Thank you Prof. Nicola Marzari for more information. With kind regards, Kumar
On Fri, Jul 8, 2016 at 1:59 PM, Nicola Marzari <[email protected]> wrote: > > > Dear Kumar, > > > the only reason to use finite differences would be to work with > an exchange correlation functional for which linear-response is > not implemented - otherwise you should use the phonon code. > > I quickly looked at the PHON package mentioned below, but I can't > understand if it has the non-analytic terms for insulators - does > anyone know? > > PHONOPY (http://atztogo.github.io/phonopy/( does, and it might be the > most active/supported code interfaced to pwscf. > > nicola > > > On 08/07/2016 09:21, Lorenzo Paulatto wrote: > > On Friday, July 8, 2016 9:20:27 AM CEST Sonu Kumar wrote: > >> Dear QE users, > >> > >> Can the QE calculate phonons using finite difference approach exploiting > >> the symmetry of a system? > > > > Dear Kumar, > > the PHON package from Dario Alfé ca nbe interfaced with quantum > espresso, it > > takes a few hours to get started but it works very effectively. > > > > http://www.homepages.ucl.ac.uk/~ucfbdxa/phon/ > > > > hth > > > > > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
