vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only                     
  
 MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
 build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2025.08.17  08:00:35
 running    4 mpi-ranks, on    1 nodes
 distrk:  each k-point on    4 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    4 groups


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


 INCAR:
   SYSTEM = Opt_BPADATPEQ3_4Nmol-1
   PREC = Accurate
   ENCUT = 400.000
   IBRION = 2
   NSW = 100
   ISIF = 2
   NELMIN = 10
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 300
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = .FALSE.
   LSCALAPACK = .FALSE.
   RWIGS = 0.77 0.32 0.75 0.73
   NPAR = 4

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
  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                   
  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                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     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=    0.0288 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
 
 
 POSCAR: Opt_BPADATPEQ3_4Nmol-1
  positions in direct lattice
  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  0.733  0.282  0.208-     2 1.37     4 1.39     8 1.55
     2  0.731  0.331  0.176-     1 1.37     3 1.38     7 1.55
     3  0.764  0.379  0.189-   589 1.09     2 1.38     6 1.43
     4  0.766  0.277  0.256-   590 1.09     1 1.39     5 1.43
     5  0.798  0.326  0.275-     4 1.43     6 1.44  1007 1.54
     6  0.798  0.377  0.239-   591 1.09     3 1.43     5 1.44
     7  0.689  0.324  0.126-  1005 1.50   981 1.51     2 1.55
     8  0.692  0.237  0.181-  1006 1.50   981 1.51     1 1.55
     9  0.894  0.313  0.328-    10 1.39    12 1.41  1007 1.54   333 1.63
    10  0.925  0.322  0.278-   593 1.07     9 1.39    11 1.41   334 1.81
    11  0.984  0.313  0.278-   592 1.08    10 1.41    14 1.42
    12  0.922  0.293  0.377-   594 1.09    13 1.41     9 1.41
    13  0.982  0.284  0.377-   595 1.09    14 1.39    12 1.41
    14  0.013  0.294  0.328-    13 1.39    11 1.42    15 1.57
    15  0.079  0.286  0.328-    29 1.53    28 1.54    16 1.56    14 1.57
    16  0.098  0.230  0.358-    17 1.41    19 1.41    15 1.56
    17  0.107  0.229  0.417-   597 1.09    16 1.41    18 1.41
    18  0.128  0.180  0.444-   596 1.09    21 1.40    17 1.41
    19  0.106  0.179  0.326-   598 1.09    16 1.41    20 1.42
    20  0.127  0.130  0.354-   599 1.09    21 1.41    19 1.42
    21  0.138  0.130  0.413-    18 1.40    20 1.41  1008 1.52
    22  0.222  0.067  0.436-    25 1.43    23 1.45  1008 1.53
    23  0.244  0.031  0.390-   601 1.09    24 1.44    22 1.45
    24  0.303  0.014  0.390-   600 1.09    27 1.39    23 1.44
    25  0.261  0.090  0.476-   602 1.09    26 1.39    22 1.43
    26  0.318  0.072  0.474-    27 1.38    25 1.39    30 1.55
    27  0.337  0.033  0.434-    26 1.38    24 1.39    31 1.56
    28  0.106  0.336  0.360-   603 1.09   605 1.09   604 1.09    15 1.54
    29  0.101  0.286  0.266-   608 1.08   606 1.09   607 1.09    15 1.53
    30  0.368  0.089  0.514-  1010 1.50   982 1.52    26 1.55
    31  0.401  0.018  0.446-  1009 1.50   982 1.52    27 1.56
    32  0.478  0.053  0.527-    33 1.40    35 1.42   982 1.55
    33  0.504  0.001  0.542-   610 1.09    32 1.40    34 1.40
    34  0.553  0.000  0.575-   609 1.09    37 1.40    33 1.40
    35  0.507  0.104  0.541-   611 1.06    36 1.38    32 1.42
    36  0.557  0.103  0.572-   612 1.09    35 1.38    37 1.39  1077 1.47
    37  0.578  0.052  0.593-    36 1.39    34 1.40  1011 1.50
    38  0.680  0.074  0.605-    41 1.40    39 1.41  1011 1.50
    39  0.725  0.095  0.638-   614 1.09    40 1.40    38 1.41
    40  0.776  0.113  0.611-   613 1.09    43 1.40    39 1.40
    41  0.685  0.073  0.545-   615 1.09    38 1.40    42 1.40
    42  0.735  0.091  0.519-   616 1.09    41 1.40    43 1.41
    43  0.781  0.110  0.552-    40 1.40    42 1.41  1012 1.51
    44  0.850  0.083  0.479-    47 1.39    45 1.40  1012 1.50
    45  0.897  0.089  0.443-   618 1.09    44 1.40    46 1.40
    46  0.908  0.048  0.401-   617 1.09    45 1.40    49 1.40
    47  0.814  0.036  0.473-   619 1.08    44 1.39    48 1.39
    48  0.824  0.995  0.431-   620 1.09    49 1.39    47 1.39
    49  0.871  0.001  0.395-   685 1.09    48 1.39    46 1.40
    50  0.024  0.771  0.749-    51 1.38    53 1.39    57 1.55
    51  0.077  0.796  0.750-    52 1.37    50 1.38    56 1.54
    52  0.089  0.846  0.723-   621 1.09    51 1.37    55 1.41
    53  0.979  0.794  0.718-   622 1.08    50 1.39    54 1.42
    54  0.989  0.846  0.689-    53 1.42    55 1.43  1015 1.51
    55  0.044  0.873  0.692-   623 1.09    52 1.41    54 1.43
    56  0.119  0.759  0.785-  1013 1.50   983 1.51    51 1.54  1045 1.61   252 1.83
    57  0.025  0.716  0.785-  1014 1.50   983 1.53    50 1.55   248 1.67
    58  0.885  0.851  0.660-    59 1.40    61 1.40  1015 1.51
    59  0.864  0.834  0.713-   625 1.09    58 1.40    60 1.41
    60  0.806  0.821  0.720-   624 1.09    59 1.41    63 1.42
    61  0.849  0.849  0.612-   626 1.09    58 1.40    62 1.42   232 1.83
    62  0.791  0.836  0.618-   627 1.09    63 1.39    61 1.42
    63  0.768  0.825  0.672-    62 1.39    60 1.42    64 1.56
    64  0.703  0.815  0.682-    78 1.53    77 1.54    65 1.56    63 1.56
    65  0.667  0.811  0.626-    66 1.40    68 1.41    64 1.56
    66  0.656  0.757  0.601-   629 1.09    65 1.40    67 1.41
    67  0.611  0.751  0.562-   628 1.09    66 1.41    70 1.41
    68  0.640  0.860  0.604-   630 1.09    65 1.41    69 1.42
    69  0.596  0.854  0.563-   631 1.08    68 1.42    70 1.42
    70  0.578  0.799  0.547-    67 1.41    69 1.42  1016 1.54
    71  0.510  0.831  0.467-    74 1.42    72 1.44  1016 1.51
    72  0.516  0.891  0.476-   633 1.08    73 1.42    71 1.44
    73  0.506  0.930  0.431-   632 1.09    76 1.38    72 1.42
    74  0.492  0.811  0.413-   634 1.09    75 1.37    71 1.42
    75  0.482  0.851  0.371-    74 1.37    76 1.37    79 1.53
    76  0.490  0.908  0.379-    75 1.37    73 1.38    80 1.54
    77  0.680  0.865  0.717-   635 1.08   636 1.09   637 1.09    64 1.54
    78  0.696  0.760  0.716-   639 1.09   640 1.09   638 1.09    64 1.53
    79  0.463  0.839  0.309-  1018 1.50   984 1.50    75 1.53
    80  0.478  0.940  0.323-  1017 1.50   984 1.50    76 1.54
    81  0.449  0.907  0.218-    84 1.39    82 1.40   984 1.50
    82  0.427  0.864  0.183-   642 1.09    83 1.39    81 1.40
    83  0.413  0.876  0.127-   641 1.09    86 1.39    82 1.39
    84  0.458  0.962  0.195-   643 1.09    85 1.38    81 1.39
    85  0.445  0.973  0.139-   644 1.08    84 1.38    86 1.40
    86  0.421  0.930  0.105-    83 1.39    85 1.40  1019 1.48
    87  0.428  0.000  0.029-    90 1.39    88 1.41  1019 1.49
    88  0.424  0.046  0.068-   646 1.09    89 1.40    87 1.41
    89  0.446  0.099  0.053-   645 1.09    88 1.40    92 1.40
    90  0.453  0.008  0.976-   647 1.09    87 1.39    91 1.40
    91  0.474  0.061  0.960-   648 1.09    90 1.40    92 1.41
    92  0.470  0.107  0.998-    89 1.40    91 1.41  1020 1.51
    93  0.535  0.190  0.020-    96 1.40    94 1.40  1020 1.51
    94  0.558  0.157  0.065-   650 1.09    93 1.40    95 1.41
    95  0.600  0.182  0.101-   649 1.09    98 1.40    94 1.41
    96  0.553  0.246  0.012-   651 1.09    93 1.40    97 1.40
    97  0.594  0.270  0.047-   652 1.09    98 1.40    96 1.40
    98  0.618  0.238  0.092-    97 1.40    95 1.40   981 1.54
    99  0.520  0.783  0.750-   100 1.38   102 1.38   106 1.55
   100  0.531  0.751  0.798-    99 1.38   101 1.38   105 1.55
   101  0.490  0.720  0.826-   653 1.09   100 1.38   104 1.42
   102  0.465  0.786  0.728-   654 1.09    99 1.38   103 1.42
   103  0.421  0.756  0.756-   102 1.42   104 1.44  1023 1.50
   104  0.433  0.722  0.805-   655 1.09   101 1.42   103 1.44
   105  0.595  0.756  0.813-  1021 1.50   985 1.51   100 1.55
   106  0.575  0.812  0.729-  1022 1.50   985 1.51    99 1.55
   107  0.357  0.814  0.698-   110 1.40   108 1.40  1023 1.49
   108  0.317  0.819  0.654-   657 1.09   107 1.40   109 1.40
   109  0.319  0.866  0.618-   656 1.09   108 1.40   112 1.41
   110  0.397  0.857  0.708-   658 1.09   111 1.39   107 1.40
   111  0.399  0.904  0.672-   659 1.09   110 1.39   112 1.39
   112  0.362  0.908  0.626-   111 1.39   109 1.41   113 1.53
   113  0.369  0.956  0.583-   112 1.53   114 1.53   127 1.53   126 1.54
   114  0.313  0.988  0.574-   115 1.39   117 1.41   113 1.53
   115  0.273  0.968  0.535-   661 1.09   116 1.39   114 1.39
   116  0.225  0.999  0.522-   660 1.09   115 1.39   119 1.40
   117  0.303  0.040  0.603-   662 1.10   118 1.40   114 1.41
   118  0.255  0.072  0.589-   663 1.09   117 1.40   119 1.41
   119  0.216  0.052  0.547-   116 1.40   118 1.41  1024 1.50
   120  0.129  0.101  0.580-   123 1.41   121 1.44  1024 1.50
   121  0.074  0.074  0.585-   665 1.09   122 1.43   120 1.44
   122  0.037  0.089  0.632-   664 1.10   125 1.39   121 1.43
   123  0.148  0.140  0.622-   666 1.09   124 1.38   120 1.41
   124  0.111  0.152  0.667-   125 1.38   123 1.38   128 1.54
   125  0.057  0.129  0.671-   124 1.38   122 1.39   129 1.55
   126  0.389  0.931  0.526-   668 1.09   669 1.09   667 1.09   113 1.54
   127  0.414  0.998  0.605-   672 1.09   670 1.09   671 1.09   113 1.53
   128  0.121  0.193  0.717-  1026 1.50   986 1.51   124 1.54
   129  0.027  0.153  0.724-  1025 1.50   986 1.51   125 1.55
   130  0.058  0.227  0.808-   133 1.39   131 1.40   986 1.53
   131  0.102  0.258  0.832-   674 1.09   130 1.40   132 1.41
   132  0.093  0.291  0.881-   673 1.09   135 1.39   131 1.41   413 1.77
   133  0.004  0.226  0.834-   675 1.09   130 1.39   134 1.40
   134  0.994  0.260  0.882-   676 1.09   133 1.40   135 1.40
   135  0.038  0.293  0.905-   132 1.39   134 1.40  1027 1.52
   136  0.066  0.383  0.957-   139 1.40   137 1.41  1027 1.53
   137  0.056  0.429  0.919-   678 1.09   136 1.41   138 1.42
   138  0.092  0.477  0.920-   677 1.09   141 1.40   137 1.42
   139  0.112  0.385  0.995-   679 1.09   136 1.40   140 1.41
   140  0.148  0.433  0.995-   680 1.09   141 1.40   139 1.41
   141  0.138  0.479  0.958-   138 1.40   140 1.40  1028 1.52
   142  0.152  0.578  0.923-   145 1.40   143 1.40  1028 1.51
   143  0.189  0.619  0.899-   682 1.09   144 1.40   142 1.40
   144  0.167  0.662  0.864-   681 1.09   147 1.40   143 1.40
   145  0.094  0.581  0.913-   683 1.09   142 1.40   146 1.40
   146  0.072  0.621  0.875-   684 1.09   145 1.40   147 1.42
   147  0.109  0.663  0.851-   144 1.40   146 1.42   983 1.56
   148  0.864  0.878  0.166-   149 1.37   151 1.38   155 1.55
   149  0.900  0.833  0.162-   148 1.37   150 1.38   154 1.54
   150  0.953  0.837  0.135-   687 1.09   149 1.38   153 1.41
   151  0.875  0.930  0.142-   688 1.06   148 1.38   152 1.44
   152  0.929  0.937  0.113-   153 1.43   151 1.44  1031 1.52
   153  0.968  0.890  0.111-   689 1.09   150 1.41   152 1.43
   154  0.875  0.780  0.191-  1029 1.50   987 1.52   149 1.54
   155  0.810  0.860  0.201-  1030 1.49   987 1.50   148 1.55
   156  0.927  0.047  0.113-   157 1.41   159 1.42  1031 1.52
   157  0.871  0.053  0.134-   691 1.06   158 1.39   156 1.41
   158  0.852  0.106  0.150-   690 1.10   157 1.39   161 1.40
   159  0.965  0.094  0.114-   692 1.09   160 1.39   156 1.42
   160  0.944  0.147  0.130-   693 1.09   161 1.39   159 1.39
   161  0.887  0.154  0.144-   160 1.39   158 1.40   162 1.51
   162  0.862  0.213  0.153-   161 1.51   175 1.53   176 1.55   163 1.56
   163  0.907  0.261  0.142-   164 1.39   166 1.41   162 1.56
   164  0.901  0.312  0.171-   695 1.09   163 1.39   165 1.41
   165  0.939  0.357  0.161-   694 1.09   168 1.40   164 1.41
   166  0.951  0.253  0.103-   696 1.09   163 1.41   167 1.42
   167  0.989  0.299  0.092-   697 1.09   168 1.41   166 1.42
   168  0.983  0.351  0.120-   165 1.40   167 1.41  1032 1.52
   169  0.061  0.416  0.156-   172 1.42   170 1.43  1032 1.52
   170  0.071  0.377  0.201-   699 1.08   169 1.43   171 1.44
   171  0.108  0.393  0.247-   698 1.09   174 1.37   170 1.44
   172  0.088  0.471  0.157-   700 1.09   173 1.38   169 1.42
   173  0.124  0.483  0.202-   174 1.37   172 1.38   177 1.54
   174  0.133  0.446  0.246-   173 1.37   171 1.37   178 1.55
   175  0.840  0.216  0.214-   702 1.08   703 1.08   701 1.09   162 1.53
   176  0.812  0.221  0.110-   705 1.08   706 1.09   704 1.09   162 1.55
   177  0.158  0.538  0.213-  1034 1.49   988 1.50   173 1.54
   178  0.173  0.473  0.291-  1033 1.50   988 1.51   174 1.55
   179  0.229  0.574  0.296-   180 1.40   182 1.40   988 1.53
   180  0.244  0.624  0.265-   708 1.09   179 1.40   181 1.40
   181  0.281  0.664  0.289-   707 1.09   184 1.40   180 1.40
   182  0.252  0.565  0.350-   709 1.09   179 1.40   183 1.41
   183  0.290  0.606  0.374-   710 1.09   182 1.41   184 1.41
   184  0.304  0.656  0.343-   181 1.40   183 1.41  1035 1.52
   185  0.310  0.750  0.391-   188 1.40   186 1.41  1035 1.52
   186  0.328  0.806  0.379-   712 1.09   185 1.41   187 1.41
   187  0.297  0.853  0.401-   711 1.09   190 1.40   186 1.41
   188  0.262  0.742  0.425-   713 1.09   185 1.40   189 1.41
   189  0.231  0.788  0.446-   714 1.08   190 1.40   188 1.41
   190  0.248  0.844  0.433-   187 1.40   189 1.40  1036 1.52
   191  0.163  0.908  0.420-   192 1.40   194 1.40  1036 1.52
   192  0.149  0.965  0.409-   716 1.09   191 1.40   193 1.41
   193  0.100  0.978  0.376-   715 1.09   196 1.40   192 1.41
   194  0.130  0.864  0.397-   717 1.09   191 1.40   195 1.41
   195  0.082  0.877  0.364-   718 1.09   196 1.40   194 1.41
   196  0.067  0.934  0.353-   783 1.10   195 1.40   193 1.40
   197  0.503  0.452  0.458-   198 1.38   200 1.39   204 1.54
   198  0.558  0.429  0.456-   197 1.38   199 1.38   203 1.55
   199  0.602  0.449  0.490-   719 1.09   198 1.38   202 1.43
   200  0.490  0.498  0.493-   720 1.09   197 1.39   201 1.42
   201  0.534  0.523  0.526-   200 1.42   202 1.45  1039 1.52
   202  0.590  0.497  0.525-   721 1.08   199 1.43   201 1.45
   203  0.559  0.380  0.412-  1037 1.50   989 1.50   198 1.55
   204  0.464  0.419  0.418-  1038 1.50   989 1.52   197 1.54
   205  0.488  0.566  0.615-   208 1.40   206 1.41  1039 1.53
   206  0.453  0.518  0.621-   723 1.09   205 1.41   207 1.43
   207  0.422  0.509  0.673-   722 1.09   210 1.41   206 1.43
