[Wien] About phonon calculation

[Peter Blaha]

In order to calculate phonons, you need some auxiliary program like 
phonon (expensive), phonopy (recommended) or phon.

Checkout the website of the ws2019 page:
http://www.wien2k.at/events/ws2019/

You find a phonon example in the exercises using phonopy, and about the 
theory you may learn in my "Getting started" lecture.


Am 09.09.2022 um 17:36 schrieb AJAY SINGH VERMA:
> Dear all,
> 
> I want to do phonon calculation to check the dynamical stability of my 
> system. To start the calculation, at first, I have optimized the 
> geometry (in conventional cell). To make a primitive cell of my 
> structure, I used VESTA as an interface to convert my wien2k structure 
> file to POSCAR (VASP) format. This POSCAR file I have used in phonopy to 
> generate primitive cell of my structure. Now I am not able to find any 
> way to convert back this primitive POSCAR file in wien2k format to 
> generate supercell of my structure. Now I have the following querries:
> 
> (a) Can I generate primitive cell of my structure directly without going 
> through the above mentioned procedure.
> 
> (b) How should I decide q-path (in phonon dispersion spectrum) of my system?
> 
> Based on my literature search, to do phonons, I need supercells 
> (generated through primitive cell) of my system. Am I following right 
> procedure or Is there any other way to do phonons in wien2k?
> 
> Thanks & regards
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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