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/
Paolo On Thu, Jan 14, 2016 at 9:01 AM, [email protected] <[email protected]> wrote: > 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, > 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 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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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