   208  0.492  0.606  0.659-   724 1.09   209 1.40   205 1.40
   209  0.461  0.598  0.710-   725 1.09   210 1.39   208 1.40
   210  0.427  0.550  0.717-   209 1.39   207 1.41   211 1.56
   211  0.395  0.541  0.776-   225 1.53   224 1.54   212 1.54   210 1.56
   212  0.331  0.552  0.770-   215 1.40   213 1.40   211 1.54
   213  0.295  0.510  0.746-   727 1.09   212 1.40   214 1.40
   214  0.236  0.516  0.752-   726 1.09   217 1.40   213 1.40
   215  0.307  0.601  0.793-   728 1.09   216 1.39   212 1.40
   216  0.249  0.607  0.798-   729 1.09   215 1.39   217 1.40
   217  0.213  0.562  0.781-   216 1.40   214 1.40  1040 1.50
   218  0.120  0.604  0.751-   221 1.41   219 1.44  1040 1.50
   219  0.150  0.645  0.718-   731 1.09   220 1.43   218 1.44
   220  0.119  0.684  0.682-   730 1.09   223 1.39   219 1.43
   221  0.060  0.600  0.747-   732 1.08   222 1.36   218 1.41
   222  0.032  0.637  0.712-   221 1.36   223 1.37   226 1.54
   223  0.059  0.679  0.683-   222 1.37   220 1.39   227 1.55
   224  0.419  0.583  0.820-   733 1.09   735 1.09   734 1.09   211 1.54
   225  0.405  0.481  0.798-   736 1.08   738 1.09   737 1.09   211 1.53
   226  0.968  0.640  0.702-   990 1.49  1042 1.50   222 1.54
   227  0.014  0.716  0.651-  1041 1.49   990 1.50   223 1.55
   228  0.900  0.709  0.641-   231 1.40   229 1.40   990 1.50
   229  0.851  0.678  0.655-   740 1.09   230 1.39   228 1.40
   230  0.798  0.698  0.637-   739 1.09   233 1.39   229 1.39
   231  0.897  0.758  0.606-   741 1.10   228 1.40   232 1.40
   232  0.843  0.775  0.587-   742 1.08   233 1.40   231 1.40    61 1.83
   233  0.794  0.747  0.605-   230 1.39   232 1.40  1043 1.49
   234  0.720  0.743  0.534-   237 1.39   235 1.39  1043 1.48
   235  0.742  0.690  0.519-   744 1.09   234 1.39   236 1.40
   236  0.727  0.665  0.467-   743 1.09   235 1.40   239 1.40
   237  0.682  0.771  0.498-   745 1.09   234 1.39   238 1.39
   238  0.667  0.746  0.446-   746 1.09   239 1.39   237 1.39
   239  0.690  0.694  0.430-   238 1.39   236 1.40  1044 1.49
   240  0.708  0.702  0.330-   241 1.40   243 1.41  1044 1.49
   241  0.751  0.674  0.299-   748 1.09   240 1.40   242 1.40
   242  0.786  0.705  0.262-   747 1.09   241 1.40   245 1.40
   243  0.698  0.760  0.321-   749 1.10   244 1.40   240 1.41
   244  0.732  0.791  0.284-   750 1.09   243 1.40   245 1.41
   245  0.778  0.764  0.256-   242 1.40   244 1.41   987 1.53
   246  0.997  0.789  0.879-   247 1.36   249 1.38   253 1.55
   247  0.035  0.749  0.863-   246 1.36   248 1.36   252 1.53
   248  0.019  0.694  0.852-   751 1.07   247 1.36   251 1.40    57 1.67  1014 1.75
   249  0.940  0.777  0.891-   752 1.08   246 1.38   250 1.43
   250  0.923  0.718  0.886-   251 1.43   249 1.43  1047 1.51
   251  0.963  0.677  0.865-   753 1.09   248 1.40   250 1.43  1014 1.68
   252  0.095  0.775  0.858-  1045 1.49   991 1.50   247 1.53    56 1.83
   253  0.027  0.848  0.881-  1046 1.50   991 1.50   246 1.55
   254  0.823  0.748  0.902-   255 1.39   257 1.41  1047 1.50
   255  0.823  0.785  0.856-   755 1.09   254 1.39   256 1.40
   256  0.783  0.830  0.854-   754 1.09   255 1.40   259 1.40
   257  0.785  0.756  0.947-   756 1.09   258 1.40   254 1.41
   258  0.746  0.801  0.946-   757 1.09   259 1.39   257 1.40
   259  0.745  0.838  0.899-   258 1.39   256 1.40   260 1.54
   260  0.702  0.887  0.896-   273 1.53   259 1.54   261 1.54   274 1.54
   261  0.648  0.874  0.932-   262 1.39   264 1.40   260 1.54
   262  0.629  0.915  0.971-   759 1.09   261 1.39   263 1.40
   263  0.577  0.907  0.998-   758 1.09   262 1.40   266 1.40
   264  0.617  0.823  0.924-   760 1.09   261 1.40   265 1.42
   265  0.564  0.817  0.951-   761 1.09   266 1.41   264 1.42
   266  0.542  0.860  0.986-   263 1.40   265 1.41  1048 1.51
   267  0.469  0.801  0.039-   270 1.42   268 1.44  1048 1.51
   268  0.464  0.798  0.100-   763 1.09   269 1.42   267 1.44
   269  0.442  0.748  0.126-   762 1.09   272 1.37   268 1.42
   270  0.457  0.752  0.005-   764 1.09   271 1.39   267 1.42
   271  0.436  0.704  0.033-   272 1.38   270 1.39   275 1.55
   272  0.428  0.703  0.091-   269 1.37   271 1.38   276 1.55
   273  0.684  0.895  0.833-   767 1.09   766 1.09   765 1.09   260 1.53
   274  0.728  0.943  0.917-   770 1.08   768 1.09   769 1.09   260 1.54
   275  0.418  0.647  0.007-  1050 1.50   992 1.52   271 1.55
   276  0.402  0.645  0.109-  1049 1.50   992 1.51   272 1.55  1081 1.78
   277  0.372  0.549  0.051-   278 1.40   280 1.41   992 1.53
   278  0.372  0.520  0.999-   772 1.09   277 1.40   279 1.40
   279  0.351  0.465  0.996-   771 1.09   282 1.39   278 1.40
   280  0.349  0.522  0.100-   773 1.09   281 1.40   277 1.41
   281  0.330  0.466  0.096-   774 1.09   282 1.40   280 1.40
   282  0.331  0.437  0.044-   279 1.39   281 1.40  1051 1.50
   283  0.342  0.339  0.080-   286 1.40   284 1.41  1051 1.51
   284  0.402  0.339  0.080-   776 1.09   283 1.41   285 1.41
   285  0.432  0.304  0.119-   775 1.09   288 1.40   284 1.41
   286  0.312  0.303  0.117-   777 1.09   283 1.40   287 1.40
   287  0.342  0.268  0.155-   778 1.09   288 1.40   286 1.40
   288  0.402  0.268  0.156-   287 1.40   285 1.40  1052 1.51
   289  0.450  0.265  0.248-   290 1.40   292 1.40  1052 1.50
   290  0.410  0.301  0.273-   780 1.09   289 1.40   291 1.40
   291  0.426  0.336  0.319-   779 1.08   290 1.40   294 1.40
   292  0.506  0.262  0.269-   781 1.09   289 1.40   293 1.40
   293  0.522  0.297  0.315-   782 1.09   292 1.40   294 1.41
   294  0.482  0.335  0.339-   291 1.40   293 1.41   989 1.53
   295  0.059  0.606  0.297-   296 1.38   298 1.38   302 1.54
   296  0.102  0.635  0.271-   295 1.38   297 1.38   301 1.55
   297  0.155  0.642  0.297-   785 1.09   296 1.38   300 1.42
   298  0.064  0.580  0.349-   786 1.09   295 1.38   299 1.42
   299  0.118  0.584  0.377-   298 1.42   300 1.44  1055 1.50
   300  0.163  0.615  0.351-   787 1.09   297 1.42   299 1.44
   301  0.083  0.659  0.213-  1053 1.50   993 1.50   296 1.55
   302  0.005  0.607  0.258-  1054 1.50   993 1.52   295 1.54
   303  0.180  0.576  0.460-   306 1.40   304 1.40  1055 1.49
   304  0.224  0.538  0.471-   789 1.10   303 1.40   305 1.41
   305  0.274  0.557  0.499-   788 1.09   304 1.41   308 1.41
   306  0.185  0.634  0.475-   790 1.09   307 1.40   303 1.40
   307  0.234  0.653  0.502-   791 1.09   306 1.40   308 1.40
   308  0.278  0.615  0.515-   307 1.40   305 1.41   309 1.55
   309  0.331  0.637  0.549-   322 1.53   310 1.54   308 1.55   323 1.55
   310  0.384  0.640  0.511-   313 1.39   311 1.41   309 1.54
   311  0.408  0.591  0.486-   793 1.10   310 1.41   312 1.42
   312  0.461  0.595  0.457-   792 1.09   315 1.41   311 1.42
   313  0.410  0.693  0.503-   794 1.09   310 1.39   314 1.40
   314  0.462  0.697  0.473-   795 1.09   313 1.40   315 1.41
   315  0.489  0.648  0.452-   314 1.41   312 1.41  1056 1.53
   316  0.567  0.594  0.403-   317 1.43   319 1.44  1056 1.52
   317  0.530  0.559  0.371-   797 1.09   318 1.42   316 1.43
   318  0.549  0.504  0.351-   796 1.09   321 1.39   317 1.42
   319  0.624  0.575  0.416-   798 1.09   320 1.40   316 1.44
   320  0.641  0.522  0.396-   321 1.38   319 1.40   324 1.57
   321  0.604  0.487  0.365-   320 1.38   318 1.39   325 1.56
   322  0.343  0.597  0.598-   801 1.09   799 1.09   800 1.09   309 1.53
   323  0.319  0.697  0.573-   804 1.09   803 1.09   802 1.09   309 1.55
   324  0.699  0.490  0.404-  1058 1.50   994 1.53   320 1.57
   325  0.634  0.430  0.350-  1057 1.50   994 1.51   321 1.56
   326  0.736  0.381  0.375-   329 1.41   327 1.41   994 1.55
   327  0.721  0.330  0.348-   806 1.09   328 1.40   326 1.41
   328  0.756  0.282  0.352-   805 1.09   331 1.40   327 1.40
   329  0.791  0.386  0.400-   807 1.09   326 1.41   330 1.42
   330  0.826  0.337  0.404-   808 1.09   331 1.41   329 1.42  1007 1.71
   331  0.808  0.284  0.381-   328 1.40   330 1.41  1059 1.52  1007 1.59
   332  0.891  0.227  0.346-   333 1.39   335 1.40  1059 1.49
   333  0.887  0.254  0.293-   810 1.09   332 1.39   334 1.40     9 1.63
   334  0.932  0.249  0.255-   809 1.08   333 1.40   337 1.40    10 1.81
   335  0.940  0.196  0.360-   811 1.09   336 1.39   332 1.40
   336  0.984  0.191  0.321-   812 1.09   337 1.39   335 1.39
   337  0.980  0.217  0.268-   336 1.39   334 1.40  1060 1.49
   338  0.044  0.150  0.220-   339 1.41   341 1.41  1060 1.51
   339  0.101  0.133  0.221-   814 1.10   340 1.40   338 1.41
   340  0.116  0.076  0.211-   813 1.09   339 1.40   343 1.40
   341  0.001  0.108  0.212-   815 1.09   342 1.40   338 1.41
   342  0.016  0.051  0.203-   816 1.09   341 1.40   343 1.40
   343  0.073  0.035  0.201-   881 1.09   342 1.40   340 1.40
   344  0.685  0.658  0.045-   345 1.38   347 1.39   351 1.55
   345  0.741  0.669  0.030-   346 1.36   344 1.38   350 1.53
   346  0.783  0.677  0.069-   817 1.09   345 1.36   349 1.41
   347  0.668  0.652  0.101-   818 1.09   344 1.39   348 1.42
   348  0.711  0.659  0.144-   347 1.42   349 1.43  1063 1.49
   349  0.768  0.673  0.127-   819 1.09   346 1.41   348 1.43
   350  0.746  0.671  0.965-   995 1.49  1061 1.50   345 1.53
   351  0.648  0.655  0.990-  1062 1.50   995 1.53   344 1.55
   352  0.671  0.701  0.232-   355 1.39   353 1.41  1063 1.51
   353  0.684  0.757  0.214-   821 1.09   352 1.41   354 1.42
   354  0.661  0.805  0.243-   820 1.09   357 1.40   353 1.42
   355  0.633  0.694  0.277-   822 1.09   352 1.39   356 1.40
   356  0.610  0.741  0.306-   823 1.09   355 1.40   357 1.41
   357  0.624  0.796  0.289-   354 1.40   356 1.41   358 1.56
   358  0.598  0.848  0.323-   371 1.52   372 1.53   359 1.55   357 1.56
   359  0.642  0.885  0.355-   360 1.39   362 1.40   358 1.55
   360  0.652  0.940  0.337-   825 1.09   359 1.39   361 1.40
   361  0.682  0.979  0.372-   824 1.09   360 1.40   364 1.40
   362  0.665  0.866  0.407-   826 1.08   359 1.40   363 1.41
   363  0.694  0.905  0.443-   827 1.09   364 1.40   362 1.41
   364  0.701  0.961  0.425-   363 1.40   361 1.40  1064 1.51
   365  0.728  0.989  0.526-   368 1.42   366 1.45  1064 1.52
   366  0.675  0.987  0.556-   829 1.09   367 1.44   365 1.45
   367  0.675  0.980  0.617-   828 1.09   370 1.40   366 1.44
   368  0.780  0.980  0.556-   830 1.09   369 1.38   365 1.42
   369  0.777  0.973  0.615-   370 1.37   368 1.38   373 1.55
   370  0.727  0.974  0.644-   369 1.37   367 1.40   374 1.56
   371  0.557  0.824  0.367-   832 1.09   833 1.09   831 1.09   358 1.52
   372  0.565  0.886  0.282-   835 1.09   836 1.09   834 1.09   358 1.53
   373  0.828  0.963  0.656-  1066 1.50   996 1.51   369 1.55
   374  0.740  0.967  0.709-  1065 1.50   996 1.52   370 1.56
   375  0.838  0.951  0.771-   376 1.40   378 1.41   996 1.54
   376  0.897  0.944  0.769-   838 1.09   375 1.40   377 1.41
   377  0.929  0.936  0.819-   837 1.09   376 1.41   380 1.41
   378  0.810  0.950  0.824-   839 1.09   375 1.41   379 1.41
   379  0.842  0.941  0.875-   840 1.09   380 1.40   378 1.41
   380  0.901  0.935  0.872-   379 1.40   377 1.41  1067 1.52
   381  0.921  0.869  0.952-   382 1.40   384 1.41  1067 1.51
   382  0.963  0.827  0.954-   842 1.09   381 1.40   383 1.40
   383  0.950  0.772  0.973-   841 1.08   382 1.40   386 1.41
   384  0.866  0.857  0.973-   843 1.09   385 1.41   381 1.41
   385  0.853  0.802  0.993-   844 1.09   386 1.40   384 1.41
   386  0.894  0.759  0.992-   385 1.40   383 1.41  1068 1.51
   387  0.916  0.684  0.062-   390 1.39   388 1.41  1068 1.50
   388  0.892  0.654  0.108-   846 1.09   389 1.40   387 1.41
   389  0.926  0.640  0.155-   845 1.09   392 1.39   388 1.40
   390  0.973  0.699  0.063-   847 1.07   391 1.39   387 1.39
   391  0.007  0.685  0.109-   848 1.09   390 1.39   392 1.39
   392  0.984  0.655  0.155-   389 1.39   391 1.39   993 1.51
   393  0.833  0.420  0.080-   394 1.37   396 1.38   400 1.54
   394  0.810  0.366  0.086-   393 1.37   395 1.38   399 1.54
   395  0.781  0.340  0.043-   849 1.09   394 1.38   398 1.42
   396  0.827  0.452  0.031-   850 1.09   393 1.38   397 1.42
   397  0.797  0.427  0.985-   396 1.42   398 1.44  1071 1.50
   398  0.774  0.370  0.991-   851 1.09   395 1.42   397 1.44
   399  0.823  0.343  0.147-  1069 1.49   997 1.50   394 1.54
   400  0.864  0.437  0.136-  1070 1.50   997 1.50   393 1.54
   401  0.839  0.457  0.893-   404 1.39   402 1.40  1071 1.50
   402  0.870  0.406  0.888-   853 1.09   401 1.40   403 1.40
   403  0.916  0.403  0.850-   852 1.09   406 1.39   402 1.40
   404  0.855  0.505  0.861-   854 1.09   405 1.39   401 1.39
   405  0.900  0.501  0.823-   855 1.09   404 1.39   406 1.39
   406  0.930  0.450  0.817-   403 1.39   405 1.39   407 1.53
   407  0.979  0.447  0.774-   420 1.51   408 1.53   421 1.53   406 1.53
   408  0.027  0.409  0.795-   411 1.39   409 1.40   407 1.53
   409  0.066  0.430  0.835-   857 1.08   408 1.40   410 1.40
   410  0.112  0.395  0.853-   856 1.09   413 1.40   409 1.40
   411  0.033  0.354  0.773-   858 1.09   408 1.39   412 1.39
   412  0.079  0.321  0.790-   859 1.09   411 1.39   413 1.40
   413  0.118  0.341  0.831-   410 1.40   412 1.40  1072 1.51   132 1.77
   414  0.223  0.327  0.842-   417 1.41   415 1.44  1072 1.50
   415  0.260  0.335  0.890-   861 1.09   416 1.42   414 1.44
   416  0.317  0.353  0.882-   860 1.09   419 1.37   415 1.42
   417  0.242  0.341  0.787-   862 1.09   418 1.38   414 1.41
   418  0.299  0.357  0.781-   419 1.38   417 1.38   422 1.54
   419  0.335  0.362  0.827-   416 1.37   418 1.38   423 1.54
   420  0.002  0.506  0.764-   863 1.09   864 1.09   865 1.09   407 1.51
   421  0.956  0.424  0.717-   867 1.09   866 1.09   868 1.09   407 1.53
   422  0.332  0.371  0.726-  1074 1.50   998 1.52   418 1.54  1093 1.58
   423  0.395  0.379  0.807-   998 1.49  1073 1.49   419 1.54
   424  0.444  0.400  0.706-   425 1.39   427 1.40   998 1.52
   425  0.438  0.406  0.648-   870 1.08   424 1.39   426 1.41
   426  0.485  0.422  0.614-   869 1.08   429 1.40   425 1.41
   427  0.497  0.409  0.732-   871 1.09   424 1.40   428 1.40
   428  0.544  0.426  0.699-   872 1.09   429 1.40   427 1.40
   429  0.538  0.434  0.641-   426 1.40   428 1.40  1075 1.51
   430  0.602  0.513  0.627-   431 1.39   433 1.41  1075 1.50
   431  0.564  0.542  0.662-   874 1.09   430 1.39   432 1.39
   432  0.577  0.595  0.685-   873 1.09   431 1.39   435 1.40
   433  0.655  0.539  0.613-   875 1.09   434 1.41   430 1.41
   434  0.669  0.593  0.636-   876 1.09   433 1.41   435 1.41
