On Fri, Jan 15, 2016 at 3:52 PM, liyinc...@gmail.com <liyinc...@gmail.com> wrote:
> If I want to calculate Born effective charge, should I first extract the > optimized structure calculated by DFT-D? Then just make a scf calculation > about it without vdW correction term, finally run ph.x based on this scf > output? > yes, this should work Paolo > > Thank you very much for your help! > > 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 > Pw_forum@pwscf.org > 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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