Dear Professors Paulatto, Gionazzi and Marzari, Thank you for the information. I am aware of the EPW code. I have used it myself in a recent publication. I have heard of Perturbo but not of Phoebe or epik. I will have a look at these and choose the most suitable.
Regards ________________________________ From: users <[email protected]> on behalf of Nicola Marzari via users <[email protected]> Sent: Monday, December 6, 2021 6:28 AM To: [email protected] <[email protected]> Subject: Re: [QE-users] Enquiry about electron-phonon calculation 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<http://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<http://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<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
