[Pw_forum] Is it possible to calculate the IR spectra using finite displacement method using QE?
p.giannozzi at gmail.com
Tue Nov 10 09:55:49 CET 2015
You can compute only effective charges with linear response. Once you have
effective charges and phonon modes, you can compute the IR cross sections
On Tue, Nov 10, 2015 at 9:41 AM, yin li <liyincumt at gmail.com> 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,
> Dr. Yin Li
> Department of Biophysics,Medical School, University of Pecs,
> No.12 Szigeti Street, Pecs, H-7624, HUNGARY
> Phone: +36-72-535271/36271
> Pw_forum mailing list
> Pw_forum at pwscf.org
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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