[QE-users] pseudopotential for spin-orbit calculation with hybrid functional

[BARRETEAU Cyrille]

Hi Julien

You can also try pseudo-dojo NC potentials (link on QE website). You will find most elements with and without SOC.
It works pretty well (at least for the cases we have studied..)

Cyrille
========================
Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~~~~~
+33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
email:     cyrille.barreteau at cea.fr
Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
========================

________________________________________
De : users [users-bounces at lists.quantum-espresso.org] de la part de Giuseppe Mattioli [giuseppe.mattioli at ism.cnr.it]
Envoyé : mardi 26 mai 2020 15:53
À : users at lists.quantum-espresso.org
Objet : Re: [QE-users] pseudopotential for spin-orbit calculation with hybrid functional

Dear Julien
Follow the links you find in this page

https://www.quantum-espresso.org/pseudopotentials

you should find something suitable for your purpose. I suppose that
the norm conserving, fully relativistic ONCV pseudopotentials might
fit your need.

HTH
Giuseppe

Quoting "JULIEN, CLAUDE, PIERRE BARBAUD" <julien_barbaud at sjtu.edu.cn>:

> Dear users,
>
>
>
>
> I am currently trying to run a calculation taking spin-orbit
> coupling (SOC) into account, using a hybrid functional (PBE0) for a
> more accurate determination of the band gap of my material (FAPbI3).
> I am running QE 6.4
>
>
> Trying with SOC alone, no issue. However, when I try to combine it
> with PBE0, I realize that the combination of both doesn't work for a
> USPP potential as the scf run crashes before even starting with the
> following error message:
>
> Error in routine setup (1):
> Noncolinear hybrid XC for USPP not implemented
>
>
>
>
>
> I would use another kind of pseudopotential, but the only PPs
> proposed on the QE website for atoms such as I or Pb ar either
> *rrkjus* (which is of USPP type) or *kjpaw* (and I read in
> EXX_example that PAW PPs are not supported for hybrid calculations).
> Anyway, if tried to run with both kinds, and I actually get the same
> error message as above regardless (because they are actually both
> USPPs?)
>
>
>
>
> Knowing this, what (fully relativisitic) PP should I choose to run a
> calculation with SOC+PBE0? Does it mean that QE effectively does not
> support SOC+hybrid functional for atoms such as Pb or I, for which I
> can only find USPP/PAW pseudopotetials?
>
>
> If it is of any help, the input file is attached
>
>
>
>
>
> Thanks in advance
>
> Julien



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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