<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div data-marker="__QUOTED_TEXT__"><p>Dear users,</p>
<p><br>
</p>
<p>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<br>
</p>
<p>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:</p>
<p><i>Error in routine setup (1):</i><i><br>
</i><i> Noncolinear hybrid XC for USPP not implemented</i><br>
</p>
<p><br>
</p>
<p>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?)</p>
<p><br>
</p>
<p>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? <br>
</p>
<p>If it is of any help, the input file is attached<br>
</p>
<p><br>
</p>
<p>Thanks in advance</p>
<p>Julien<br>
</p><br></div></div></body></html>