] de la part de Giuseppe
Mattioli [giuseppe.matti...@ism.cnr.it]
Envoyé : mardi 26 mai 2020 15:53
À : users@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
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, CLAUD
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 c
