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-phys...@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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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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