[QE-users] Enquiry about electron-phonon calculation

[Lorenzo Paulatto]

Yet it is possible. You need a very goo representation of the Fermi surface in order to identify the possible el-ph processes, but such a fine grid is not required to have good phonons.

Also note that there are at least two QE packages to do el-ph calculation with Wannier interpolation : epik by M Calandra and EPW by F Giustino
regards
--
Lorenzo Paulatto - Paris
On Dec 6 2021, at 3:27 am, Elio Physics <Elio-Physics at live.com> wrote:
>
> Dear all,
>
> As is well known in electron-phonon calculations, one has to do a self consistent (scf) calculation over a dense electronic grid followed by an scf calculation on a coarse grid.
> The electron phonon calculation is usually performed after calculation the vibrational frequencies for each point.
>
> My question is : If we increase the dense grid, Is it possible (Is there a way in QE) to compute the el-ph coefficients without recomputing the dynamical files (vibrational frequencies), which actually depend on the coarse grid. This would save a lot of time.
>
> Thanks in advance
>
> Ellie Moujaes
> Federal Universil of Rondonia
> Brazil
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20211206/b4148fb4/attachment.html>