Re: [Wien] Aligning magnetization direction along high symmetry crystallographic direction

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.rocquefe...@univ-rennes1.fr> wrote: > And another comment. Applying t

Re: [Wien] Aligning magnetization direction along high symmetry crystallographic direction

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, Pe

Re: [Wien] Aligning magnetization direction along high symmetry crystallographic direction

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

Re: [Wien] Aligning magnetization direction along high symmetry crystallographic direction

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 long

Re: [Wien] Aligning magnetization direction along high symmetry crystallographic direction

If your referring to directions towards critical points like the "A - Center of a hexagonal face" at: https://en.wikipedia.org/wiki/Brillouin_zone#Critical_points The following two links might also be of interest to you: http://lampx.tugraz.at/~hadley/ss1/bzones/hexagonal.php https://www.cryst

Re: [Wien] Aligning magnetization direction along high symmetry crystallographic direction

I suggest that you read about what hexagonal symmetry is, e.g. https://en.m.wikipedia.org/wiki/Hexagonal_crystal_family. You will then be able to work out for yourself the answer to your question. --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody els

[Wien] Aligning magnetization direction along high symmetry crystallographic direction

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

[Wien] Fwd: Re: Error in running spin-orbit coupling

Weitergeleitete Nachricht Betreff: Re: Error in running spin-orbit coupling Datum: Tue, 19 May 2020 09:21:11 +0200 Von: Peter Blaha An: A Mailing list for WIEN2k users The error is obviously in case.inso: The magnetization direction cannot be 0 0 0. This does not specify