Editing 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:
 [[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)