Pos2xcry.pl

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pos2xcry.pl is a script written in pearl that translates a POSCAR/CONTCAR file into a .xcrysden file, ready to be read with xcrysden. This particular version of pos2xcry.pl does not need any input data typing.

Launching: pos2xcry.pl file (file=POSCAR/CONTCAR)

Output file: file.xcrysden (ready to be read with xcrysden)

Used files/subprograms: atoms.dat

INSTALLATION STEPS

1) First of all, you have to create a file named "atoms.dat" in one directory (named, for simplicity, directory A). 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 of directory A (i.e., /home/nlopez/Trabajo/directory A/atoms.dat).

3) Now you can run the script by typing:

      pos2xcry.pl CONTCAR/POSCAR