Pos2xcry.pl

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