   435  0.630  0.620  0.672-   432 1.40   434 1.41  1076 1.50
   436  0.655  0.672  0.759-   437 1.39   439 1.41  1076 1.50
   437  0.710  0.679  0.780-   878 1.09   438 1.39   436 1.39
   438  0.720  0.676  0.838-   877 1.09   437 1.39   441 1.41
   439  0.610  0.661  0.797-   879 1.09   440 1.40   436 1.41
   440  0.620  0.657  0.856-   880 1.09   441 1.40   439 1.40  1021 1.68
   441  0.675  0.665  0.877-   440 1.40   438 1.41   995 1.52
   442  0.655  0.189  0.714-   443 1.37   445 1.39   449 1.55
   443  0.627  0.179  0.664-   442 1.37   444 1.39   448 1.56
   444  0.641  0.207  0.614-   883 1.09   443 1.39   447 1.43
   445  0.701  0.226  0.718-   884 1.08   442 1.39   446 1.42
   446  0.717  0.256  0.668-   445 1.42   447 1.44  1079 1.50
   447  0.687  0.247  0.616-   885 1.09   444 1.43   446 1.44
   448  0.579  0.134  0.674-  1077 1.49   999 1.49   443 1.56
   449  0.628  0.153  0.763-  1078 1.50   999 1.51   442 1.55
   450  0.744  0.353  0.695-   451 1.39   453 1.40  1079 1.50
   451  0.712  0.390  0.661-   887 1.09   450 1.39   452 1.40
   452  0.690  0.440  0.684-   886 1.09   451 1.40   455 1.41
   453  0.755  0.367  0.752-   888 1.09   450 1.40   454 1.40
   454  0.733  0.418  0.775-   889 1.09   455 1.40   453 1.40
   455  0.701  0.455  0.741-   454 1.40   452 1.41   456 1.55
   456  0.678  0.512  0.765-   469 1.52   470 1.54   457 1.54   455 1.55
   457  0.676  0.510  0.831-   458 1.39   460 1.41   456 1.54
   458  0.726  0.513  0.862-   891 1.09   457 1.39   459 1.40
   459  0.724  0.514  0.922-   890 1.09   458 1.40   462 1.40
   460  0.623  0.507  0.860-   892 1.09   461 1.41   457 1.41
   461  0.621  0.506  0.920-   893 1.09   462 1.40   460 1.41
   462  0.672  0.509  0.951-   459 1.40   461 1.40  1080 1.51
   463  0.614  0.514  0.040-   466 1.41   464 1.44  1080 1.50
   464  0.571  0.550  0.014-   895 1.09   465 1.42   463 1.44
   465  0.518  0.558  0.041-   894 1.09   468 1.38   464 1.42
   466  0.601  0.486  0.091-   896 1.09   467 1.37   463 1.41
   467  0.549  0.495  0.116-   468 1.37   466 1.37   471 1.54
   468  0.509  0.531  0.093-   467 1.37   465 1.38   472 1.55
   469  0.618  0.521  0.743-   897 1.08   899 1.09   898 1.09   456 1.52
   470  0.716  0.561  0.745-   901 1.09   900 1.09   902 1.09   456 1.54
   471  0.526  0.469  0.172-  1082 1.50  1000 1.51   467 1.54
   472  0.456  0.534  0.133-  1081 1.49  1000 1.51   468 1.55
   473  0.428  0.480  0.232-   476 1.40   474 1.41  1000 1.53
   474  0.372  0.501  0.235-   904 1.09   475 1.41   473 1.41
   475  0.337  0.487  0.282-   903 1.09   478 1.41   474 1.41
   476  0.449  0.446  0.276-   905 1.09   477 1.39   473 1.40
   477  0.416  0.433  0.323-   906 1.08   476 1.39   478 1.39
   478  0.360  0.453  0.327-   477 1.39   475 1.41  1083 1.50
   479  0.336  0.378  0.396-   480 1.41   482 1.41  1083 1.52
   480  0.344  0.365  0.454-   908 1.09   481 1.40   479 1.41
   481  0.352  0.308  0.472-   907 1.09   484 1.40   480 1.40
   482  0.337  0.333  0.355-   909 1.09   483 1.41   479 1.41
   483  0.345  0.277  0.373-   910 1.09   482 1.41   484 1.41
   484  0.351  0.264  0.432-   481 1.40   483 1.41  1084 1.50
   485  0.362  0.202  0.515-   486 1.37   488 1.40  1084 1.51
   486  0.409  0.179  0.540-   912 1.06   485 1.37   487 1.41  1010 1.59
   487  0.415  0.178  0.600-   911 1.09   490 1.39   486 1.41
   488  0.319  0.225  0.549-   913 1.08   485 1.40   489 1.40
   489  0.324  0.225  0.609-   914 1.09   490 1.40   488 1.40
   490  0.372  0.201  0.634-   979 1.09   487 1.39   489 1.40
   491  0.337  0.152  0.786-   492 1.37   494 1.39   498 1.55
   492  0.374  0.109  0.775-   491 1.37   493 1.39   497 1.57
   493  0.431  0.111  0.793-   915 1.08   492 1.39   496 1.43
   494  0.351  0.199  0.819-   916 1.09   491 1.39   495 1.43
   495  0.408  0.202  0.842-   494 1.43   496 1.44  1087 1.53
   496  0.448  0.158  0.827-   917 1.09   493 1.43   495 1.44
   497  0.344  0.061  0.739-  1085 1.49  1001 1.50   492 1.57
   498  0.279  0.138  0.758-  1086 1.50  1001 1.51   491 1.55
   499  0.489  0.259  0.883-   500 1.40   502 1.41  1087 1.53
   500  0.525  0.212  0.891-   919 1.09   499 1.40   501 1.42
   501  0.585  0.219  0.888-   918 1.09   504 1.41   500 1.42
   502  0.513  0.314  0.877-   920 1.08   503 1.40   499 1.41
   503  0.573  0.321  0.875-   921 1.09   504 1.40   502 1.40
   504  0.609  0.273  0.878-   503 1.40   501 1.41   505 1.56
   505  0.674  0.282  0.871-   518 1.53   519 1.53   506 1.54   504 1.56
   506  0.709  0.247  0.915-   507 1.38   509 1.41   505 1.54
   507  0.682  0.209  0.951-   923 1.09   506 1.38   508 1.39
   508  0.715  0.176  0.988-   922 1.09   507 1.39   511 1.41
   509  0.769  0.255  0.917-   924 1.09   510 1.40   506 1.41
   510  0.801  0.222  0.955-   925 1.09   511 1.39   509 1.40
   511  0.774  0.183  0.990-   510 1.39   508 1.41  1088 1.50
   512  0.864  0.124  0.010-   513 1.42   515 1.44  1088 1.53
   513  0.900  0.097  0.051-   927 1.07   514 1.40   512 1.42
   514  0.950  0.069  0.034-   926 1.09   517 1.34   513 1.40
   515  0.882  0.127  0.952-   928 1.09   516 1.41   512 1.44
   516  0.935  0.100  0.939-   517 1.38   515 1.41   520 1.56
   517  0.965  0.071  0.979-   514 1.34   516 1.38   521 1.52
   518  0.689  0.345  0.878-   929 1.09   931 1.09   930 1.09   505 1.53
   519  0.692  0.262  0.811-   934 1.09   933 1.09   932 1.09   505 1.53
   520  0.968  0.097  0.881-  1090 1.50  1002 1.53   516 1.56
   521  0.018  0.043  0.953-  1002 1.47  1089 1.49   517 1.52
   522  0.067  0.041  0.852-   525 1.38   523 1.41  1002 1.51
   523  0.111  0.006  0.874-   936 1.09   524 1.39   522 1.41
   524  0.154  0.988  0.837-   935 1.09   527 1.39   523 1.39
   525  0.067  0.058  0.796-   937 1.09   522 1.38   526 1.39
   526  0.111  0.041  0.761-   938 1.06   525 1.39   527 1.40
   527  0.154  0.005  0.781-   524 1.39   526 1.40  1091 1.50
   528  0.257  0.979  0.770-   529 1.40   531 1.41  1091 1.51
   529  0.297  0.941  0.747-   940 1.09   528 1.40   530 1.40
   530  0.351  0.936  0.773-   939 1.09   529 1.40   533 1.40
   531  0.271  0.013  0.818-   941 1.09   532 1.41   528 1.41
   532  0.325  0.007  0.843-   942 1.09   533 1.40   531 1.41
   533  0.365  0.969  0.821-   530 1.40   532 1.40  1092 1.51
   534  0.466  1.000  0.819-   537 1.40   535 1.40  1092 1.51
   535  0.510  0.024  0.850-   944 1.09   534 1.40   536 1.40
   536  0.548  0.062  0.823-   943 1.09   535 1.40   539 1.40
   537  0.461  0.010  0.760-   945 1.08   534 1.40   538 1.40
   538  0.498  0.048  0.733-   946 1.09   537 1.40   539 1.41
   539  0.541  0.075  0.765-   536 1.40   538 1.41   999 1.52
   540  0.476  0.236  0.642-   543 1.36   541 1.37   547 1.54
   541  0.445  0.283  0.626-   540 1.37   542 1.37   546 1.53
   542  0.443  0.301  0.570-   947 1.09   541 1.37   545 1.41
   543  0.508  0.206  0.604-   948 1.07   540 1.36   544 1.40
   544  0.508  0.222  0.547-   543 1.40   545 1.43  1095 1.48
   545  0.475  0.270  0.529-   949 1.09   542 1.41   544 1.43
   546  0.415  0.308  0.677-  1093 1.49  1003 1.51   541 1.53
   547  0.469  0.226  0.707-  1094 1.50  1003 1.50   540 1.54
   548  0.602  0.211  0.507-   549 1.40   551 1.40  1095 1.49
   549  0.648  0.175  0.498-   951 1.09   550 1.40   548 1.40
   550  0.703  0.197  0.495-   950 1.09   549 1.40   553 1.40
   551  0.612  0.269  0.519-   952 1.09   552 1.39   548 1.40
   552  0.667  0.291  0.516-   953 1.09   551 1.39   553 1.40
   553  0.712  0.255  0.502-   552 1.40   550 1.40   554 1.53
   554  0.772  0.280  0.493-   568 1.52   553 1.53   567 1.54   555 1.55
   555  0.810  0.283  0.547-   558 1.40   556 1.40   554 1.55
   556  0.842  0.236  0.563-   955 1.09   555 1.40   557 1.40
   557  0.885  0.241  0.604-   954 1.09   560 1.40   556 1.40
   558  0.817  0.335  0.576-   956 1.09   555 1.40   559 1.41
   559  0.859  0.340  0.617-   957 1.09   560 1.39   558 1.41
   560  0.895  0.294  0.630-   559 1.39   557 1.40  1096 1.51
   561  0.984  0.349  0.658-   562 1.44   564 1.44  1096 1.53
   562  0.041  0.346  0.678-   959 1.09   563 1.41   561 1.44
   563  0.079  0.392  0.670-   958 1.09   566 1.37   562 1.41
   564  0.966  0.399  0.627-   960 1.09   565 1.41   561 1.44
   565  0.006  0.444  0.621-   566 1.37   564 1.41   569 1.57
   566  0.060  0.440  0.643-   563 1.37   565 1.37   570 1.54
   567  0.765  0.341  0.469-   962 1.09   961 1.09   963 1.09   554 1.54
   568  0.802  0.243  0.450-   965 1.08   966 1.09   964 1.09   554 1.52  1059 1.76
   569  0.999  0.504  0.592-  1098 1.50  1004 1.53   565 1.57
   570  0.094  0.495  0.631-  1097 1.50  1004 1.50   566 1.54
   571  0.074  0.594  0.577-   572 1.40   574 1.41  1004 1.54
   572  0.127  0.615  0.594-   968 1.09   573 1.40   571 1.40
   573  0.149  0.666  0.570-   967 1.09   576 1.40   572 1.40
   574  0.039  0.627  0.541-   969 1.09   571 1.41   575 1.42
   575  0.061  0.678  0.516-   970 1.09   576 1.41   574 1.42
   576  0.117  0.696  0.529-   573 1.40   575 1.41  1099 1.52
   577  0.133  0.800  0.532-   580 1.37   578 1.41  1099 1.50
   578  0.172  0.846  0.529-   972 1.09   577 1.41   579 1.41
   579  0.160  0.897  0.558-   971 1.09   582 1.40   578 1.41
   580  0.085  0.805  0.565-   973 1.08   577 1.37   581 1.40
   581  0.074  0.855  0.595-   974 1.09   580 1.40   582 1.40
   582  0.111  0.902  0.591-   579 1.40   581 1.40  1100 1.51
   583  0.147  0.988  0.644-   586 1.40   584 1.41  1100 1.52
   584  0.201  0.963  0.648-   976 1.09   583 1.41   585 1.42
   585  0.246  0.993  0.675-   975 1.08   588 1.41   584 1.42
   586  0.139  0.044  0.663-   977 1.09   583 1.40   587 1.40
   587  0.183  0.074  0.691-   978 1.09   588 1.39   586 1.40
   588  0.236  0.048  0.697-   587 1.39   585 1.41  1001 1.54
   589  0.763  0.416  0.162-     3 1.09
   590  0.769  0.237  0.279-     4 1.09
   591  0.824  0.413  0.251-     6 1.09
   592  0.008  0.320  0.239-    11 1.08
   593  0.904  0.337  0.241-    10 1.07
   594  0.898  0.284  0.416-    12 1.09
   595  0.003  0.269  0.415-    13 1.09
   596  0.135  0.180  0.490-    18 1.09
   597  0.099  0.268  0.442-    17 1.09
   598  0.097  0.179  0.281-    19 1.09
   599  0.135  0.091  0.329-    20 1.09
   600  0.320  0.987  0.356-    24 1.09
   601  0.215  0.017  0.356-    23 1.09
   602  0.247  0.120  0.508-    25 1.09
   603  0.095  0.376  0.339-    28 1.09
   604  0.153  0.331  0.360-    28 1.09
   605  0.091  0.337  0.403-    28 1.09
   606  0.083  0.250  0.243-    29 1.09
   607  0.148  0.282  0.266-    29 1.09
   608  0.089  0.325  0.245-    29 1.08
   609  0.572  0.960  0.588-    34 1.09
   610  0.485  0.961  0.527-    33 1.09
   611  0.490  0.144  0.528-    35 1.06
   612  0.580  0.142  0.580-    36 1.09
   613  0.811  0.129  0.637-    40 1.09
   614  0.721  0.097  0.684-    39 1.09
   615  0.649  0.058  0.519-    41 1.09
   616  0.738  0.090  0.472-    42 1.09
   617  0.944  0.052  0.373-    46 1.09
   618  0.925  0.125  0.447-    45 1.09
   619  0.778  0.031  0.502-    47 1.08
   620  0.796  0.959  0.427-    48 1.09
   621  0.131  0.866  0.725-    52 1.09
   622  0.938  0.774  0.717-    53 1.08
   623  0.052  0.913  0.671-    55 1.09
   624  0.789  0.808  0.761-    60 1.09
   625  0.893  0.832  0.750-    59 1.09
   626  0.867  0.857  0.570-    61 1.09
   627  0.763  0.835  0.581-    62 1.09
   628  0.603  0.710  0.543-    67 1.09
   629  0.682  0.720  0.613-    66 1.09
   630  0.653  0.902  0.618-    68 1.09
   631  0.577  0.892  0.545-    69 1.08
   632  0.510  0.976  0.437-    73 1.09
   633  0.528  0.907  0.518-    72 1.08
   634  0.486  0.766  0.405-    74 1.09
   635  0.703  0.869  0.756-    77 1.08
   636  0.635  0.858  0.726-    77 1.09
   637  0.684  0.905  0.692-    77 1.09
   638  0.712  0.724  0.691-    78 1.09
   639  0.651  0.753  0.725-    78 1.09
   640  0.719  0.763  0.756-    78 1.09
   641  0.396  0.842  0.099-    83 1.09
   642  0.421  0.821  0.200-    82 1.09
   643  0.475  0.995  0.223-    84 1.09
   644  0.455  0.014  0.121-    85 1.08
   645  0.445  0.135  0.083-    89 1.09
   646  0.403  0.040  0.109-    88 1.09
   647  0.457  0.972  0.947-    90 1.09
   648  0.492  0.067  0.918-    91 1.09
   649  0.618  0.157  0.135-    95 1.09
   650  0.544  0.114  0.071-    94 1.09
   651  0.535  0.271  0.977-    96 1.09
   652  0.607  0.314  0.041-    97 1.09
   653  0.501  0.694  0.863-   101 1.09
   654  0.457  0.811  0.689-   102 1.09
   655  0.400  0.698  0.826-   104 1.09
   656  0.287  0.871  0.585-   109 1.09
   657  0.285  0.786  0.648-   108 1.09
   658  0.425  0.855  0.745-   110 1.09
   659  0.429  0.938  0.680-   111 1.09
   660  0.194  0.982  0.492-   116 1.09
   661  0.280  0.926  0.515-   115 1.09
   662  0.332  0.055  0.636-   117 1.10
   663  0.247  0.113  0.611-   118 1.09
   664  0.995  0.070  0.636-   122 1.10
   665  0.060  0.043  0.554-   121 1.09
   666  0.189  0.160  0.619-   123 1.09
   667  0.430  0.908  0.533-   126 1.09
   668  0.395  0.964  0.495-   126 1.09
   669  0.358  0.901  0.510-   126 1.09
   670  0.400  0.016  0.645-   127 1.09
   671  0.420  0.032  0.574-   127 1.09
   672  0.455  0.976  0.611-   127 1.09
   673  0.128  0.314  0.901-   132 1.09
   674  0.144  0.257  0.813-   131 1.09
   675  0.970  0.200  0.816-   133 1.09
   676  0.952  0.260  0.902-   134 1.09
   677  0.084  0.512  0.891-   138 1.09
   678  0.019  0.427  0.890-   137 1.09
   679  0.120  0.350  0.024-   139 1.09
   680  0.184  0.435  0.024-   140 1.09
   681  0.195  0.694  0.846-   144 1.09
   682  0.234  0.617  0.908-   143 1.09
   683  0.065  0.551  0.935-   145 1.09
   684  0.026  0.621  0.864-   146 1.09
   685  0.879  0.968  0.363-    49 1.09
   686  0.666  0.807  0.767-   985 1.07
   687  0.981  0.801  0.134-   150 1.09
   688  0.845  0.964  0.145-   151 1.06
   689  0.009  0.895  0.090-   153 1.09
   690  0.809  0.111  0.168-   158 1.10
   691  0.844  0.017  0.138-   157 1.06
   692  0.009  0.089  0.102-   159 1.09
   693  0.973  0.184  0.133-   160 1.09
   694  0.935  0.397  0.184-   165 1.09
   695  0.867  0.317  0.202-   164 1.09
   696  0.957  0.213  0.080-   166 1.09
   697  0.024  0.294  0.061-   167 1.09
   698  0.117  0.363  0.282-   171 1.09
   699  0.051  0.335  0.200-   170 1.08
   700  0.082  0.501  0.123-   172 1.09
   701  0.807  0.184  0.221-   175 1.09
   702  0.822  0.258  0.222-   175 1.08
   703  0.875  0.209  0.243-   175 1.08
