Xcr gv.sh: Difference between revisions
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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''. | ||
*) SUMMARY: Launching: xcr_gv.sh file (it searches for a file.xcrysden in the actual directory: be sure you have it!) | |||
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: | ||
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[[Image:temp01.tgz]], [[Image:temp02.tgz]] | [[Image:temp01.tgz]], [[Image:temp02.tgz]] | ||
and uncompress them. | and uncompress them. | ||
''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: | |||
[[Image: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: | 3) Now you can run the script typing: | ||
xcr_gv.sh CONTCAR/POSCAR | |||
Revision as of 16:47, 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.
*) SUMMARY: Launching: xcr_gv.sh file (it searches for a file.xcrysden in the actual directory: be sure you have it!)
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.
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 CONTCAR/POSCAR