[QE-users] Issue with ONCV pseudos and projwfc.x (lforcet=.true.)

[Paolo Giannozzi]

Reassuring maybe not, but consider that pseudopotentials for hybrid
functionals are ... typically nonexistent!

Paolo

On Mon, Jan 7, 2019 at 11:55 AM Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> small (?) --> reassuring... :-D
> G.
>
> Paolo Giannozzi <p.giannozzi at gmail.com> ha scritto:
>
> > Well, it's not that NLCC is not supported with hybrid functionals: the
> code
> > issues a warning and goes on computing, but this introduces a small (?)
> > inconsistency
> >
> > Paolo
> >
> > On Mon, Jan 7, 2019 at 11:40 AM Giuseppe Mattioli <
> > giuseppe.mattioli at ism.cnr.it> wrote:
> >
> >>
> >> Dear Chris
> >> Thank you for the update, but I must add a comment. I've seen that the
> >> abinit folder contains UPF pseudos (good) built with nonlinear core
> >> correction; this is also good if you perform GGA calculations, but it
> >> is not good at all in the case of EXX calculations, which, AFAIK, do
> >> not support NLCC. I'm going to test them to see if something has
> >> changed in the latest version...
> >> HTH
> >> Giuseppe
> >>
> >> Christoph Wolf <wolf.christoph at qns.science> ha scritto:
> >>
> >> > short comment: Don Hamann recommended me to use the newer input files
> >> from
> >> > abinit for QE pseudos as well as the SG15 inputs are not recommended
> for
> >> > the new oncvpsp versions
> >> >
> >> > https://github.com/pipidog/ONCVPSP
> >> >
> >> >
> >> > HTH!
> >> > Chris
> >> >
> >> > --
> >> > Postdoctoral Researcher
> >> > Center for Quantum Nanoscience, Institute for Basic Science
> >> > Ewha Womans University, Seoul, South Korea
> >>
> >>
> >>
> >> GIUSEPPE MATTIOLI
> >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> >> Via Salaria Km 29,300 - C.P. 10
> >> I-00015 - Monterotondo Scalo (RM)
> >> Mob (*preferred*) +39 373 7305625
> >> Tel + 39 06 90672342 - Fax +39 06 90672316
> >> E-mail: <giuseppe.mattioli at ism.cnr.it>
> >>
> >> _______________________________________________
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> >>
> >
> >
> > --
> > 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
>
>
>
> GIUSEPPE MATTIOLI
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
> _______________________________________________
> users mailing list
> users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
>


-- 
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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