[Pw_forum] How to calculate born effective charges with phonon code when Grimme is present in pw.x?

[Paolo Giannozzi]

On Fri, Jan 15, 2016 at 3:52 PM, liyincumt at gmail.com <liyincumt at 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
>
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>


-- 
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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