comp_to_contcar.dat

已经编译好的levoo程序

# Number os species Nsp =     2
# Number of atoms in every species:
 64[Si]   1[ O] 
 #  
 #  Lattice vectors
 #  ^^^^^^^^^^^^^^^
 #                Current(=1st)                       Second

[1]   10.88160    0.00000    0.00000        10.88160    0.00000    0.00000
[2]    0.00000   10.88160    0.00000         0.00000   10.88160    0.00000
[3]    0.00000    0.00000   10.88160         0.00000    0.00000   10.88160

 #  
 #  In Cartesian coordinates
 #  ^^^^^^^^^^^^^^^^^^^^^^^^
 #              Current (1st) position                   Additional (2nd) position              Displ (2nd - 1st)
 
   ........  1 species Si ........
 
   1     0.051936     0.051936     0.034178       0.051936     0.051936     0.034178       0.000000     0.000000     0.000000  
   2     0.024851     2.721515     2.725491       0.024851     2.721515     2.725491       0.000000     0.000000     0.000000  
   3    10.865178     5.413262     5.443222      10.865178     5.413262     5.443222       0.000000     0.000000     0.000000  
   4    10.827460     8.171728     8.222489      10.827460     8.171728     8.222489       0.000000     0.000000     0.000000  
   5     2.721515     0.024851     2.725491       2.721515     0.024851     2.725491       0.000000     0.000000     0.000000  
   6     2.643778     2.643778     5.463755       2.643778     2.643778     5.463755       0.000000     0.000000     0.000000  
   7     2.730827     5.498923     8.196127       2.730827     5.498923     8.196127       0.000000     0.000000     0.000000  
   8     2.697927     8.188369     0.010739       2.697927     8.188369     0.010739       0.000000     0.000000     0.000000  
   9     5.413262    10.865178     5.443222       5.413262    10.865178     5.443222       0.000000     0.000000     0.000000  
  10     5.498923     2.730827     8.196127       5.498923     2.730827     8.196127       0.000000     0.000000     0.000000  
  11     5.452202     5.452202     0.006122       5.452202     5.452202     0.006122       0.000000     0.000000     0.000000  
  12     5.449672     8.215124     2.621207       5.449672     8.215124     2.621207       0.000000     0.000000     0.000000  
  13     8.171728    10.827460     8.222489       8.171728    10.827460     8.222489       0.000000     0.000000     0.000000  
  14     8.188369     2.697927     0.010739       8.188369     2.697927     0.010739       0.000000     0.000000     0.000000  
  15     8.215124     5.449672     2.621207       8.215124     5.449672     2.621207       0.000000     0.000000     0.000000  
  16     8.095028     8.095028     5.517052       8.095028     8.095028     5.517052       0.000000     0.000000     0.000000  
  17     2.709133     2.709133     0.012415       2.709133     2.709133     0.012415       0.000000     0.000000     0.000000  
  18     2.731320     5.450952     2.764524       2.731320     5.450952     2.764524       0.000000     0.000000     0.000000  
  19     2.769909     8.182286     5.407788       2.769909     8.182286     5.407788       0.000000     0.000000     0.000000  
  20     2.678747     0.006501     8.093670       2.678747     0.006501     8.093670       0.000000     0.000000     0.000000  
  21     5.450952     2.731320     2.764524       5.450952     2.731320     2.764524       0.000000     0.000000     0.000000  
  22     5.603280     5.603280     5.172684       5.603280     5.603280     5.172684       0.000000     0.000000     0.000000  
  23     5.418273     8.123938     8.126515       5.418273     8.123938     8.126515       0.000000     0.000000     0.000000  
  24     5.403253    10.872808    10.839188       5.403253    10.872808    10.839188       0.000000     0.000000     0.000000  
  25     8.182286     2.769909     5.407788       8.182286     2.769909     5.407788       0.000000     0.000000     0.000000  
  26     8.123938     5.418273     8.126515       8.123938     5.418273     8.126515       0.000000     0.000000     0.000000  
  27     8.133113     8.133113     0.012616       8.133113     8.133113     0.012616       0.000000     0.000000     0.000000  
  28     8.150002     0.004212     2.756629       8.150002     0.004212     2.756629       0.000000     0.000000     0.000000  
  29     0.006501     2.678747     8.093670       0.006501     2.678747     8.093670       0.000000     0.000000     0.000000  
  30    10.872808     5.403253    10.839188      10.872808     5.403253    10.839188       0.000000     0.000000     0.000000  
