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. Place it in a directory of your choice (for simplicity, named directory A).

2) Download the script:

      File:Nfreq.tgz

and uncompress it. Make it executable with the command: chmod ug+x nfreq.sh.

3) CHANGE IN LINE 17 OF nfreq.sh path=/home/lbellarosa/bin/exe/Cell with the path of your directory A.

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)