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 ... |
m Nfreq.sh moved to Nfreq-luca |
||
| (9 intermediate revisions by 3 users not shown) | |||
| Line 4: | Line 4: | ||
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''': | |||
'''Output file''': ''MOLCAR'' (to be visualized by ''molden'') | '''Output file''': ''MOLCAR'' (to be visualized by ''molden'') | ||
'''Used files/subprograms''': '' | '''Used files/subprograms''': ''x.Cell'' | ||
== Installation steps == | |||
1) First of all, download the program: | |||
[[Image: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'': | |||
[[Image:nfreq.tgz]] | |||
3) Change in line of''nfreq.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) | |||
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)