  31     0.004212     8.150002     2.756629       0.004212     8.150002     2.756629       0.000000     0.000000     0.000000  
  32    10.798529    10.798529     5.477041      10.798529    10.798529     5.477041       0.000000     0.000000     0.000000  
  33     1.360895     1.360895     1.436793       1.360895     1.360895     1.436793       0.000000     0.000000     0.000000  
  34     1.364962     4.061463     4.082168       1.364962     4.061463     4.082168       0.000000     0.000000     0.000000  
  35     1.384185     6.802669     6.764963       1.384185     6.802669     6.764963       0.000000     0.000000     0.000000  
  36     1.405022     9.554701     9.546553       1.405022     9.554701     9.546553       0.000000     0.000000     0.000000  
  37     4.061463     1.364962     4.082168       4.061463     1.364962     4.082168       0.000000     0.000000     0.000000  
  38     3.865985     3.865985     6.970115       3.865985     3.865985     6.970115       0.000000     0.000000     0.000000  
  39     4.090431     6.839108     9.543315       4.090431     6.839108     9.543315       0.000000     0.000000     0.000000  
  40     4.056397     9.593325     1.337896       4.056397     9.593325     1.337896       0.000000     0.000000     0.000000  
  41     6.802669     1.384185     6.764963       6.802669     1.384185     6.764963       0.000000     0.000000     0.000000  
  42     6.839108     4.090431     9.543315       6.839108     4.090431     9.543315       0.000000     0.000000     0.000000  
  43     6.806403     6.806403     1.381537       6.806403     6.806403     1.381537       0.000000     0.000000     0.000000  
  44     6.815469     9.495514     4.087548       6.815469     9.495514     4.087548       0.000000     0.000000     0.000000  
  45     9.554701     1.405022     9.546553       9.554701     1.405022     9.546553       0.000000     0.000000     0.000000  
  46     9.593325     4.056397     1.337896       9.593325     4.056397     1.337896       0.000000     0.000000     0.000000  
  47     9.495514     6.815469     4.087548       9.495514     6.815469     4.087548       0.000000     0.000000     0.000000  
  48     9.501736     9.501736     6.704406       9.501736     9.501736     6.704406       0.000000     0.000000     0.000000  
  49     4.091826     4.091826     1.349185       4.091826     4.091826     1.349185       0.000000     0.000000     0.000000  
  50     4.109327     6.928527     4.013581       4.109327     6.928527     4.013581       0.000000     0.000000     0.000000  
  51     4.094877     9.516864     6.814379       4.094877     9.516864     6.814379       0.000000     0.000000     0.000000  
  52     4.064267     1.407201     9.496609       4.064267     1.407201     9.496609       0.000000     0.000000     0.000000  
  53     6.928527     4.109327     4.013581       6.928527     4.109327     4.013581       0.000000     0.000000     0.000000  
  54     6.797891     6.797891     6.930531       6.797891     6.797891     6.930531       0.000000     0.000000     0.000000  
  55     6.731392     9.501948     9.536824       6.731392     9.501948     9.536824       0.000000     0.000000     0.000000  
  56     6.787339     1.356198     1.350606       6.787339     1.356198     1.350606       0.000000     0.000000     0.000000  
  57     9.516864     4.094877     6.814379       9.516864     4.094877     6.814379       0.000000     0.000000     0.000000  
  58     9.501948     6.731392     9.536824       9.501948     6.731392     9.536824       0.000000     0.000000     0.000000  
  59     9.540591     9.540591     1.358877       9.540591     9.540591     1.358877       0.000000     0.000000     0.000000  
  60     9.562061     1.372210     4.109597       9.562061     1.372210     4.109597       0.000000     0.000000     0.000000  
  61     1.407201     4.064267     9.496609       1.407201     4.064267     9.496609       0.000000     0.000000     0.000000  
  62     1.356198     6.787339     1.350606       1.356198     6.787339     1.350606       0.000000     0.000000     0.000000  
  63     1.372210     9.562061     4.109597       1.372210     9.562061     4.109597       0.000000     0.000000     0.000000  
  64     1.266381     1.266381     6.837439       1.266381     1.266381     6.837439       0.000000     0.000000     0.000000  
 
   ........  2 species  O ........
 
  65     4.123529     4.123529     5.318219       4.123529     4.123529     5.318219       0.000000     0.000000     0.000000