[Wien] Aligning magnetization direction along high symmetry crystallographic direction

[Peter Blaha]

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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