[QE-users] Enquiry about electron-phonon calculation

[Paolo Giannozzi]

... and there is also this one:
   https://www.nature.com/articles/s41524-020-0316-7
(found while looking for the epik code)

Paolo

On Mon, Dec 6, 2021 at 9:28 AM Nicola Marzari via users <
users at lists.quantum-espresso.org> wrote:

> On 06/12/2021 08:59, Lorenzo Paulatto wrote:
> > 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
> >
>
> Thanks Lorenzo - maybe just for completeness I should add the other two
> I know of (to 4 altogether - an embarassment of riches...):
>
> Perturbo: https://perturbo-code.github.io/
> Phoebe: https://arxiv.org/abs/2111.14999
>
> Also, I do not think epik is available open-source somewhere, correct?
>
>                                 nicola
>
>
> > 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
> >     _______________________________________________
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> >     users mailing list users at lists.quantum-espresso.org
> >     https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> > Sent from Mailspring
> >
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> >
>
>
> --
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, SNSF
> Head, Laboratory for Materials Simulations, Paul Scherrer Institut
> Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
> _______________________________________________
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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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