[Pw_forum] Is it possible to calculate the IR spectra using finite displacement method using QE?

Nicola Marzari nicola.marzari at epfl.ch
Tue Nov 10 09:45:57 CET 2015

While phonopy is a very useful piece of software, you shouldn't use it
with QE, since you can use the linear-response implementation for phonons
and effective charges (and then IR spectra, etc...).


On 10/11/2015 09:41, yin li wrote:
> Dear QE community,
> I am looking for a way to obtain IR spectra using finite displacement in
> QE? I have used phonopy to generate the supercell and atomic
> displacements. After pwscf calculation, phonopy gave me a force set
> file. I wonder if it is possible to explore this file to calculate IR
> spectra of my crystal?
> Thank you very much!
> Best Regards,
> Yin
> --
> ------------------------------------------------------------------------
> Dr. Yin Li
> Department of Biophysics,Medical School, University of Pecs,
> No.12 Szigeti Street, Pecs, H-7624, HUNGARY
> Phone: +36-72-535271/36271
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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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