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: [email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________________ De : users [[email protected]] de la part de Giuseppe Mattioli [[email protected]] Envoyé : mardi 26 mai 2020 15:53 À : [email protected] 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" <[email protected]>: > 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: <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
