[Wien] GGA-PBE and YS-PBE0

[tran at theochem.tuwien.ac.at]

Hi,

In general, mixing Hartree-Fock with a semilocal functional has
an effect on the volume. See Table III in
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118

Should you neglect this effect or not, depends on its importance
for the conclusions of your paper.

F. Tran

On Thursday 2016-07-14 13:27, Luis Ogando wrote:

>Date: Thu, 14 Jul 2016 13:27:38
>From: Luis Ogando <lcodacal at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] GGA-PBE and YS-PBE0
>
>Dear Wien2k community,
>
>   I would like to know if it is reasonable to use YS-PBE0 (HSE) hybrid functional in a structure optimized with GGA-PBE. In other words, I
>would like to know if the expected effect of the hybrid functional on the Energy x Volume curve given by the correspondent semilocal functional
>is a rigid shift in energy (roughly speaking).
>   Thank you for your attention.
>   All the best,
>                Luis
>
>
>
>