Pos2xcry.pl: Difference between revisions
Jump to navigation
Jump to search
Lbellarosa (talk | contribs) No edit summary |
Lbellarosa (talk | contribs) No edit summary |
||
| Line 1: | Line 1: | ||
go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Useful_scripts]] | go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Useful_scripts]] | ||
''pos2xcry.pl'' is a script written in pearl that translates a POSCAR/CONTCAR file into a ''.xcrysden'' file, ready to be read with ''xcrysden''. | ''pos2xcry.pl'' is a script written in pearl that translates a POSCAR/CONTCAR file into a ''.xcrysden'' file, ready to be read with ''xcrysden''. | ||
Revision as of 16:34, 8 June 2010
go back to Main Page, Computational Resources, Scripts, Useful_scripts
pos2xcry.pl is a script written in pearl that translates a POSCAR/CONTCAR file into a .xcrysden file, ready to be read with xcrysden.
Launching: pos2xcry.pl file (file=POSCAR/CONTCAR)
1) 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/POTCAR file.
2) As soon as you have done it, take this:
File:Pos2xcry.tgz
and uncompress it. 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 by typing:
pos2xcry.pl CONTCAR/POSCAR