[QE-users] Optical branches are not continuous at gamma point in phonon dispersion

Paolo Giannozzi p.giannozzi at gmail.com
Sun Nov 18 11:50:27 CET 2018

On Mon, Nov 12, 2018 at 2:01 PM Changpeng Lin <cplin.phys at gmail.com> wrote

More interestingly, I recently [...] determine the dielectric tensor and
> Born effective charges by DFPT at gamma point only in ph.x. I found that
> there was no LO-TO splitting at gamma point from the output of dynmat.x.

you must specify a direction for the wave-vector. It is explained in the

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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