[Wien] Aligning magnetization direction along high symmetry crystallographic direction

[Nileema Sharma]

I am willing to calculate the free energy of the hexagonal system. I came
to know "free energy corresponds to the energy when the direction of
magnetization is along the high symmetry crystallographic direction" from
the literature. Correct me if I have misunderstood or taking the wrong
information. I was confused in which plane I should apply SOC to get the
free energy. Is this the correct way to get it?
Best regards.
Thank you!!
Nileema Sharma


On Wed, May 20, 2020 at 11:52 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> 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
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:
>
> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200520/bc9e5f64/attachment.html>