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_barb...@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.matti...@ism.cnr.it>
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