Gv vasp.sh: Difference between revisions

Revision as of 16:54, 15 June 2010

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.

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

      File:MInv.f

and compile it: g77 mInv.f -o x.mInv and put it in the directory you want.

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

@@ Line 18: / Line 18: @@
 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!!!
 ) As soon as you have done it, get this:
-        [[Image:xcr_gv.tgz]]
+        [[Image:mInv.f]]
-and uncompress it.
+and compile it: g77 mInv.f -o x.mInv and put it in the directory you want.
 ''Note'': YOU HAVE TO CHANGE THE PATH THAT APPEARS IN LINE 13  (path=~/bin/scripts/VASP/Dxcr_gv) with