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

[Peter Blaha]

WIEN2k can only handle collinear magnetism.

However, we have an unsupported (fairly old) version of wienncm, which 
can handle this. A a registered user you can get it on request (see 
unsupported software on our wien2k.at site).

It is a separate program, but works fairly analogous to wien2k. It comes 
with some description and examples, so that you should be able to 
operate it. However, since its author (R. Laskowski) is no longer in the 
field, it is unsupported and has not been updated for long time.

Regards

Am 12.02.2026 um 15:46 schrieb 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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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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