I think nobody really understands your question.
Obviously for a hexagonal system the c-axis is a very high symmetry
direction. This corresponds to 0 0 1
Of course, the a (or b) direction is also a special direction, but it
will break hexagonal symmetry as the a and b directions will no longer
be equivalent. So when you choose 1 0 0, in many cases the symmetry will
be automatically reduced by symmetso.
Am 20.05.2020 um 05:30 schrieb Nileema Sharma:
Dear WIEN2k users and developers!!
I am working on a hexagonal system, I would like to know in which
direction(s) should I apply SOC so that it would represent high symmetry
crystallographic direction, for the calculation of the energy in that
particular direction?
Best regards.
Thank you!!
Nileema Sharma
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