   704  0.829  0.217  0.067-   176 1.09
   705  0.793  0.263  0.115-   176 1.08
   706  0.780  0.188  0.117-   176 1.09
   707  0.291  0.703  0.265-   181 1.09
   708  0.227  0.630  0.222-   180 1.09
   709  0.241  0.527  0.374-   182 1.09
   710  0.308  0.598  0.416-   183 1.09
   711  0.312  0.896  0.392-   187 1.09
   712  0.366  0.813  0.353-   186 1.09
   713  0.248  0.698  0.435-   188 1.09
   714  0.193  0.781  0.471-   189 1.08
   715  0.089  0.023  0.369-   193 1.09
   716  0.175  1.000  0.427-   192 1.09
   717  0.141  0.820  0.405-   194 1.09
   718  0.056  0.843  0.345-   195 1.09
   719  0.643  0.429  0.489-   199 1.09
   720  0.447  0.515  0.495-   200 1.09
   721  0.624  0.515  0.551-   202 1.08
   722  0.394  0.472  0.678-   207 1.09
   723  0.449  0.487  0.587-   206 1.09
   724  0.518  0.643  0.654-   208 1.09
   725  0.464  0.629  0.744-   209 1.09
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   728  0.335  0.636  0.808-   215 1.09
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   731  0.197  0.648  0.720-   219 1.09
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   733  0.464  0.575  0.827-   224 1.09
   734  0.396  0.578  0.860-   224 1.09
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   736  0.388  0.450  0.767-   225 1.08
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   738  0.450  0.473  0.804-   225 1.09
   739  0.760  0.675  0.649-   230 1.09
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   741  0.935  0.782  0.595-   231 1.10
   742  0.840  0.810  0.556-   232 1.08
   743  0.744  0.624  0.455-   236 1.09
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   746  0.637  0.767  0.418-   238 1.09
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   748  0.757  0.628  0.304-   241 1.09
   749  0.663  0.781  0.345-   243 1.10
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   784  0.123  0.868  0.868-   991 1.07
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   786  0.029  0.557  0.368-   298 1.09
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   789  0.221  0.493  0.458-   304 1.10
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   815  0.956  0.121  0.214-   341 1.09
   816  0.983  0.019  0.196-   342 1.09
   817  0.826  0.687  0.056-   346 1.09
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   819  0.800  0.682  0.160-   349 1.09
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   821  0.712  0.764  0.177-   353 1.09
   822  0.621  0.650  0.291-   355 1.09
   823  0.580  0.734  0.341-   356 1.09
   824  0.689  0.022  0.358-   361 1.09
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   826  0.661  0.822  0.419-   362 1.08
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   828  0.635  0.979  0.641-   367 1.09
   829  0.634  0.992  0.533-   366 1.09
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   834  0.594  0.904  0.250-   372 1.09
   835  0.545  0.921  0.306-   372 1.09
   836  0.532  0.862  0.260-   372 1.09
   837  0.975  0.931  0.817-   377 1.09
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   839  0.764  0.956  0.827-   378 1.09
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   844  0.810  0.792  0.009-   385 1.09
   845  0.908  0.618  0.191-   389 1.09
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   847  0.991  0.722  0.027-   390 1.07
   848  0.052  0.697  0.109-   391 1.09
   849  0.764  0.297  0.048-   395 1.09
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   851  0.752  0.351  0.955-   398 1.09
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   862  0.214  0.339  0.750-   417 1.09
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   865  0.018  0.523  0.804-   420 1.09
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   867  0.991  0.421  0.687-   421 1.09
   868  0.923  0.452  0.700-   421 1.09
   869  0.481  0.425  0.569-   426 1.08
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   872  0.585  0.432  0.719-   428 1.09
   873  0.547  0.616  0.713-   432 1.09
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   875  0.684  0.518  0.584-   433 1.09
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   879  0.567  0.655  0.781-   439 1.09
   880  0.585  0.647  0.885-   440 1.09
   881  0.085  0.991  0.192-   343 1.09
   882  0.873  0.386  0.220-   997 1.07
   883  0.617  0.199  0.575-   444 1.09
   884  0.725  0.231  0.757-   445 1.08
   885  0.699  0.271  0.577-   447 1.09
   886  0.664  0.468  0.658-   452 1.09
   887  0.704  0.379  0.616-   451 1.09
   888  0.781  0.339  0.778-   453 1.09
   889  0.742  0.429  0.819-   454 1.09
   890  0.763  0.518  0.946-   459 1.09
   891  0.767  0.516  0.840-   458 1.09
   892  0.583  0.505  0.835-   460 1.09
   893  0.580  0.502  0.942-   461 1.09
   894  0.485  0.584  0.022-   465 1.09
   895  0.580  0.571  0.973-   464 1.09
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   898  0.601  0.562  0.759-   469 1.09
   899  0.590  0.487  0.758-   469 1.09
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   901  0.700  0.601  0.762-   470 1.09
   902  0.717  0.562  0.699-   470 1.09
   903  0.293  0.502  0.284-   475 1.09
   904  0.355  0.527  0.201-   474 1.09
   905  0.493  0.430  0.274-   476 1.09
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   907  0.360  0.299  0.517-   481 1.09
   908  0.344  0.399  0.486-   480 1.09
   909  0.332  0.343  0.310-   482 1.09
   910  0.346  0.242  0.342-   483 1.09
   911  0.453  0.159  0.620-   487 1.09
   912  0.441  0.161  0.514-   486 1.06
   913  0.281  0.243  0.530-   488 1.08
   914  0.290  0.243  0.635-   489 1.09
   915  0.461  0.077  0.783-   493 1.08
   916  0.320  0.233  0.827-   494 1.09
   917  0.492  0.162  0.841-   496 1.09
   918  0.613  0.182  0.893-   501 1.09
   919  0.507  0.170  0.900-   500 1.09
   920  0.486  0.351  0.873-   502 1.08
   921  0.591  0.363  0.870-   503 1.09
   922  0.694  0.145  0.016-   508 1.09
   923  0.636  0.204  0.950-   507 1.09
   924  0.789  0.286  0.890-   509 1.09
   925  0.847  0.227  0.957-   510 1.09
   926  0.977  0.047  0.065-   514 1.09
   927  0.888  0.098  0.095-   513 1.07
   928  0.857  0.148  0.919-   515 1.09
   929  0.666  0.370  0.847-   518 1.09
   930  0.735  0.351  0.873-   518 1.09
   931  0.676  0.358  0.921-   518 1.09
   932  0.681  0.217  0.806-   519 1.09
   933  0.738  0.268  0.806-   519 1.09
   934  0.669  0.288  0.780-   519 1.09
   935  0.188  0.960  0.854-   524 1.09
   936  0.111  0.993  0.918-   523 1.09
   937  0.033  0.086  0.780-   525 1.09
   938  0.112  0.055  0.718-   526 1.06
   939  0.382  0.907  0.755-   530 1.09
   940  0.286  0.915  0.710-   529 1.09
   941  0.240  0.043  0.835-   531 1.09
   942  0.336  0.033  0.881-   532 1.09
   943  0.583  0.081  0.847-   536 1.09
   944  0.516  0.014  0.895-   535 1.09
   945  0.428  0.989  0.735-   537 1.08
   946  0.494  0.057  0.688-   538 1.09
   947  0.418  0.338  0.558-   542 1.09
   948  0.533  0.170  0.618-   543 1.07
   949  0.474  0.283  0.485-   545 1.09
   950  0.739  0.168  0.487-   550 1.09
   951  0.641  0.129  0.492-   549 1.09
   952  0.576  0.297  0.530-   551 1.09
   953  0.674  0.336  0.525-   552 1.09
   954  0.910  0.204  0.617-   557 1.09
   955  0.834  0.194  0.543-   556 1.09
   956  0.789  0.370  0.566-   558 1.09
   957  0.865  0.380  0.640-   559 1.09
   958  0.123  0.389  0.686-   563 1.09
   959  0.056  0.307  0.699-   562 1.09
   960  0.924  0.402  0.608-   564 1.09
   961  0.741  0.340  0.430-   567 1.09
   962  0.807  0.360  0.462-   567 1.09
   963  0.742  0.368  0.500-   567 1.09
   964  0.807  0.200  0.467-   568 1.09
   965  0.844  0.260  0.441-   568 1.08
   966  0.777  0.240  0.411-   568 1.09
   967  0.190  0.683  0.584-   573 1.09
   968  0.152  0.593  0.626-   572 1.09
   969  0.995  0.614  0.532-   574 1.09
   970  0.034  0.703  0.488-   575 1.09
   971  0.190  0.932  0.556-   579 1.09
   972  0.210  0.842  0.503-   578 1.09
   973  0.056  0.769  0.567-   580 1.08
   974  0.036  0.858  0.622-   581 1.09
   975  0.288  0.974  0.678-   585 1.08
   976  0.208  0.920  0.631-   584 1.09
   977  0.098  0.065  0.657-   586 1.09
   978  0.176  0.117  0.707-   587 1.09
   979  0.377  0.202  0.681-   490 1.09
   980  0.416  0.278  0.771-  1003 1.07
   981  0.664  0.265  0.130-     8 1.51     7 1.51    98 1.54
   982  0.419  0.052  0.498-    31 1.52    30 1.52    32 1.55
   983  0.085  0.710  0.810-    56 1.51    57 1.53   147 1.56
   984  0.463  0.896  0.279-    81 1.50    79 1.50    80 1.50
   985  0.622  0.794  0.769-   686 1.07   105 1.51   106 1.51
   986  0.068  0.193  0.753-   128 1.51   129 1.51   130 1.53
   987  0.819  0.799  0.218-   155 1.50   154 1.52   245 1.53
   988  0.189  0.531  0.268-   177 1.50   178 1.51   179 1.53
   989  0.501  0.375  0.387-   203 1.50   204 1.52   294 1.53
   990  0.957  0.690  0.663-   226 1.49   227 1.50   228 1.50
   991  0.089  0.837  0.869-   784 1.07   252 1.50   253 1.50
   992  0.396  0.610  0.055-   276 1.51   275 1.52   277 1.53
   993  0.021  0.641  0.205-   301 1.50   392 1.51   302 1.52
   994  0.693  0.431  0.376-   325 1.51   324 1.53   326 1.55
   995  0.689  0.663  0.940-   350 1.49   441 1.52   351 1.53
   996  0.804  0.960  0.716-   373 1.51   374 1.52   375 1.54
   997  0.857  0.388  0.177-   882 1.07   400 1.50   399 1.50
   998  0.393  0.384  0.744-   423 1.49   424 1.52   422 1.52  1093 1.71
   999  0.581  0.118  0.736-   448 1.49   449 1.51   539 1.52
  1000  0.467  0.494  0.182-   471 1.51   472 1.51   473 1.53
  1001  0.284  0.081  0.729-   497 1.50   498 1.51   588 1.54
  1002  0.020  0.059  0.893-   521 1.47   522 1.51   520 1.53
  1003  0.430  0.272  0.728-   980 1.07   547 1.50   546 1.51
  1004  0.056  0.535  0.599-   570 1.50   569 1.53   571 1.54
  1005  0.674  0.368  0.081-     7 1.50
  1006  0.682  0.178  0.203-     8 1.50
  1007  0.830  0.326  0.332-     9 1.54     5 1.54   331 1.59   330 1.71
  1008  0.158  0.076  0.442-    21 1.52    22 1.53
  1009  0.437  0.977  0.413-    31 1.50
  1010  0.365  0.132  0.561-    30 1.50   486 1.59
  1011  0.627  0.052  0.633-    38 1.50    37 1.50
  1012  0.836  0.127  0.523-    44 1.50    43 1.51
  1013  0.181  0.772  0.795-    56 1.50  1045 1.56
  1014  0.976  0.676  0.794-    57 1.50   251 1.68   248 1.75
  1015  0.944  0.875  0.653-    54 1.51    58 1.51
  1016  0.522  0.788  0.513-    71 1.51    70 1.54
  1017  0.482  0.003  0.314-    80 1.50
  1018  0.450  0.783  0.283-    79 1.50
  1019  0.405  0.943  0.045-    86 1.48    87 1.49
  1020  0.491  0.165  0.980-    92 1.51    93 1.51
  1021  0.625  0.728  0.862-   105 1.50   440 1.68
  1022  0.580  0.850  0.678-   106 1.50
  1023  0.361  0.761  0.734-   107 1.49   103 1.50
  1024  0.166  0.088  0.530-   120 1.50   119 1.50
  1025  0.967  0.139  0.743-   129 1.50
  1026  0.174  0.227  0.728-   128 1.50
  1027  0.027  0.331  0.957-   135 1.52   136 1.53
  1028  0.176  0.531  0.960-   142 1.51   141 1.52
  1029  0.901  0.722  0.194-   154 1.50
  1030  0.760  0.897  0.215-   155 1.49
  1031  0.946  0.992  0.083-   152 1.52   156 1.52
  1032  0.022  0.401  0.107-   169 1.52   168 1.52
  1033  0.194  0.446  0.345-   178 1.50
  1034  0.160  0.589  0.175-   177 1.49
  1035  0.343  0.700  0.369-   185 1.52   184 1.52
  1036  0.215  0.895  0.456-   190 1.52   191 1.52
  1037  0.610  0.344  0.396-   203 1.50
  1038  0.401  0.429  0.410-   204 1.50
  1039  0.523  0.576  0.561-   201 1.52   205 1.53
  1040  0.150  0.565  0.792-   217 1.50   218 1.50
  1041  0.025  0.768  0.617-   227 1.49
  1042  0.923  0.601  0.726-   226 1.50
  1043  0.737  0.770  0.588-   234 1.48   233 1.49
  1044  0.675  0.670  0.373-   239 1.49   240 1.49
  1045  0.148  0.743  0.845-   252 1.49  1013 1.56    56 1.61
  1046  1.000  0.904  0.893-   253 1.50
  1047  0.864  0.699  0.903-   254 1.50   250 1.51  1061 1.71
  1048  0.483  0.858  0.011-   267 1.51   266 1.51
  1049  0.387  0.626  0.168-   276 1.50  1081 1.71
  1050  0.421  0.630  0.945-   275 1.50
  1051  0.309  0.377  0.040-   282 1.50   283 1.51
  1052  0.433  0.230  0.197-   289 1.50   288 1.51
  1053  0.118  0.692  0.171-   301 1.50
  1054  0.949  0.579  0.270-   302 1.50
  1055  0.126  0.555  0.433-   303 1.49   299 1.50
  1056  0.547  0.652  0.423-   316 1.52   315 1.53
  1057  0.609  0.381  0.318-   325 1.50
  1058  0.751  0.513  0.434-   324 1.50
  1059  0.843  0.231  0.388-   332 1.49   331 1.52   568 1.76
  1060  0.028  0.211  0.227-   337 1.49   338 1.51
  1061  0.800  0.680  0.932-   350 1.50  1047 1.71
  1062  0.585  0.646  0.988-   351 1.50
  1063  0.697  0.650  0.205-   348 1.49   352 1.51
  1064  0.731  0.004  0.463-   364 1.51   365 1.52
  1065  0.697  0.967  0.757-   374 1.50
  1066  0.890  0.959  0.640-   373 1.50
  1067  0.934  0.927  0.927-   381 1.51   380 1.52
  1068  0.880  0.699  0.011-   387 1.50   386 1.51
  1069  0.805  0.287  0.170-   399 1.49
  1070  0.895  0.492  0.147-   400 1.50
  1071  0.787  0.460  0.931-   401 1.50   397 1.50
  1072  0.165  0.302  0.851-   414 1.50   413 1.51
  1073  0.446  0.389  0.844-   423 1.49
  1074  0.308  0.371  0.666-   422 1.50  1093 1.65
  1075  0.587  0.455  0.605-   430 1.50   429 1.51
  1076  0.644  0.678  0.697-   435 1.50   436 1.50
  1077  0.538  0.110  0.632-    36 1.47   448 1.49
  1078  0.645  0.153  0.824-   449 1.50
  1079  0.766  0.298  0.671-   450 1.50   446 1.50
  1080  0.672  0.508  0.015-   463 1.50   462 1.51
  1081  0.405  0.571  0.124-   472 1.49  1049 1.71   276 1.78
  1082  0.557  0.428  0.210-   471 1.50
  1083  0.324  0.439  0.378-   478 1.50   479 1.52
  1084  0.357  0.204  0.451-   484 1.50   485 1.51
  1085  0.370  0.007  0.718-   497 1.49
  1086  0.227  0.176  0.758-   498 1.50
  1087  0.425  0.252  0.881-   499 1.53   495 1.53
  1088  0.808  0.148  0.032-   511 1.50   512 1.53
  1089  0.060  0.007  0.984-   521 1.49
  1090  0.952  0.124  0.825-   520 1.50
  1091  0.200  0.984  0.741-   527 1.50   528 1.51
  1092  0.423  0.962  0.848-   534 1.51   533 1.51
  1093  0.377  0.359  0.677-   546 1.49   422 1.58  1074 1.65   998 1.71
  1094  0.496  0.180  0.741-   547 1.50
  1095  0.542  0.190  0.505-   544 1.48   548 1.49
  1096  0.943  0.301  0.672-   560 1.51   561 1.53
  1097  0.154  0.506  0.648-   570 1.50
  1098  0.947  0.526  0.562-   569 1.50
  1099  0.143  0.747  0.499-   577 1.50   576 1.52
  1100  0.096  0.957  0.621-   582 1.51   583 1.52
 
