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

[Giuseppe Mattioli]

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
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E-mail: <giuseppe.mattioli at ism.cnr.it>