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phonopy / phono3py

A simulation package of phonon-phonon interaction related properties
http://phonopy.github.io/phono3py/
BSD 3-Clause "New" or "Revised" License
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Non Gamma point FC3 calculation at unitcell level #282

Closed rfhari closed 1 month ago

rfhari commented 1 month ago

Hello, I'm relatively new to using phono3py and I'm interested in calculating third-order force constants (FC3) using DFT with the VASP interface. This tutorial was helpful in understanding the process. However, I was wondering if, similar to thirdorder.py, phono3py can calculate FC3 at non-Gamma points at a unit cell level.

Any guidance on this would be greatly appreciated.

atztogo commented 1 month ago

Please send your question to the phonopy mailing list.