[Wien] Aligning magnetization direction along high symmetry crystallographic direction

[Xavier Rocquefelte]

And another comment. Applying the magnetization along a high symmetry 
direction does not mean that you will apply SOC in the direction for 
which the effect will be maximum... It is why, people study the 
magnetocrystalline anisotropy energy (MAE).

Best regards

Xavier

Le 20/05/2020 à 08:07, Peter Blaha a écrit :
> 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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