Pos2xcry.pl: Difference between revisions

Revision as of 16:33, 8 June 2010

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 typing:

      pos2xcry.pl CONTCAR/POSCAR

@@ Line 1: / Line 1: @@
 go back to [[Main Page]], [[Computational Resources]], [[Scripts]], [[Useful_scripts]]
-) COMMENT: first of all, you have to create a file named "atoms.dat" in one directory. This file looks like:
+''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)
+) 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.
+with one atom type per line, and in the same order you have them in your POSCAR/POTCAR file.
-) As soon as you have done it, copy this source:
+) As soon as you have done it, take this:
         [[Image:Pos2xcry.tgz]]
-       BUT YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 29  (/home/lbellarosa/Lavoro/IRMOF-Zn/atoms.dat) with
+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).
+the path where you put your "atoms.dat" file (i.e., /home/nlopez/Trabajo/atoms.dat).
 ) Now you can run the script typing:
         pos2xcry.pl CONTCAR/POSCAR