  LATTYP: Found a simple cubic cell.
 ALAT       =    23.4591192400
  
  Lattice vectors:
  
 A1 = (  23.4591192400,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  23.4591192400,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4591192400)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 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:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 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     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :   12910.2636

  direct lattice vectors                    reciprocal lattice vectors
    23.459119240  0.000000000  0.000000000     0.042627346  0.000000000  0.000000000
     0.000000000 23.459119240  0.000000000     0.000000000  0.042627346  0.000000000
     0.000000000  0.000000000 23.459119240     0.000000000  0.000000000  0.042627346

  length of vectors
    23.459119240 23.459119240 23.459119240     0.042627346  0.042627346  0.042627346

  position of ions in fractional coordinates (direct lattice)
     0.732647120  0.282250650  0.207854320
     0.730996280  0.331363230  0.175934020
     0.763646880  0.378507200  0.189088840
     0.766386750  0.277215100  0.256366300
     0.797793810  0.326399490  0.274633200
     0.798043820  0.376536250  0.239318130
     0.688528060  0.324003990  0.125734990
     0.692178140  0.237098220  0.181260120
     0.893908250  0.313400400  0.328294400
     0.924975140  0.322456620  0.278413440
     0.984394050  0.312731550  0.277631910
     0.922401250  0.293164770  0.377411260
     0.981707330  0.284100800  0.376833200
     0.012884050  0.294192940  0.327512050
     0.079247200  0.285915620  0.327561500
     0.097549770  0.229560000  0.357851110
     0.107403980  0.229489430  0.416936130
     0.127580230  0.179752530  0.444271040
     0.106395450  0.179372740  0.326186350
     0.127105680  0.129644420  0.353502900
     0.137564030  0.129932200  0.412577730
     0.222458740  0.066664150  0.435651040
     0.243661710  0.030733950  0.390305870
     0.302505410  0.013856860  0.389972700
     0.261444850  0.089641180  0.476207030
     0.318126750  0.071969260  0.473682310
     0.337196040  0.033350090  0.433871630
     0.106343140  0.336166360  0.359671510
     0.101366790  0.285587790  0.266011260
     0.367787180  0.089145030  0.513869810
     0.400740490  0.018037320  0.446113460
     0.478378010  0.052529900  0.526770160
     0.503698870  0.000619160  0.541644370
     0.553123240  0.000223180  0.575311070
     0.506596410  0.103974130  0.540960120
     0.556772510  0.102883820  0.572044050
     0.577811110  0.051708950  0.592671830
     0.680054750  0.073844720  0.604514790
     0.725452520  0.094735610  0.637645080
     0.776117750  0.112502860  0.611187460
     0.684518670  0.072754340  0.545170590
     0.734933200  0.090793080  0.518636670
     0.781227950  0.109596080  0.551699310
     0.849526380  0.082685070  0.478567440
     0.896857650  0.088733360  0.442730620
     0.907668930  0.047535030  0.400858200
     0.813857200  0.035645660  0.473021670
     0.824265200  0.994794880  0.431193100
     0.871136480  0.000500810  0.395201090
     0.024375020  0.770715560  0.748674870
     0.077420890  0.795735790  0.749770500
     0.088690820  0.846327170  0.722713510
     0.979114320  0.794137610  0.718195650
     0.989274820  0.846109300  0.688616900
     0.044267100  0.872575210  0.692088950
     0.118920630  0.759397450  0.785444500
     0.025253550  0.715533540  0.784982280
     0.884787940  0.850916020  0.660129470
     0.863981630  0.834365460  0.713336780
     0.805732760  0.821165530  0.719528830
     0.849331210  0.848929450  0.612366290
     0.790510350  0.836086530  0.618201630
     0.768330960  0.824656450  0.672048620
     0.703157460  0.814909250  0.681853610
     0.667134180  0.810672760  0.626000900
     0.656259160  0.757256200  0.601440420
     0.611362880  0.751204570  0.562070730
     0.640272690  0.859636240  0.603902510
     0.595946160  0.853880770  0.563354800
     0.577611200  0.798548870  0.547116960
     0.510331360  0.831107830  0.466735860
     0.516144410  0.891380030  0.476469020
     0.505872330  0.930303530  0.431016400
     0.491956340  0.811232250  0.412583360
     0.482110250  0.850679700  0.370539280
     0.489965040  0.908103760  0.378962610
     0.679514450  0.865375400  0.716740310
     0.695649020  0.759722560  0.716020460
     0.463274880  0.839498830  0.308922800
     0.478418620  0.940304500  0.323034920
     0.448849450  0.907419970  0.217649150
     0.426929280  0.864030460  0.183012680
     0.412980130  0.875732310  0.126544540
     0.457818430  0.961578880  0.195373020
     0.445382850  0.972637140  0.138970180
     0.421050190  0.930244570  0.104949150
     0.427644060  0.000179010  0.029418310
     0.423877460  0.046127110  0.067780120
     0.446091350  0.099467310  0.052795910
     0.452940490  0.007692700  0.976227110
     0.473544080  0.061301300  0.960392260
     0.469864810  0.107431690  0.998414900
     0.534992270  0.189751350  0.019910580
     0.557971640  0.157470930  0.064571170
     0.599619720  0.181779640  0.100640360
     0.553095640  0.245800630  0.011588270
     0.594160210  0.270024550  0.047361160
     0.617934170  0.238064080  0.091651610
     0.519568040  0.782598730  0.750408780
     0.531442080  0.750631440  0.798152470
     0.490221270  0.719507480  0.826251330
     0.465368960  0.786145600  0.727751400
     0.420698910  0.756179110  0.755918910
     0.433421760  0.721851890  0.805197400
     0.595456450  0.755794580  0.813035130
     0.574743460  0.811638930  0.728878560
     0.357469850  0.813564610  0.698374200
     0.317224980  0.818662490  0.654414410
     0.319034430  0.866266030  0.618175290
     0.396605440  0.857458730  0.708333180
     0.398876360  0.904188680  0.672088840
     0.362143140  0.907533940  0.625631030
     0.369285090  0.956313870  0.582990270
     0.313127280  0.988424810  0.573924790
     0.273498520  0.967535890  0.535000030
     0.225116330  0.999221840  0.521844220
     0.302771940  0.039949580  0.602887850
     0.254550380  0.072272080  0.589174500
     0.216312170  0.052445650  0.547367750
     0.128850850  0.100725880  0.580126310
     0.073640980  0.074344180  0.585205870
     0.037243520  0.089224340  0.631587350
     0.147509590  0.139838460  0.622053860
     0.110975770  0.152237020  0.666540210
     0.057351250  0.128665590  0.670658100
     0.389450780  0.930552890  0.526007610
     0.414461340  0.998166860  0.604920150
     0.121387730  0.192949950  0.717186830
     0.026586120  0.152739460  0.723901670
     0.057649160  0.226800450  0.807691700
     0.102210830  0.257796960  0.832093060
     0.092645960  0.290627510  0.881498610
     0.004235800  0.226338000  0.833797630
     0.994370080  0.259730070  0.882398670
     0.038406900  0.293011600  0.905434550
     0.065911880  0.382672810  0.956790280
     0.055542960  0.428686180  0.919413630
     0.091990140  0.476908190  0.920109830
     0.112134500  0.385211970  0.994652910
     0.148239170  0.433236970  0.995127640
     0.137843250  0.479239670  0.958341090
     0.152244790  0.578054060  0.923265480
     0.188806220  0.618788320  0.898966080
     0.166833880  0.661678920  0.863508640
     0.093703610  0.580635400  0.912756500
     0.071757170  0.621485070  0.875043210
     0.108629390  0.663026450  0.850586860
     0.863768520  0.878079720  0.166155860
     0.900394740  0.832942440  0.161786140
     0.952581260  0.837328240  0.135429940
     0.875444440  0.930412460  0.141948880
     0.928955060  0.937155560  0.113002320
     0.967694620  0.890029010  0.110743770
     0.874540310  0.780258580  0.191397690
     0.810404600  0.860111290  0.200955160
     0.926974860  0.046727850  0.112654830
     0.871221820  0.052808470  0.134136900
     0.851734830  0.106400600  0.150232290
     0.964550510  0.093937540  0.114136960
     0.944192350  0.147339750  0.130279620
     0.886929930  0.153963560  0.143623540
     0.861831290  0.212579260  0.152794560
     0.906696170  0.260530650  0.142219390
     0.901050290  0.311996670  0.171398980
     0.939010830  0.357481340  0.160919090
     0.951456440  0.253447250  0.102703180
     0.989372460  0.299166460  0.091968270
     0.982500690  0.351421980  0.120432910
     0.061038580  0.416397570  0.155837630
     0.071365090  0.376867690  0.200985300
     0.108449270  0.392584250  0.247182420
     0.088314350  0.470527410  0.156959090
     0.123684870  0.483101120  0.202424270
     0.132680440  0.445811520  0.246187780
     0.839513960  0.216009450  0.214174920
     0.812255460  0.220843600  0.109939040
     0.158032770  0.538119050  0.212824810
     0.173308910  0.473030740  0.290755230
     0.229352760  0.574394280  0.295522270
     0.244086760  0.623505840  0.265015600
     0.280538780  0.664324360  0.289137760
     0.252187320  0.565033950  0.349974740
     0.289756930  0.605549010  0.374009540
     0.303555570  0.655625850  0.343450230
     0.310138860  0.750253160  0.391446390
     0.328152460  0.806110680  0.379249570
     0.297420840  0.852985770  0.400529360
     0.261613260  0.741538440  0.424739400
     0.230554150  0.788461050  0.445610790
     0.248439370  0.844220750  0.433401190
     0.163430490  0.908270200  0.419824920
     0.148541790  0.965326890  0.409386700
     0.100158880  0.978284280  0.376391950
     0.129841520  0.864316850  0.396880500
     0.081589150  0.877449490  0.363531930
     0.066767760  0.934319690  0.353463830
     0.503470740  0.451840650  0.458438360
     0.557640220  0.429146700  0.455959880
     0.601514010  0.449300970  0.489526670
     0.489935810  0.497977300  0.492925830
     0.534089060  0.522775230  0.525788330
     0.590333000  0.497287400  0.525091050
     0.559302790  0.379907990  0.411813280
     0.463717630  0.418621390  0.417803590
     0.488067570  0.565683800  0.614754920
     0.452723920  0.517511670  0.621055190
     0.421884990  0.509455890  0.672831120
     0.491522650  0.605692370  0.659119410
     0.461005660  0.597693850  0.709885830
     0.426937190  0.549674010  0.717449630
     0.395255520  0.541172280  0.775527630
     0.330843890  0.551605820  0.770339840
     0.295243120  0.510104320  0.746477890
     0.236030050  0.515518570  0.751786370
     0.307483360  0.601245380  0.793385680
     0.248540970  0.606694880  0.798352900
     0.212969550  0.562421140  0.780547280
     0.119903450  0.603719810  0.751063110
     0.150254980  0.645465590  0.717637500
     0.118774690  0.683773870  0.682105540
     0.060049310  0.599558450  0.746505310
     0.032069990  0.637059480  0.712333580
     0.059494690  0.679175330  0.682596090
     0.418841330  0.583192580  0.819823730
     0.404834920  0.480643010  0.797820470
     0.967537890  0.640316800  0.701654000
     0.014329420  0.716298980  0.651412710
     0.900485390  0.709273790  0.641074460
     0.851299730  0.678204730  0.654641550
     0.798121700  0.697917040  0.637283470
     0.896756540  0.757582980  0.606497910
     0.843431660  0.775354000  0.586604640
     0.794095570  0.747289020  0.604683480
     0.719728300  0.742741990  0.533734510
     0.741981980  0.689791420  0.518728000
     0.726965310  0.665083860  0.466751700
     0.681842460  0.770573730  0.497765850
     0.666616410  0.745936650  0.445931830
     0.689684560  0.693915200  0.429933180
     0.708083600  0.701824740  0.329797330
     0.750807780  0.674212450  0.298986910
     0.786024660  0.705201440  0.262036270
     0.697809510  0.760244840  0.321496680
     0.732470060  0.791425000  0.283973520
     0.778325110  0.764174110  0.255886400
     0.996662170  0.789474370  0.878575730
     0.034951650  0.748587420  0.863156070
     0.019076750  0.693715240  0.852252810
     0.940421190  0.776584040  0.890569000
     0.923435830  0.718248380  0.886203680
     0.962910210  0.677325480  0.864721380
     0.094719390  0.774587650  0.858117510
     0.026948130  0.848111520  0.880577130
     0.823297500  0.748064270  0.901981750
     0.822734790  0.784986520  0.855812280
     0.783318330  0.829629260  0.853915820
     0.784700850  0.756064990  0.947274470
     0.745691470  0.801233620  0.945626770
     0.744829970  0.837772530  0.898769190
     0.701524600  0.887018220  0.895519610
     0.648176940  0.873974520  0.931714760
     0.629313440  0.914504860  0.970833220
     0.576985990  0.907333970  0.998401730
     0.617115390  0.823414160  0.923720640
     0.563535590  0.816639490  0.950627490
     0.542482800  0.860249500  0.985893450
     0.468872660  0.801280920  0.038690190
     0.463503080  0.798103100  0.099944110
     0.441722010  0.748029800  0.125854240
     0.456915400  0.752487800  0.005106720
     0.436111200  0.704331160  0.032978820
     0.427881530  0.702858290  0.091171310
     0.683727210  0.894895650  0.833115410
     0.728411870  0.943118340  0.916898220
     0.417991700  0.646525120  0.006798610
     0.402332580  0.644665770  0.108812770
     0.371759180  0.549275510  0.051137210
     0.372435150  0.520380960  0.999027260
     0.351228950  0.464750310  0.995502370
     0.349150990  0.522281290  0.099756700
     0.329770680  0.465812460  0.096233600
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     0.857002200  0.388391580  0.177091500
     0.393017570  0.383965320  0.743677350
     0.580823180  0.117886320  0.735800310
     0.467382200  0.493837710  0.181701310
     0.283804810  0.080646910  0.729187850
     0.020193340  0.059443380  0.892586750
     0.430157390  0.272108730  0.728248270
     0.055750500  0.534755250  0.598969850
     0.674485870  0.367855440  0.081346410
     0.682265300  0.177709650  0.202769220
     0.829782410  0.326034620  0.331805350
     0.158333490  0.076389560  0.442360050
     0.437228970  0.977326870  0.412728690
     0.364664690  0.131703810  0.561386230
     0.627496770  0.051683370  0.633165030
     0.836133390  0.126546450  0.522946610
     0.180973170  0.771752920  0.795247640
     0.976134560  0.675623570  0.794155750
     0.944114620  0.874934510  0.653070990
     0.522386470  0.788212500  0.513161180
     0.482422280  0.003498550  0.313735440
     0.449559950  0.782593860  0.283270050
     0.404527940  0.943262070  0.045317130
     0.490886850  0.165251260  0.979852830
     0.625468250  0.727708650  0.861977350
     0.580273870  0.849844580  0.677729890
     0.360703460  0.760763410  0.733809470
     0.165879240  0.087795370  0.529856530
     0.967226580  0.138905670  0.742940280
     0.174477740  0.226799710  0.728268930
     0.026974730  0.330617310  0.956784120
     0.176390780  0.531109740  0.960037830
     0.900820200  0.722176280  0.194419100
     0.760188830  0.896556180  0.215435660
     0.946230210  0.992096660  0.083420510
     0.021778750  0.401281250  0.106574820
     0.193578980  0.446343050  0.345080610
     0.160317380  0.589032130  0.174651820
     0.343458170  0.699699410  0.368889570
     0.215325500  0.894887540  0.456443640
     0.610130080  0.344151550  0.396224960
     0.400837100  0.428503440  0.409982660
     0.522865340  0.576235790  0.560663730
     0.150244660  0.565044300  0.791940960
     0.024692370  0.768373100  0.616737800
     0.923017870  0.601455970  0.725905560
     0.737058490  0.769620530  0.588078900
     0.674849720  0.669512070  0.373346850
     0.148422040  0.742931130  0.845396860
     0.999890330  0.904452870  0.893238860
     0.864365760  0.699215000  0.903191990
     0.483010220  0.857677180  0.010904350
     0.387158390  0.626143520  0.168184510
     0.421331660  0.630139460  0.945209500
     0.309450170  0.377046050  0.039506530
     0.433369980  0.230326990  0.196665550
     0.117704090  0.692358960  0.171170050
     0.948907440  0.579280240  0.269859220
     0.125931800  0.555463600  0.433468860
     0.546604090  0.652414260  0.422837230
     0.608964770  0.381336020  0.317576680
     0.750818240  0.512908440  0.434113670
     0.843248380  0.230619060  0.388115660
     0.027795270  0.211393850  0.226795270
     0.800444530  0.680298420  0.932312580
     0.584687040  0.645664170  0.987662250
     0.697235990  0.649592600  0.205229350
     0.731018500  0.004291500  0.463021320
     0.696831560  0.967006490  0.756755620
     0.889585290  0.958658250  0.639568630
     0.934259620  0.926723950  0.926964640
     0.879624290  0.699295880  0.011164000
     0.805193690  0.287238610  0.170234950
     0.894763030  0.491924340  0.147250210
     0.787414700  0.460127040  0.931175380
     0.165127530  0.302001640  0.851075820
     0.445658540  0.388756210  0.843580880
     0.308169950  0.371222180  0.666369240
     0.587239970  0.455290170  0.605490090
     0.643753810  0.677629910  0.696705260
     0.538421810  0.110168320  0.631667200
     0.644742030  0.152504260  0.824184000
     0.765585570  0.298148000  0.670766310
     0.672420440  0.508356400  0.014692300
     0.404921310  0.570543460  0.124173820
     0.556511720  0.427819470  0.209708210
     0.323930930  0.438604560  0.377741150
     0.357457570  0.203616070  0.451278430
     0.369645960  0.006569170  0.718313470
     0.226783070  0.175544230  0.758347710
     0.424818590  0.251708480  0.880627790
     0.807546650  0.147640980  0.032267960
     0.059910650  0.006531580  0.983613070
     0.951952420  0.123524740  0.825303530
     0.199806870  0.984380870  0.740616140
     0.422950150  0.962163520  0.848251340
     0.376788870  0.359125760  0.677313320
     0.496356920  0.179616560  0.741008190
     0.542361130  0.189725460  0.504784240
     0.942744440  0.300598570  0.672418450
     0.154238300  0.505862390  0.648366210
     0.947051980  0.525888080  0.561721780
     0.143154870  0.746550720  0.498810410
     0.095664310  0.956500770  0.620587510

