Xcr gv.sh: Difference between revisions
Jump to navigation
Jump to search
Lbellarosa (talk | contribs) New page: 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'' form... |
Lbellarosa (talk | contribs) No edit summary |
||
| Line 2: | Line 2: | ||
The script ''xcr_gv.sh'' translates the coordinates from the .''xcrysden'' format to a .''com'' format in order to be read with ''gaussview''. | 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 copy the following files: | |||
[[temp.01]], [[temp.02]] | |||
with one atom type per line, and in the same order you have them in your POSCAR file. | |||
2) As soon as you have done it, copy this source: | |||
[[Image: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 | |||
Revision as of 15:42, 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 copy the following files:
temp.01, temp.02
with one atom type per line, and in the same order you have them in your POSCAR file.
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