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 <lcoda...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@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
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