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128
               129         129
               130         130
               131         131
               132         132
               133         133
               134         134
               135         135
               136         136
               137         137
               138         138
               139         139
               140         140
               141         141
               142         142
               143         143
               144         144
               145         145
               146         146
               147         147
               148         148
               149         149
               150         150
               151         151
               152         152
               153         153
               154         154
               155         155
               156         156
               157         157
               158         158
               159         159
               160         160
               161         161
               162         162
               163         163
               164         164
               165         165
               166         166
               167         167
               168         168
               169         169
               170         170
               171         171
               172         172
               173         173
               174         174
               175         175
               176         176
               177         177
               178         178
               179         179
               180         180
               181         181
               182         182
               183         183
               184         184
               185         185
               186         186
               187         187
               188         188
               189         189
               190         190
               191         191
               192         192
               193         193
               194         194
               195         195
               196         196
               197         197
               198         198
               199         199
               200         200
               201         201
               202         202
               203         203
               204         204
               205         205
               206         206
               207         207
               208         208
               209         209
               210         210
               211         211
               212         212
               213         213
               214         214
               215         215
               216         216
               217         217
               218         218
               219         219
               220         220
               221         221
               222         222
               223         223
               224         224
               225         225
               226         226
               227         227
               228         228
               229         229
               230         230
               231         231
               232         232
               233         233
               234         234
               235         235
               236         236
               237         237
               238         238
               239         239
               240         240
               241         241
               242         242
               243         243
               244         244
               245         245
               246         246
               247         247
               248         248
               249         249
               250         250
               251         251
               252         252
               253         253
               254         254
               255         255
               256         256
               257         257
               258         258
               259         259
               260         260
               261         261
               262         262
               263         263
               264         264
               265         265
               266         266
               267         267
               268         268
               269         269
               270         270
               271         271
               272         272
               273         273
               274         274
               275         275
               276         276
               277         277
               278         278
               279         279
               280         280
               281         281
               282         282
               283         283
               284         284
               285         285
               286         286
               287         287
               288         288
               289         289
               290         290
               291         291
               292         292
               293         293
               294         294
               295         295
               296         296
               297         297
               298         298
               299         299
               300         300
               301         301
               302         302
               303         303
               304         304
               305         305
               306         306
               307         307
               308         308
               309         309
               310         310
               311         311
               312         312
               313         313
               314         314
               315         315
               316         316
               317         317
               318         318
               319         319
               320         320
               321         321
               322         322
               323         323
               324         324
               325         325
               326         326
               327         327
               328         328
               329         329
               330         330
               331         331
               332         332
               333         333
               334         334
               335         335
               336         336
               337         337
               338         338
               339         339
               340         340
               341         341
               342         342
               343         343
               344         344
               345         345
               346         346
               347         347
               348         348
               349         349
               350         350
               351         351
               352         352
               353         353
               354         354
               355         355
               356         356
               357         357
               358         358
               359         359
               360         360
               361         361
               362         362
               363         363
               364         364
               365         365
               366         366
               367         367
               368         368
               369         369
               370         370
               371         371
               372         372
               373         373
               374         374
               375         375
               376         376
               377         377
               378         378
               379         379
               380         380
               381         381
               382         382
               383         383
               384         384
               385         385
               386         386
               387         387
               388         388
               389         389
               390         390
               391         391
               392         392
               393         393
               394         394
               395         395
               396         396
               397         397
               398         398
               399         399
               400         400
               401         401
               402         402
               403         403
               404         404
               405         405
               406         406
               407         407
               408         408
               409         409
               410         410
               411         411
               412         412
               413         413
               414         414
               415         415
               416         416
               417         417
               418         418
               419         419
               420         420
               421         421
               422         422
               423         423
               424         424
               425         425
               426         426
               427         427
               428         428
               429         429
               430         430
               431         431
               432         432
               433         433
               434         434
               435         435
               436         436
               437         437
               438         438
               439         439
               440         440
               441         441
               442         442
               443         443
               444         444
               445         445
               446         446
               447         447
               448         448
               449         449
               450         450
               451         451
               452         452
               453         453
               454         454
               455         455
               456         456
               457         457
               458         458
               459         459
               460         460
               461         461
               462         462
               463         463
               464         464
               465         465
               466         466
               467         467
               468         468
               469         469
               470         470
               471         471
               472         472
               473         473
               474         474
               475         475
               476         476
               477         477
               478         478
               479         479
               480         480
               481         481
               482         482
               483         483
               484         484
               485         485
               486         486
               487         487
               488         488
               489         489
               490         490
               491         491
               492         492
               493         493
               494         494
               495         495
               496         496
               497         497
               498         498
               499         499
               500         500
               501         501
               502         502
               503         503
               504         504
               505         505
               506         506
               507         507
               508         508
               509         509
               510         510
               511         511
               512         512
               513         513
               514         514
               515         515
               516         516
               517         517
               518         518
               519         519
               520         520
               521         521
               522         522
               523         523
               524         524
               525         525
               526         526
               527         527
               528         528
               529         529
               530         530
               531         531
               532         532
               533         533
               534         534
               535         535
               536         536
               537         537
               538         538
               539         539
               540         540
               541         541
               542         542
               543         543
               544         544
               545         545
               546         546
               547         547
               548         548
               549         549
               550         550
               551         551
               552         552
               553         553
               554         554
               555         555
               556         556
               557         557
               558         558
               559         559
               560         560
               561         561
               562         562
               563         563
               564         564
               565         565
               566         566
               567         567
               568         568
               569         569
               570         570
               571         571
               572         572
               573         573
               574         574
               575         575
               576         576
               577         577
               578         578
               579         579
               580         580
               581         581
               582         582
               583         583
               584         584
               585         585
               586         586
               587         587
               588         588
               589         589
               590         590
               591         591
               592         592
               593         593
               594         594
               595         595
               596         596
               597         597
               598         598
               599         599
               600         600
               601         601
               602         602
               603         603
               604         604
               605         605
               606         606
               607         607
               608         608
               609         609
               610         610
               611         611
               612         612
               613         613
               614         614
               615         615
               616         616
               617         617
               618         618
               619         619
               620         620
               621         621
               622         622
               623         623
               624         624
               625         625
               626         626
               627         627
               628         628
               629         629
               630         630
               631         631
               632         632
               633         633
               634         634
               635         635
               636         636
               637         637
               638         638
               639         639
               640         640
               641         641
               642         642
               643         643
               644         644
               645         645
               646         646
               647         647
               648         648
               649         649
               650         650
               651         651
               652         652
               653         653
               654         654
               655         655
               656         656
               657         657
               658         658
               659         659
               660         660
               661         661
               662         662
               663         663
               664         664
               665         665
               666         666
               667         667
               668         668
               669         669
               670         670
               671         671
               672         672
               673         673
               674         674
               675         675
               676         676
               677         677
               678         678
               679         679
               680         680
               681         681
               682         682
               683         683
               684         684
               685         685
               686         686
               687         687
               688         688
               689         689
               690         690
               691         691
               692         692
               693         693
               694         694
               695         695
               696         696
               697         697
               698         698
               699         699
               700         700
               701         701
               702         702
               703         703
               704         704
               705         705
               706         706
               707         707
               708         708
               709         709
               710         710
               711         711
               712         712
               713         713
               714         714
               715         715
               716         716
               717         717
               718         718
               719         719
               720         720
               721         721
               722         722
               723         723
               724         724
               725         725
               726         726
               727         727
               728         728
               729         729
               730         730
               731         731
               732         732
               733         733
               734         734
               735         735
               736         736
               737         737
               738         738
               739         739
               740         740
               741         741
               742         742
               743         743
               744         744
               745         745
               746         746
               747         747
               748         748
               749         749
               750         750
               751         751
               752         752
               753         753
               754         754
               755         755
               756         756
               757         757
               758         758
               759         759
               760         760
               761         761
               762         762
               763         763
               764         764
               765         765
               766         766
               767         767
               768         768
               769         769
               770         770
               771         771
               772         772
               773         773
               774         774
               775         775
               776         776
               777         777
               778         778
               779         779
               780         780
               781         781
               782         782
               783         783
               784         784
               785         785
               786         786
               787         787
               788         788
               789         789
               790         790
               791         791
               792         792
               793         793
               794         794
               795         795
               796         796
               797         797
               798         798
               799         799
               800         800
               801         801
               802         802
               803         803
               804         804
               805         805
               806         806
               807         807
               808         808
               809         809
               810         810
               811         811
               812         812
               813         813
               814         814
               815         815
               816         816
               817         817
               818         818
               819         819
               820         820
               821         821
               822         822
               823         823
               824         824
               825         825
               826         826
               827         827
               828         828
               829         829
               830         830
               831         831
               832         832
               833         833
               834         834
               835         835
               836         836
               837         837
               838         838
               839         839
               840         840
               841         841
               842         842
               843         843
               844         844
               845         845
               846         846
               847         847
               848         848
               849         849
               850         850
               851         851
               852         852
               853         853
               854         854
               855         855
               856         856
               857         857
               858         858
               859         859
               860         860
               861         861
               862         862
               863         863
               864         864
               865         865
               866         866
               867         867
               868         868
               869         869
               870         870
               871         871
               872         872
               873         873
               874         874
               875         875
               876         876
               877         877
               878         878
               879         879
               880         880
               881         881
               882         882
               883         883
               884         884
               885         885
               886         886
               887         887
               888         888
               889         889
               890         890
               891         891
               892         892
               893         893
               894         894
               895         895
               896         896
               897         897
               898         898
               899         899
               900         900
               901         901
               902         902
               903         903
               904         904
               905         905
               906         906
               907         907
               908         908
               909         909
               910         910
               911         911
               912         912
               913         913
               914         914
               915         915
               916         916
               917         917
               918         918
               919         919
               920         920
               921         921
               922         922
               923         923
               924         924
               925         925
               926         926
               927         927
               928         928
               929         929
               930         930
               931         931
               932         932
               933         933
               934         934
               935         935
               936         936
               937         937
               938         938
               939         939
               940         940
               941         941
               942         942
               943         943
               944         944
               945         945
               946         946
               947         947
               948         948
               949         949
               950         950
               951         951
               952         952
               953         953
               954         954
               955         955
               956         956
               957         957
               958         958
               959         959
               960         960
               961         961
               962         962
               963         963
               964         964
               965         965
               966         966
               967         967
               968         968
               969         969
               970         970
               971         971
               972         972
               973         973
               974         974
               975         975
               976         976
               977         977
               978         978
               979         979
               980         980
               981         981
               982         982
               983         983
               984         984
               985         985
               986         986
               987         987
               988         988
               989         989
               990         990
               991         991
               992         992
               993         993
               994         994
               995         995
               996         996
               997         997
               998         998
               999         999
              1000        1000
              1001        1001
              1002        1002
              1003        1003
              1004        1004
              1005        1005
              1006        1006
              1007        1007
              1008        1008
              1009        1009
              1010        1010
              1011        1011
              1012        1012
              1013        1013
              1014        1014
              1015        1015
              1016        1016
              1017        1017
              1018        1018
              1019        1019
              1020        1020
              1021        1021
              1022        1022
              1023        1023
              1024        1024
              1025        1025
              1026        1026
              1027        1027
              1028        1028
              1029        1029
              1030        1030
              1031        1031
              1032        1032
              1033        1033
              1034        1034
              1035        1035
              1036        1036
              1037        1037
              1038        1038
              1039        1039
              1040        1040
              1041        1041
              1042        1042
              1043        1043
              1044        1044
              1045        1045
              1046        1046
              1047        1047
              1048        1048
              1049        1049
              1050        1050
              1051        1051
              1052        1052
              1053        1053
              1054        1054
              1055        1055
              1056        1056
              1057        1057
              1058        1058
              1059        1059
              1060        1060
              1061        1061
              1062        1062
              1063        1063
              1064        1064
              1065        1065
              1066        1066
              1067        1067
              1068        1068
              1069        1069
              1070        1070
              1071        1071
              1072        1072
              1073        1073
              1074        1074
              1075        1075
              1076        1076
              1077        1077
              1078        1078
              1079        1079
              1080        1080
              1081        1081
              1082        1082
              1083        1083
              1084        1084
              1085        1085
              1086        1086
              1087        1087
              1088        1088
              1089        1089
              1090        1090
              1091        1091
              1092        1092
              1093        1093
              1094        1094
              1095        1095
              1096        1096
              1097        1097
              1098        1098
              1099        1099
              1100        1100

