Pos2xcry.pl

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Revision as of 16:56, 19 May 2010 by Lbellarosa (talk | contribs)
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   1) COMMENT: first of all, you have to create a file named "atoms.dat" in one directory. This file looks like:
      atoms.dat
      with one atom type per line, and in the same order you have them in your POSCAR file.
   2) As soon as you have done it, copy this source:
      posxcry.pl
      BUT YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29  (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with
     the path where you put your atoms.dat file (i.e./home/nlopez/Trabajo/atoms.dat).
   3) Now you can run the script typing:
      pos2xcry.pl CONTCAR/POSCAR