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''. | ||
''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!) | |||
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:temp01.tgz]], [[Image:temp02.tgz]] | [[Image:temp01.tgz]], [[Image:temp02.tgz]] | ||
and uncompress them. | |||
''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. | ||
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gaussian!!! | gaussian!!! | ||
2) As soon as you have done it, get this: | |||
[[Image:xcr_gv.tgz]] | [[Image:xcr_gv.tgz]] | ||
Revision as of 16:24, 8 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!)
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