Xcr gv.sh: Difference between revisions
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1) COMMENT: first of all, you have to create a directory called VASP/Dxcr_gv in one directory. Inside it put the following files: | 1) COMMENT: first of all, you have to create a directory called VASP/Dxcr_gv in one directory. Inside it put the following files: | ||
[[Image: | [[Image:temp01.tgz]], [[Image:temp02.tgz]] | ||
and uncompress them. | and uncompress them. | ||
Revision as of 16:17, 7 June 2010
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 put the following files:
File:Temp01.tgz, File:Temp02.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