Dear all,
I could not find a script to compute to the vibrational spectrum so I wrote one.
It can be used to compute the (0 Kelvin) phonon spectrum.
I found something to compute the spectrum from MD, but I did not find anything for the harmonic spectrum.
If this does not exist:
I hope someone could benefit from my script, it has some nice features such as removal of symmetry modes.
Please let me about bugs.
The script can be found here:
http://www.petveturas.com/prog/vdos-lammps/lhspec.zip
Best,
Jaap