764         0.086016      0.061682      0.210971
    -14.41374    -12.54033     38.25380         0.086012      0.061668      0.210854
    -17.18212    -15.09715     38.25380         0.086012      0.061668      0.210854
    -17.96696     -7.42669     38.25380         0.086012      0.061668      0.210854
    -20.73535     -9.98351     38.25380         0.086012      0.061668      0.210854
    -17.96696    -11.85119     36.50764         0.086016      0.061682      0.210971
    -20.73535    -14.40801     36.50764         0.086016      0.061682      0.210971
    -21.14921    -13.42919     46.98461         0.331562      0.256297      0.048253
    -13.21503     -7.91610     33.01531         0.086001      0.061652      0.211021
    -12.43019    -11.16206     34.76147         0.086016      0.061680      0.211199
    -15.19858    -13.71887     34.76147         0.086016      0.061680      0.211199
    -15.98342     -6.04842     34.76147         0.086016      0.061680      0.211199
    -18.75180     -8.60524     34.76147         0.086016      0.061680      0.211199
    -15.98342    -10.47292     33.01531         0.086001      0.061652      0.211021
    -18.75180    -13.02974     33.01531         0.086001      0.061652      0.211021
    -17.18212    -10.67264     39.99996         0.085935      0.061656      0.211107
    -18.38083    -10.87237     46.98461         0.331562      0.256297      0.048253
 -----------------------------------------------------------------------------------
    total drift:                               37.147884     25.812285     31.288265


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1278.18123389 eV

  energy  without entropy=    -1277.95040914  energy(sigma->0) =    -1278.06582151
 


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


    POTLOK:  cpu time      0.8602: real time      0.8650


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


 writing wavefunctions
     LOOP+:  cpu time   1818.5024: real time   1833.8352
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1699017. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :     280048. kBytes
   fftplans  :     103727. kBytes
   grid      :     183036. kBytes
   one-center:         73. kBytes
   wavefun   :    1102133. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     2080.493
                            User time (sec):     1976.930
                          System time (sec):      103.563
                         Elapsed time (sec):     2102.124
  
                   Maximum memory used (kb):     2022304.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1966544
                          Major page faults:          126
                 Voluntary context switches:         2168
