Nfreq-luca

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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. 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 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)