Re: [Phonopy-users] Non-analytical term correction question

[cammaant <cam...@fe...>]

Hello,

if you follow the phonopy guide you find what you need. On the home page

https://phonopy.github.io/phonopy/

you have "Non-analytical-term correction: LO-TO splitting (Born 
effective charges and dielectric constant are required.)". Click on the 
links. You then have the pages

https://phonopy.github.io/phonopy/setting-tags.html#nac-tag

https://phonopy.github.io/phonopy/input-files.html#born-file

which tell you the relevant keywords, which file you need (BORN) and its 
format. Check on the VASP manual and related websites how to calculate 
the Born effective charges, together with the relevant publications to 
understand how to calibrate your parameters.

All the best

Antonio

Il 15. 02. 23 17:24, Kemal Ramic ha scritto:
> Dear all,
>
> I have a really basic question regarding non-analytical term 
> correction. I tried my best searching online, even asked ChatGPT for 
> help, but I am still a bit confused.
>
> What structure do we use for this calculation, the unit cell, perfect 
> supercell, or displaced supercells. I am planning on using VASP and 
> instructions from 
> (https://phonopy.github.io/phonopy/vasp.html#vasp-interface).
>
> Thank you for any help provided in understanding this.
>
> Best,
> Kemal.
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
>
>
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-- 
_______________________________________________
Antonio Cammarata, PhD in Physics
Assistant Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
ResercherID: A-4883-2014