Nfreq-luca: Difference between revisions
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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. | 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. | You can multiply your initial cell and visualize the frequencies of the whole crystal. | ||
'''Launching''': ''nfreq.sh OUTCAR'' (no comments needed) | '''Launching''': ''nfreq.sh OUTCAR'' (no comments needed) | ||
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'''Used files/subprograms''': ''x.Cell'' | '''Used files/subprograms''': ''x.Cell'' | ||
== Installation steps == | == Installation steps == | ||
Latest revision as of 15:18, 13 September 2021
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[edit]
1) First of all, download the program:
File:Cell.tgz
uncompress it and compile it: f77 Cell.f -o x.Cell or ifort Cell.f -o x.Cell or gfortran Cell.f -o x.Cell. Place it in your ~/bin folder.
2) Download the script and uncompress it. Make it executable with the command: chmod ug+x nfreq.sh:
File:Nfreq.tgz
3) Change in line ofnfreq.sh: path=/home/lbellarosa/bin/exe/Cell with the path of the directory where you put the executable (i.e. path=/home/yourusername/bin).
4) Now you can run the script typing:
nfreq.sh OUTCAR
Be sure you are using standard pseudopotentials (not soft nor hard). Otherwise change the name of the pseudopotentials in OUTCAR (i.e O_h ==> O)