[Pw_forum] Is there existing code within Quantum Espresso package to calculate infrared spectra based on finite displacement method?
p.giannozzi at gmail.com
Fri Jan 15 10:32:02 CET 2016
You might compute the effective charges with the phonon code (the Grimme
term does not affect them) and the phonon displacements with the
finite-displacement (or frozen-phonon) code that you can find in PHonon/FD/
On Thu, Jan 14, 2016 at 9:01 AM, liyincumt at gmail.com <liyincumt at gmail.com>
> Dear QE community,
> My pwscf calculate involves vdW correction item using "
> vdw_corr = 'grimme-d2'". The ph.x cannot implement any calculation where
> vdW-correction is present. But I need to calculate infrared spectrum of my
> crystal. Therefore, I am looking for a program to calculate infrared
> spectra based on berry phase method (as far as I know, it is also called
> finite displacement method) within Quantum espresso package. Does anybody
> know about it?
> 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, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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