Xcr gv.sh: Difference between revisions

Revision as of 16:15, 7 June 2010

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 put the following files:

      File:Temp1.tgz, File:Temp2.tgz

      and uncompress them.

   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

@@ Line 3: / Line 3: @@
 The script ''xcr_gv.sh'' translates the coordinates from the .''xcrysden'' format to a .''com'' format in order to be read with ''gaussview''.
-) COMMENT: first of all, you have to create a directory called VASP/Dxcr_gv in one directory. Inside it copy the following files:
+) COMMENT: first of all, you have to create a directory called VASP/Dxcr_gv in one directory. Inside it put the following files:
-        [[temp.01]], [[temp.02]]
+        [[Image:temp1.tgz]], [[Image:temp2.tgz]]
-        with one atom type per line, and in the same order you have them in your POSCAR file.
+        and uncompress them.
 ) As soon as you have done it, copy this source: