Pos2xcry.pl: Difference between revisions
Jump to navigation
Jump to search
Lbellarosa (talk | contribs) No edit summary |
Lbellarosa (talk | contribs) No edit summary |
||
| Line 7: | Line 7: | ||
2) As soon as you have done it, copy this source: | 2) As soon as you have done it, copy this source: | ||
[[ | [[Image:Pos2xcry.tgz]] | ||
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 | ||
Revision as of 09:26, 20 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:
File:Pos2xcry.tgz
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