Gv vasp.sh

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Revision as of 16:48, 8 June 2010 by Lbellarosa (talk | contribs) (New page: go back to Main Page, Computational Resources, Scripts, Useful_scripts The script ''gv_vasp.sh'' translates back the coordinates from the ''.com'' format to a normal POSC...)
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go back to Main Page, Computational Resources, Scripts, Useful_scripts


The script gv_vasp.sh translates back the coordinates from the .com format to a normal POSCAR/CONTCAR file.


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

Output file: file (to be read with p4v, for example)

Used files/subprograms: x.mInv


1) COMMENT: first of all, download the program:

      File:Gv vasp.tgz

and uncompress it.

      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