Pos2xcry.pl: Difference between revisions
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BUT YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29 (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with | 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). | the path where you put your "atoms.dat" file (i.e., /home/nlopez/Trabajo/atoms.dat). | ||
3) Now you can run the script typing: | 3) Now you can run the script typing: | ||
pos2xcry.pl CONTCAR/POSCAR | pos2xcry.pl CONTCAR/POSCAR | ||
Revision as of 16:57, 19 May 2010
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