Xcr gv.sh

go back to Main Page, Computational Resources, Scripts, Useful_scripts

The script xcr_gv.sh translates the coordinates from the .xcrysden format to a .com format in order to be read with gaussview.

   1) COMMENT: first of all, you have to create a directory called VASP/Dxcr_gv in one directory. Inside it copy the following files:

      temp.01, temp.02

      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