Re: [Wien] GGA-PBE and YS-PBE0

2016-07-14 Thread Luis Ogando
t; Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users >> Subject: [Wien] GGA-PBE and YS-PBE0 >> >> >> Dear Wien2k community, >> >>I would like to know if it is reasonable to use YS-PB

Re: [Wien] GGA-PBE and YS-PBE0

2016-07-14 Thread tran
2016-07-14 13:27, Luis Ogando wrote: Date: Thu, 14 Jul 2016 13:27:38 From: Luis Ogando Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: [Wien] GGA-PBE and YS-PBE0 Dear Wien2k community,    I would like to know if it is reasonable to use YS-PBE0 (HSE

[Wien] GGA-PBE and YS-PBE0

2016-07-14 Thread Luis Ogando
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 fu