Xcr gv.sh: Difference between revisions
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1) At the beginning, you have to create a directory called VASP/Dxcr_gv | 1) At the beginning, you have to create a directory called VASP/Dxcr_gv somewhere. Inside it put the following files: | ||
[[Image:temp01.tgz]], [[Image:temp02.tgz]] | [[Image:temp01.tgz]], [[Image:temp02.tgz]] | ||
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''temp.01'': don't touch it, the file works perfectly in this way. | ''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 | ''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!!! | gaussian!!! | ||
2) As soon as you have done it, get this: | 2) As soon as you have done it, get this: | ||
Revision as of 11:46, 22 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.
Launching: xcr_gv.sh file (it searches for the file named file.xcrysden in the actual directory: be sure you have it!)
Output file: file.com (to be read with gview!)
Used files/subprograms: temp.01, temp.02
INSTALLATION STEPS
1) At the beginning, you have to create a directory called VASP/Dxcr_gv somewhere. 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 file