[Pw_forum] VC-relax with HSE

Paolo Giannozzi p.giannozzi at gmail.com
Fri Feb 9 10:14:04 CET 2018

On Sat, Jan 20, 2018 at 11:10 AM, David Foster <davidfoster751 at yahoo.com>

>  1- Is it possible to use hybrid method (such as HSE) for VC-Relax
> calculation?

maybe, but it has never been tested. Currently there is a check that
disables vc-relax with hyvbrid functionals.

> 2- Which pseudopotential is suitable for HSE (I think PBE pseudo is good)?

the one done with the most similar GGA functional. PBE should be ok

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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