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 <pbl...@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@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: > > http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien@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 >
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