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

 
 
 KPOINTS: Automatic mesh                          

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.042627346  0.000000000  0.000000000     1.000000000  0.000000000  0.000000000
     0.000000000  0.042627346  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.042627346     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.042627346  0.042627346  0.042627346

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=   2272
   number of dos      NEDOS =    301   number of ions     NIONS =   1100
   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=   4315
   dimension x,y,z NGX =   160 NGY =  160 NGZ =  160
   dimension x,y,z NGXF=   320 NGYF=  320 NGZF=  320
   support grid    NGXF=   320 NGYF=  320 NGZF=  320
   ions per type =             588 392  24  96
   NGX,Y,Z   is equivalent  to a cutoff of  11.34, 11.34, 11.34 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  22.68, 22.68, 22.68 a.u.

 SYSTEM =  Opt_BPADATPEQ3_4Nmol-1                  
 POSCAR =  Opt_BPADATPEQ3_4Nmol-1                  

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    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  =  400.0 eV  29.40 Ry    5.42 a.u.  38.26 38.26 38.26*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    300;   NELMIN= 10; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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=      1    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = -.2E-01   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    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=  -0.126E-25a.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 16.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =   0.77  0.32  0.75  0.73
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =    3440.0000    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 =     1;   SIGMA  =   0.20  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     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.11E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      11.74        79.20
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.053455  1.990741 15.099299  1.109767
  Thomas-Fermi vector in A             =   2.188577
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    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 =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     1    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


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


 conjugate gradient relaxation of ions
 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          552
 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)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :    12910.26
      direct lattice vectors                 reciprocal lattice vectors
    23.459119240  0.000000000  0.000000000     0.042627346  0.000000000  0.000000000
     0.000000000 23.459119240  0.000000000     0.000000000  0.042627346  0.000000000
     0.000000000  0.000000000 23.459119240     0.000000000  0.000000000  0.042627346

  length of vectors
    23.459119240 23.459119240 23.459119240     0.042627346  0.042627346  0.042627346


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.73264712  0.28225065  0.20785432
   0.73099628  0.33136323  0.17593402
   0.76364688  0.37850720  0.18908884
   0.76638675  0.27721510  0.25636630
   0.79779381  0.32639949  0.27463320
   0.79804382  0.37653625  0.23931813
   0.68852806  0.32400399  0.12573499
   0.69217814  0.23709822  0.18126012
   0.89390825  0.31340040  0.32829440
   0.92497514  0.32245662  0.27841344
   0.98439405  0.31273155  0.27763191
   0.92240125  0.29316477  0.37741126
   0.98170733  0.28410080  0.37683320
   0.01288405  0.29419294  0.32751205
   0.07924720  0.28591562  0.32756150
   0.09754977  0.22956000  0.35785111
   0.10740398  0.22948943  0.41693613
   0.12758023  0.17975253  0.44427104
   0.10639545  0.17937274  0.32618635
   0.12710568  0.12964442  0.35350290
   0.13756403  0.12993220  0.41257773
   0.22245874  0.06666415  0.43565104
   0.24366171  0.03073395  0.39030587
   0.30250541  0.01385686  0.38997270
   0.26144485  0.08964118  0.47620703
   0.31812675  0.07196926  0.47368231
   0.33719604  0.03335009  0.43387163
   0.10634314  0.33616636  0.35967151
   0.10136679  0.28558779  0.26601126
   0.36778718  0.08914503  0.51386981
   0.40074049  0.01803732  0.44611346
   0.47837801  0.05252990  0.52677016
   0.50369887  0.00061916  0.54164437
   0.55312324  0.00022318  0.57531107
   0.50659641  0.10397413  0.54096012
   0.55677251  0.10288382  0.57204405
   0.57781111  0.05170895  0.59267183
   0.68005475  0.07384472  0.60451479
   0.72545252  0.09473561  0.63764508
   0.77611775  0.11250286  0.61118746
   0.68451867  0.07275434  0.54517059
   0.73493320  0.09079308  0.51863667
   0.78122795  0.10959608  0.55169931
   0.84952638  0.08268507  0.47856744
   0.89685765  0.08873336  0.44273062
   0.90766893  0.04753503  0.40085820
   0.81385720  0.03564566  0.47302167
   0.82426520  0.99479488  0.43119310
   0.87113648  0.00050081  0.39520109
   0.02437502  0.77071556  0.74867487
   0.07742089  0.79573579  0.74977050
   0.08869082  0.84632717  0.72271351
   0.97911432  0.79413761  0.71819565
   0.98927482  0.84610930  0.68861690
   0.04426710  0.87257521  0.69208895
   0.11892063  0.75939745  0.78544450
   0.02525355  0.71553354  0.78498228
   0.88478794  0.85091602  0.66012947
   0.86398163  0.83436546  0.71333678
   0.80573276  0.82116553  0.71952883
   0.84933121  0.84892945  0.61236629
   0.79051035  0.83608653  0.61820163
   0.76833096  0.82465645  0.67204862
   0.70315746  0.81490925  0.68185361
   0.66713418  0.81067276  0.62600090
   0.65625916  0.75725620  0.60144042
   0.61136288  0.75120457  0.56207073
   0.64027269  0.85963624  0.60390251
   0.59594616  0.85388077  0.56335480
   0.57761120  0.79854887  0.54711696
   0.51033136  0.83110783  0.46673586
   0.51614441  0.89138003  0.47646902
   0.50587233  0.93030353  0.43101640
   0.49195634  0.81123225  0.41258336
   0.48211025  0.85067970  0.37053928
   0.48996504  0.90810376  0.37896261
   0.67951445  0.86537540  0.71674031
   0.69564902  0.75972256  0.71602046
   0.46327488  0.83949883  0.30892280
   0.47841862  0.94030450  0.32303492
   0.44884945  0.90741997  0.21764915
   0.42692928  0.86403046  0.18301268
   0.41298013  0.87573231  0.12654454
   0.45781843  0.96157888  0.19537302
   0.44538285  0.97263714  0.13897018
   0.42105019  0.93024457  0.10494915
   0.42764406  0.00017901  0.02941831
   0.42387746  0.04612711  0.06778012
   0.44609135  0.09946731  0.05279591
   0.45294049  0.00769270  0.97622711
   0.47354408  0.06130130  0.96039226
   0.46986481  0.10743169  0.99841490
   0.53499227  0.18975135  0.01991058
   0.55797164  0.15747093  0.06457117
   0.59961972  0.18177964  0.10064036
   0.55309564  0.24580063  0.01158827
   0.59416021  0.27002455  0.04736116
   0.61793417  0.23806408  0.09165161
   0.51956804  0.78259873  0.75040878
   0.53144208  0.75063144  0.79815247
   0.49022127  0.71950748  0.82625133
   0.46536896  0.78614560  0.72775140
   0.42069891  0.75617911  0.75591891
   0.43342176  0.72185189  0.80519740
   0.59545645  0.75579458  0.81303513
   0.57474346  0.81163893  0.72887856
   0.35746985  0.81356461  0.69837420
   0.31722498  0.81866249  0.65441441
   0.31903443  0.86626603  0.61817529
   0.39660544  0.85745873  0.70833318
   0.39887636  0.90418868  0.67208884
   0.36214314  0.90753394  0.62563103
   0.36928509  0.95631387  0.58299027
   0.31312728  0.98842481  0.57392479
   0.27349852  0.96753589  0.53500003
   0.22511633  0.99922184  0.52184422
   0.30277194  0.03994958  0.60288785
   0.25455038  0.07227208  0.58917450
   0.21631217  0.05244565  0.54736775
   0.12885085  0.10072588  0.58012631
   0.07364098  0.07434418  0.58520587
   0.03724352  0.08922434  0.63158735
   0.14750959  0.13983846  0.62205386
   0.11097577  0.15223702  0.66654021
   0.05735125  0.12866559  0.67065810
   0.38945078  0.93055289  0.52600761
   0.41446134  0.99816686  0.60492015
   0.12138773  0.19294995  0.71718683
   0.02658612  0.15273946  0.72390167
   0.05764916  0.22680045  0.80769170
   0.10221083  0.25779696  0.83209306
   0.09264596  0.29062751  0.88149861
   0.00423580  0.22633800  0.83379763
   0.99437008  0.25973007  0.88239867
   0.03840690  0.29301160  0.90543455
   0.06591188  0.38267281  0.95679028
   0.05554296  0.42868618  0.91941363
   0.09199014  0.47690819  0.92010983
   0.11213450  0.38521197  0.99465291
   0.14823917  0.43323697  0.99512764
   0.13784325  0.47923967  0.95834109
   0.15224479  0.57805406  0.92326548
   0.18880622  0.61878832  0.89896608
   0.16683388  0.66167892  0.86350864
   0.09370361  0.58063540  0.91275650
   0.07175717  0.62148507  0.87504321
   0.10862939  0.66302645  0.85058686
   0.86376852  0.87807972  0.16615586
   0.90039474  0.83294244  0.16178614
   0.95258126  0.83732824  0.13542994
   0.87544444  0.93041246  0.14194888
   0.92895506  0.93715556  0.11300232
   0.96769462  0.89002901  0.11074377
   0.87454031  0.78025858  0.19139769
   0.81040460  0.86011129  0.20095516
   0.92697486  0.04672785  0.11265483
   0.87122182  0.05280847  0.13413690
   0.85173483  0.10640060  0.15023229
   0.96455051  0.09393754  0.11413696
   0.94419235  0.14733975  0.13027962
   0.88692993  0.15396356  0.14362354
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   0.97659122  0.04689577  0.06527601
   0.88813750  0.09754979  0.09506687
   0.85708855  0.14837068  0.91915276
   0.66595060  0.36964831  0.84673050
   0.73463413  0.35090693  0.87287949
   0.67647426  0.35848910  0.92098556
   0.68132719  0.21742184  0.80585340
   0.73767801  0.26842853  0.80582406
   0.66897525  0.28753961  0.77966059
   0.18824857  0.96038932  0.85373025
   0.11097657  0.99337449  0.91818392
   0.03328840  0.08563041  0.77968645
   0.11197587  0.05498919  0.71753851
   0.38221346  0.90657627  0.75493335
   0.28642047  0.91514832  0.71019196
   0.24021439  0.04286523  0.83499696
   0.33605513  0.03267863  0.88060958
   0.58327248  0.08096636  0.84710934
   0.51579104  0.01391313  0.89490599
   0.42806209  0.98908093  0.73541875
   0.49422409  0.05683032  0.68756773
   0.41761181  0.33780753  0.55785344
   0.53348274  0.17003169  0.61842068
   0.47427600  0.28317732  0.48459551
   0.73908363  0.16841386  0.48657273
   0.64056567  0.12905399  0.49223887
   0.57607789  0.29706192  0.52974716
   0.67437657  0.33607233  0.52503223
   0.90998390  0.20421828  0.61685166
   0.83388293  0.19446186  0.54327024
   0.78870464  0.37024901  0.56629986
   0.86492367  0.38039067  0.63961249
   0.12299625  0.38938259  0.68580986
   0.05612689  0.30725076  0.69931412
   0.92361289  0.40202126  0.60813052
   0.74094451  0.34011621  0.42963652
   0.80685450  0.35962706  0.46168192
   0.74248759  0.36750855  0.50040460
   0.80659984  0.19982991  0.46740216
   0.84362269  0.26029791  0.44081238
   0.77666221  0.24030823  0.41077247
   0.18983337  0.68256139  0.58388717
   0.15217736  0.59270930  0.62553740
   0.99513492  0.61371216  0.53211918
   0.03416093  0.70341475  0.48784641
   0.19018214  0.93228885  0.55579961
   0.21026724  0.84172105  0.50329386
   0.05559809  0.76921667  0.56688929
   0.03606397  0.85778969  0.62208778
   0.28835683  0.97441279  0.67788761
   0.20842234  0.92017511  0.63147727
   0.09818976  0.06500185  0.65736570
   0.17606498  0.11664047  0.70684764
   0.37704525  0.20169632  0.68054069
   0.41619823  0.27798289  0.77113063
   0.66362595  0.26463723  0.13040978
   0.41894028  0.05243420  0.49797754
   0.08536312  0.70991798  0.80959578
   0.46280694  0.89623223  0.27910976
   0.62197564  0.79449272  0.76920831
   0.06786846  0.19289492  0.75297080
   0.81875958  0.79925844  0.21832674
   0.18902708  0.53115221  0.26847245
   0.50053516  0.37521286  0.38661432
   0.95731279  0.68980255  0.66311972
   0.08902196  0.83738877  0.86872148
   0.39559497  0.60990408  0.05528162
   0.02136455  0.64125134  0.20549270
   0.69312227  0.43139658  0.37583280
   0.68859074  0.66302368  0.94008530
   0.80374959  0.96027791  0.71564011
   0.85700220  0.38839158  0.17709150
   0.39301757  0.38396532  0.74367735
   0.58082318  0.11788632  0.73580031
   0.46738220  0.49383771  0.18170131
   0.28380481  0.08064691  0.72918785
   0.02019334  0.05944338  0.89258675
   0.43015739  0.27210873  0.72824827
   0.05575050  0.53475525  0.59896985
   0.67448587  0.36785544  0.08134641
   0.68226530  0.17770965  0.20276922
   0.82978241  0.32603462  0.33180535
   0.15833349  0.07638956  0.44236005
   0.43722897  0.97732687  0.41272869
   0.36466469  0.13170381  0.56138623
   0.62749677  0.05168337  0.63316503
   0.83613339  0.12654645  0.52294661
   0.18097317  0.77175292  0.79524764
   0.97613456  0.67562357  0.79415575
   0.94411462  0.87493451  0.65307099
   0.52238647  0.78821250  0.51316118
   0.48242228  0.00349855  0.31373544
   0.44955995  0.78259386  0.28327005
   0.40452794  0.94326207  0.04531713
   0.49088685  0.16525126  0.97985283
   0.62546825  0.72770865  0.86197735
   0.58027387  0.84984458  0.67772989
   0.36070346  0.76076341  0.73380947
   0.16587924  0.08779537  0.52985653
   0.96722658  0.13890567  0.74294028
   0.17447774  0.22679971  0.72826893
   0.02697473  0.33061731  0.95678412
   0.17639078  0.53110974  0.96003783
   0.90082020  0.72217628  0.19441910
   0.76018883  0.89655618  0.21543566
   0.94623021  0.99209666  0.08342051
   0.02177875  0.40128125  0.10657482
   0.19357898  0.44634305  0.34508061
   0.16031738  0.58903213  0.17465182
   0.34345817  0.69969941  0.36888957
   0.21532550  0.89488754  0.45644364
   0.61013008  0.34415155  0.39622496
   0.40083710  0.42850344  0.40998266
   0.52286534  0.57623579  0.56066373
   0.15024466  0.56504430  0.79194096
   0.02469237  0.76837310  0.61673780
   0.92301787  0.60145597  0.72590556
   0.73705849  0.76962053  0.58807890
   0.67484972  0.66951207  0.37334685
   0.14842204  0.74293113  0.84539686
   0.99989033  0.90445287  0.89323886
   0.86436576  0.69921500  0.90319199
   0.48301022  0.85767718  0.01090435
   0.38715839  0.62614352  0.16818451
   0.42133166  0.63013946  0.94520950
   0.30945017  0.37704605  0.03950653
   0.43336998  0.23032699  0.19666555
   0.11770409  0.69235896  0.17117005
   0.94890744  0.57928024  0.26985922
   0.12593180  0.55546360  0.43346886
   0.54660409  0.65241426  0.42283723
   0.60896477  0.38133602  0.31757668
   0.75081824  0.51290844  0.43411367
   0.84324838  0.23061906  0.38811566
   0.02779527  0.21139385  0.22679527
   0.80044453  0.68029842  0.93231258
   0.58468704  0.64566417  0.98766225
   0.69723599  0.64959260  0.20522935
   0.73101850  0.00429150  0.46302132
   0.69683156  0.96700649  0.75675562
   0.88958529  0.95865825  0.63956863
   0.93425962  0.92672395  0.92696464
   0.87962429  0.69929588  0.01116400
   0.80519369  0.28723861  0.17023495
   0.89476303  0.49192434  0.14725021
   0.78741470  0.46012704  0.93117538
   0.16512753  0.30200164  0.85107582
   0.44565854  0.38875621  0.84358088
   0.30816995  0.37122218  0.66636924
   0.58723997  0.45529017  0.60549009
   0.64375381  0.67762991  0.69670526
   0.53842181  0.11016832  0.63166720
   0.64474203  0.15250426  0.82418400
   0.76558557  0.29814800  0.67076631
   0.67242044  0.50835640  0.01469230
   0.40492131  0.57054346  0.12417382
   0.55651172  0.42781947  0.20970821
   0.32393093  0.43860456  0.37774115
   0.35745757  0.20361607  0.45127843
   0.36964596  0.00656917  0.71831347
   0.22678307  0.17554423  0.75834771
   0.42481859  0.25170848  0.88062779
   0.80754665  0.14764098  0.03226796
   0.05991065  0.00653158  0.98361307
   0.95195242  0.12352474  0.82530353
   0.19980687  0.98438087  0.74061614
   0.42295015  0.96216352  0.84825134
   0.37678887  0.35912576  0.67731332
   0.49635692  0.17961656  0.74100819
   0.54236113  0.18972546  0.50478424
   0.94274444  0.30059857  0.67241845
   0.15423830  0.50586239  0.64836621
   0.94705198  0.52588808  0.56172178
   0.14315487  0.74655072  0.49881041
   0.09566431  0.95650077  0.62058751
 
