[Wien] Aligning magnetization direction along high symmetry crystallographic direction

[Nileema Sharma]

Is it possible to calculate free energy in WIEN2k or we need additional
calculations such as DFT+EDMFT or using PhonoPy(QE)?
Best regards.
Thank you!!
Nileema Sharma


On Wed, May 20, 2020 at 12:06 PM Xavier Rocquefelte <
xavier.rocquefelte at univ-rennes1.fr> 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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