Nfreq-luca: Difference between revisions
Lbellarosa (talk | contribs) New page: go back to Main Page, Computational Resources, Scripts, Scripts for VASP The script ''nfreq.sh'' extracts the vibration frequencies and the normal modes of vibration from ... |
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'''Launching''': | '''Launching''': ''nfreq.sh OUTCAR'' (no comments needed) | ||
'''Output file''': ''MOLCAR'' (to be visualized by ''molden'') | '''Output file''': ''MOLCAR'' (to be visualized by ''molden'') | ||
'''Used files/subprograms''': '' | '''Used files/subprograms''': ''x.Cell'' | ||
| Line 19: | Line 19: | ||
1) First of all, download the program: | 1) First of all, download the program: | ||
[[Image:Cell.tgz]] | |||
uncompress it and compile it: ''f77 Cell.f -o x.Cell''. Place it in a directory of your choice (for simplicity, named directory A). | |||
2) Download the script: | |||
[[Image:nfreq.tgz]] | [[Image:nfreq.tgz]] | ||
and uncompress it | and uncompress it. | ||
3) CHANGE IN LINE 17 OF ''ngeom.sh'' ''path=/home/lbellarosa/bin/exe/Cell'' with the path of where you put your directory A. | |||
4) Now you can run the script typing: | |||
nfreq.sh OUTCAR | |||
Revision as of 13:15, 2 March 2011
go back to Main Page, Computational Resources, Scripts, Scripts for VASP
The script nfreq.sh extracts the vibration frequencies and the normal modes of vibration from an OUTCAR file of vasp version 4.6 or higher. You can multiply your initial cell and visualize the frequencies of the whole crystal.
Launching: nfreq.sh OUTCAR (no comments needed)
Output file: MOLCAR (to be visualized by molden)
Used files/subprograms: x.Cell
INSTALLATION STEPS
1) First of all, download the program:
File:Cell.tgz
uncompress it and compile it: f77 Cell.f -o x.Cell. Place it in a directory of your choice (for simplicity, named directory A).
2) Download the script:
File:Nfreq.tgz
and uncompress it.
3) CHANGE IN LINE 17 OF ngeom.sh path=/home/lbellarosa/bin/exe/Cell with the path of where you put your directory A.
4) Now you can run the script typing:
nfreq.sh OUTCAR