... 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 < [email protected]> 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 <[email protected]> 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 [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > Sent from Mailspring > > > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > > users mailing list [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > -- > ---------------------------------------------------------------------- > 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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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