Dear Sergei,
the simplest way to include relativistic effects is ZORA. I'm working
on it because it requires minor changes to the code. This is different
from Pauli-SOC with spinor wavefunctions, but results are close.
You can use full symmetry and ibrav/=0 except for hexagonal/trigonal
crystal. In that case better to use ibrav=0 and do not set a or b
lattice vector parallel to the cartesian axis.
Best wishes,
Davide
On 5/20/21 9:13 PM, Sergei Butorin wrote:
I wonder if someone can answer a couple of questions related to QE-GIPAW:
-Have any of methods discussed at QE-developer workshops to take into account
SOC been ever implemented in QE-GIPAW?
-Is it always better to use ibrav=0 and nosym=.true. rather than to try to
specify symmetry in terms of ibrav?
Best regards,
Dr. Sergei Butorin
Uppsala University
Sweden
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