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

Nicola Marzari nicola.marzari at epfl.ch
Fri Jul 8 12:59:48 CEST 2016

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.


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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