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

[Giuseppe Mattioli]

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>