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.

Launching: xcr_gv.sh file (it searches for the file named file.xcrysden in the actual directory: be sure you have it!)

Output file: file.com (to be read with gview!)

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

      File:Temp01.tgz, File:Temp02.tgz

and uncompress them. Put both of them into the directory Dxcr_gv and put it wherever you want.

      temp.01: don't touch it, the file works perfectly in this way.
      temp.02: don't touch this either; don't worry if the atoms specified here do not match yours... we are not going to run any calculation with
      gaussian!!!

2) As soon as you have done it, get this:

      File:Xcr gv.tgz

and uncompress it.

Note: YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 13 (path=~/bin/scripts/VASP/Dxcr_gv) with

the path where you put your temp.01 and temp.02 files (i.e., /home/nlopez/Trabajo/VASP/Dxcr_gv).

3) Now you can run the script typing:

      xcr_gv.sh file