[Wien] Hello, Can we calculate IR and Raman frequencies using wien2k. If yes Please guide how?

[Peter Blaha]

Yes, it is even very simple because you do not need supercells, just the 
Gamma phonons.

You need an additional software package, I'd recommend phonopy, which is 
free and works well together with wien2k.

There was a phonopy lecture/example on our last workshop, please check 
the corresponding files on www.wien2k.at


Am 25.05.2023 um 12:44 schrieb Neetu Malik:
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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