[QE-users] DFPT third order force constants

[Paolo Giannozzi]

The calculation of third-order force constants is done now in package
"D3Q". See https://anharmonic.github.io/. "make d3q" should work, or at
least, it used to work some time ago.

Paolo

On Thu, Nov 18, 2021 at 3:41 PM Axel Felix Huebner <
Axel.Felix.Huebner at physik.hu-berlin.de> wrote:

> Dear QE community,
>
> I have a question concerning the PHonon package: I did not find a
> documentation concerning the calculation of third order force constants
> via DFPT (i.e. not finite displacements).
>
> Can you tell me, where I can find this?
>
> Best
> Axel Huebner
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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