[Wien] Aligning magnetization direction along high symmetry crystallographic direction

[Gavin Abo]

If your referring to themagnetocrystalline anisotropy (MCA) energy 
equation 2.77 on page 20 in:

https://www.ifw-dresden.de/userfiles/groups/itf_folder/Theses/carsten_neise_phd.pdf

I remember that there was this post on MAE:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09408.html

On 5/20/2020 12:21 AM, Xavier Rocquefelte wrote:
> 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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