 position of ions in cartesian coordinates  (Angst):
  17.18725615  6.62135165  4.87607928
  17.14852890  7.77348952  4.12725715
  17.91448322  8.87944554  4.43585764
  17.97875815  6.50322209  6.01412760
  18.71554012  7.65704456  6.44265299
  18.72140513  8.83320879  5.61419255
  16.15226186  7.60084824  2.94963212
  16.23788952  5.56211541  4.25220277
  20.97030023  7.35209735  7.70149748
  21.69910210  7.56454830  6.53133409
  23.09301740  7.33640672  6.51300008
  21.63872091  6.87738730  8.85373575
  23.02998931  6.66475454  8.84017497
   0.30224847  6.90150726  7.68314423
   1.85906951  6.70732862  7.68430429
   2.28843169  5.38527541  8.39487186
   2.51960277  5.38361990  9.78095439
   2.99291983  4.21683603 10.42220730
   2.49594355  4.20792650  7.65204448
   2.98178730  3.04134391  8.29286668
   3.22713098  3.04809497  9.67871016
   5.21868611  1.56388224 10.21998969
   5.71608911  0.72099140  9.15623194
   7.09651048  0.32506973  9.14841607
   6.13326591  2.10290313 11.17139750
   7.46297336  1.68833545 11.11216979
   7.91032211  0.78236374 10.17824630
   2.49471640  7.88616672  8.43757684
   2.37797561  6.69963802  6.24038987
   8.62796331  2.09126389 12.05493315
   9.40101894  0.42313964 10.46542885
  11.22232678  1.23230519 12.35756400
  11.81633185  0.01452495 12.70649986
  12.97578404  0.00523561 13.49629099
  11.88430559  2.43914151 12.69044796
  13.06139270  2.41356380 13.41964958
  13.55493973  1.21304642 13.90355913
  15.95348547  1.73233209 14.18138454
  17.01847717  2.22241397 14.95859196
  18.20703884  2.63921801 14.33791950
  16.05820510  1.70675274 12.78922188
  17.24088557  2.12992569 12.16675948
  18.32691963  2.57102751 12.94237990
  19.92914065  1.93971892 11.22677064
  21.03949055  2.08160647 10.38607041
  21.29311366  1.11512994  9.40378031
  19.09237310  0.83621579 11.09667176
  19.33653561 23.33701171 10.11541035
  20.43609456  0.01174856  9.27106949
   0.57181650 18.08030822 17.56325305
   1.81622589 18.66726078 17.58895556
   2.08060852 19.85409000 16.95422241
  22.96915958 18.62976889 16.84823739
  23.20751596 19.84897896 16.15434597
   1.03846718 20.46984590 16.23579720
   2.78977324 17.81479533 18.42583618
   0.59242604 16.78578664 18.41499291
  20.75634579 19.96174038 15.48605595
  20.26824808 19.57347882 16.73425258
  18.90178089 19.26382008 16.87951262
  19.92456213 19.91513719 14.36557382
  18.54467656 19.61385360 14.50246575
  18.02436761 19.34571399 15.76566871
  16.49545470 19.11705327 15.99568514
  15.65038028 19.01766894 14.68542976
  15.39526189 17.76456349 14.10926253
  14.34203470 17.62259758 13.18568428
  15.02023338 20.16630906 14.16702099
  13.98037203 20.03129080 13.21580743
  13.55025002 18.73325316 12.83488200
  11.97192423 19.49705769 10.94921219
  12.10829326 20.91099041 11.17754355
  11.86731931 21.82410144 10.11126512
  11.54086244 19.03079408  9.67884224
  11.30988184 19.95619652  8.69252515
  11.49414830 21.30331439  8.89012906
  15.94081051 20.30094470 16.81409640
  16.31931331 17.82242212 16.79720935
  10.86802065 19.69390315  7.24705680
  11.22327945 22.05871539  7.57811471
  10.52961277 21.28727328  5.10585736
  10.01538489 20.26939359  4.29331628
   9.68815011 20.54390868  2.96862345
  10.74001714 22.55779360  4.58327897
  10.44828939 22.81721064  3.26011802
   9.87746661 21.82271829  2.46201462
  10.03215300  0.00419942  0.69012764
   9.94379188  1.08210137  1.59006192
  10.46491017  2.33341549  1.23854555
  10.62558496  0.18046397 22.90142818
  11.10892704  1.43807451 22.52995654
  11.02261460  2.52025283 23.42193419
  12.55044745  4.45139955  0.46708467
  13.08952324  3.69412932  1.51478278
  14.06655051  4.26439025  2.36093421
  12.97513657  5.76626629  0.27185061
  13.93847521  6.33453812  1.11105110
  14.49619138  5.58477364  2.15006605
  12.18860860 18.35907692 17.60392905
  12.46716312 17.60915246 18.72395397
  11.50015923 16.87901177 19.38312847
  10.91714592 18.44228337 17.07240687
   9.86922589 17.73929591 17.73319185
  10.16769275 16.93400956 18.88922182
  13.96888386 17.73027517 19.07308806
  13.48297536 19.04033444 17.09884905
   8.38592784 19.08550920 16.38324363
   7.44181863 19.20510097 15.35198568
   7.48426674 20.32183809 14.50184784
   9.30401431 20.11522659 16.61687253
   9.35728809 21.21147006 15.76661224
   8.49555910 21.28994691 14.67675293
   8.66310296 22.43428111 13.67643826
   7.34569020 23.18757548 13.46377008
   6.41603439 22.69753981 12.55062950
   5.28103083 23.44086429 12.24200578
   7.10276304  0.93718196 14.14321796
   5.97152772  1.69543934 13.82151485
   5.07449299  1.23032876 12.84076532
   3.02272745  2.36294043 13.60925228
   1.72755253  1.74404898 13.72841428
   0.87370018  2.09312443 14.81648295
   3.46044506  3.28048711 14.59283568
   2.60339382  3.57134640 15.63644626
   1.34540981  3.01838142 15.73304834
   9.13617229 21.82995121 12.33967524
   9.72289800 23.41611539 14.19089393
   2.84764923  4.52643588 16.82457136
   0.62368696  3.58313320 16.98209559
   1.35239852  5.32053880 18.94773590
   2.39777605  6.04768962 19.52017031
   2.17339262  6.81786541 20.67918100
   0.09936814  5.30969013 19.56015802
  23.32704628  6.09303868 20.70029562
   0.90099205  6.87379406 21.24069707
   1.54623465  8.97716708 22.44545727
   1.30298892 10.05660021 21.56863398
   2.15800766 11.18784610 21.58496622
   2.63057661  9.03673354 23.33368122
   3.47756037 10.16335774 23.34481797
   3.23368124 11.24254056 22.48183790
   3.57152868 13.56063912 21.65899499
   4.42922763 14.51622898 21.08895246
   3.91377588 15.52240468 20.25715215
   2.19820416 13.62119508 21.41246357
   1.68336001 14.57949236 20.52774300
   2.54834981 15.55401655 19.95401857
  20.26324871 20.59897685  3.89787013
  21.12246757 19.54009602  3.79536035
  22.34671736 19.64298303  3.17706711
  20.53715551 21.82665684  3.32999570
  21.79246752 21.98484403  2.65093490
  22.70126348 20.87929667  2.59795131
  20.51594541 18.30417907  4.49002123
  19.01137814 20.17745331  4.71423106
  21.74601377  1.09619420  2.64278309
  20.43809656  1.23884019  3.14673353
  19.98094894  2.49606436  3.52431720
  22.62750543  2.20369195  2.67755255
  22.14992092  3.45646076  3.05624514
  20.80659499  3.61184951  3.36928175
  20.21780300  4.98692221  3.58442580
  21.27029357  6.11181958  3.33634163
  21.13784619  7.31916708  4.02086911
  22.02836703  8.38619738  3.77502012
  22.32033008  5.94564926  2.40932615
  23.20980651  7.01818166  2.15749461
  23.04860084  8.24405013  2.82525000
   1.43191133  9.76832025  3.65581354
   1.67416216  8.84098408  4.71493812
   2.54412436  9.20968073  5.79868186
   2.07177687 11.03815862  3.68212201
   2.90153811 11.33312678  4.74869509
   3.11256626 10.45834561  5.77534849
  19.69425809  5.06739144  5.02435499
  19.05479769  5.18079635  2.57907305
   3.70730960 12.62379896  4.99268260
   4.06567439 11.09688453  6.82086161
   5.38041374 13.47478391  6.93269217
   5.72606041 14.62689785  6.21703256
   6.58119269 15.58446438  6.78291719
   5.91609241 13.25519881  8.21009916
   6.79744237 14.20564643  8.77393440
   7.12114631 15.38040499  8.05703990
   7.27558450 17.60027834  9.18298754
   7.69816769 18.91064656  8.89686088
   6.97723095 20.01029489  9.39606602
   6.13721666 17.39583869  9.96401223
   5.40859730 18.49660179 10.45363666
   5.82816880 19.80467524 10.16721019
   3.83393535 21.30721892  9.84872286
   3.48465956 22.64571862  9.60385141
   2.34963911 22.94968758  8.82982364
   3.04596770 20.27611205  9.31046697
   1.91400960 20.58419221  8.52813889
   1.56631284 21.91831702  8.29195013
  11.81098012 10.59978369 10.75456015
  13.08174841 10.06740361 10.69641719
  14.11098889 10.54020503 11.48386452
  11.49346259 11.68210886 11.56360582
  12.52925894 12.26384646 12.33453113
  13.84869224 11.66592441 12.31817355
  13.12075084  8.91230684  9.66077684
  10.87840718  9.82048910  9.80130424
  11.44963532 13.27044372 14.42160897
  10.62050442 12.14036797 14.56940776
   9.89705029 11.95138647 15.78402547
  11.53068846 14.20900953 15.46236083
  10.81478675 14.02137130 16.65329633
  10.01557045 12.89486814 16.83073642
   9.27234637 12.69542505 18.19319515
   7.76130627 12.94018670 18.07149416
   6.92614356 11.96659807 17.51171383
   5.53705709 12.09361160 17.63624610
   7.21328881 14.10468706 18.61212927
   5.83055225 14.23252753 18.72865588
   4.99607807 13.19390459 18.31095171
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   4.09309411  5.32052144 17.08454767
   0.63280341  7.75599090 22.44531276
   4.13797234 12.45936672 22.52164193
  21.13244849 16.94161946  4.56090085
  17.83336041 21.03241833  5.05393084
  22.19772732 23.27371384  1.95697169
   0.51091029  9.41370469  2.50015141
   4.54119237 10.47081483  8.09528718
   3.76090453 13.81817497  4.09717787
   8.05722616 16.41433189  8.65382441
   5.05134658 20.99327351 10.70776578
  14.31311430  8.07349225  9.29508858
   9.40328532 10.05231329  9.61783211
  12.26596036 13.51798411 13.15267730
   3.52460739 13.25544161 18.57823741
   0.57926125 18.02535617 14.46812559
  21.65318627 14.10962732 17.02910509
  17.29074300 18.05461978 13.79581304
  15.83138005 15.70616348  8.75838827
   3.48185033 17.42850997 19.83226574
  23.45654648 21.21766772 20.95459693
  20.27725943 16.40296806 21.18808859
  11.33099435 20.12035124  0.25580645
   9.08239484 14.68877550  3.94546047
   9.88406965 14.78251673 22.17378237
   7.25942844  8.84516825  0.92678840
  10.16647804  5.40326832  4.61360059
   2.76123428 16.24213140  4.01549861
  22.26053278 13.58940422  6.33065962
   2.95424911 13.03068683 10.16879767
  12.82285052 15.30506392  9.91938900
  14.28577715  8.94580716  7.45006920
  17.61353462 12.03238025 10.18392435
  19.78186430  5.41012003  9.10485155
   0.65205255  4.95911353  5.32041728
  18.77772367 15.95920175 21.87123198
  13.71624299 15.14671275 23.16968649
  16.35654223 15.23887026  4.81449979
  17.14905016  0.10067481 10.86207236
  16.34705466 22.68512055 17.75282033
  20.86888739 22.48927820 15.00371675
  21.91690783 21.74012765 21.74577402
  20.63521111 16.40486543  0.26189761
  18.88913479  6.73836480  3.99356199
  20.99035261 11.54011175  3.45436023
  18.47205534 10.79417510 21.84455427
   3.87374642  7.08469248 19.96548914
  10.45475683  9.11987829 19.78966445
   7.22939560  8.70854539 15.63243546
  13.77613248 10.68070639 14.20426422
  15.10189739 15.89660086 16.34409177
  12.63090144  2.58445176 14.81835616
  15.12508016  3.57761562 19.33463073
  17.95996318  6.99428948 15.73558685
  15.77439128 11.92559340  0.34466842
   9.49909729 13.38444706  2.91300845
  13.05527480 10.03626796  4.91956990
   7.59913431 10.28927667  8.86147468
   8.38563976  4.77665367 10.58659450
   8.67156865  0.15410694 16.85100134
   5.32013108  4.11811302 17.79016935
   9.96586996  5.90485925 20.65875233
  18.94433315  3.46352735  0.75697792
   1.40545108  0.15322511 23.07469630
  22.33196533  2.89778160 19.36089392
   4.68729319 23.09270821 17.37420234
   9.92203800 22.57150874 19.89922933
   8.83913503  8.42477403 15.88917394
  11.64409617  4.21364630 17.38339949
  12.72331442  4.45079219 11.84179368
  22.11595423  7.05177770 15.77434460
   3.61829467 11.86708613 15.21010023
  22.21700533 12.33687118 13.17749822
   3.35828717 17.51342236 11.70165289
   2.24420046 22.43866562 14.55843640
 


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


 use serial FFT for orbitals x direction half grid
 k-point   1 :   0.0000 0.0000 0.0000  plane waves:  117173

 maximum and minimum number of plane-waves per node :    117173   117173

 maximum number of plane-waves:    117173
 maximum index in each direction: 
   IXMAX=   38   IYMAX=   38   IZMAX=   38
   IXMIN=    0   IYMIN=  -38   IZMIN=  -38

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 NGX is ok and might be reduce to   160
 NGY is ok and might be reduce to   160
 NGZ is ok and might be reduce to   160

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0  4273266. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :    2092294. kBytes
   fftplans  :     292805. kBytes
   grid      :     756940. kBytes
   one-center:       1689. kBytes
   wavefun   :    1099538. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 77   NGY = 77   NGZ = 77
  (NGX  =320   NGY  =320   NGZ  =320)
  gives a total of 456533 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron    3440.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1024 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.076
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3



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




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