[QE-users] DFPT third order force constants

[Lorenzo Paulatto]

It usually does work, but if it does not (it is quite time consuming to keep d3q in sync with the rest) I do provide bundles with qe+d3q that are guaranteed to compile. Do not hesitate to ask here, or me, if you need help.

regards
--
Lorenzo Paulatto - Paris
On Nov 19 2021, at 10:11 pm, Paolo Giannozzi <p.giannozzi at gmail.com> wrote:
> The calculation of third-order force constants is done now in package "D3Q". See https://anharmonic.github.io/ (https://link.getmailspring.com/link/A8DD305F-70BC-4802-B4AF-8A7A24ADCF23@getmailspring.com/0?redirect=https%3A%2F%2Fanharmonic.github.io%2F&recipient=dXNlcnNAbGlzdHMucXVhbnR1bS1lc3ByZXNzby5vcmc%3D). "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 (mailto: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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