[Pw_forum] phonons using finite difference approach with symmetry considerations using QE

[Sonu Kumar]

Thank you Prof. Nicola Marzari for more information.

With kind regards,
Kumar

​​
On Fri, Jul 8, 2016 at 1:59 PM, Nicola Marzari <nicola.marzari at epfl.ch>
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
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