[Wien] Possibility of Noncollinear AFM Calculations in WIEN2k (Mn3X: X = Sn, Ge, Ga)

[VIVEK PANDEY]

Dear WIEN2k Users and Developers,

I hope you are doing well.

I am interested in performing DFT calculations for the noncollinear
antiferromagnets Mn₃X (X = Sn, Ge, Ga), similar to the work reported in:

Guang-Yu Guo and Tzu-Cheng Wang, Phys. Rev. B 96, 224415 (2017).
<https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.224415>

In that study, the authors investigated coplanar 120° triangular
noncollinear magnetic configurations (type A and type B) using fully
relativistic calculations using VASP.

However, in the WIEN2k lecture notes on magnetism
<http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/magnetism.pdf>
(2013, p. 49), it is mentioned that WIEN2k only handles nonmagnetic and
collinear magnetic cases. Therefore, I would like to clarify the following:

1. Is it currently possible in WIEN2k to perform noncollinear
antiferromagnetic calculations (including spin–orbit coupling) for systems
such as Mn₃X?
2. If yes, how should one define the local spin directions for different Mn
sites?
3. Are there example input files or references describing such calculations
in WIEN2k?

I would greatly appreciate any guidance on how to properly set up such
noncollinear AFM calculations within WIEN2k.

Thank you very much for your time and assistance.

With best regards,
Vivek Pandey
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