[Wien] double degeneration in AFM configurations

[delamora]

Yes, "runafm" cannot be ran with SOC, so the calculation could slightly shift to a magnetic state, but if you put more strict conditions the magnetic moment should tend to cero


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De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de ?? <523001136 at qq.com>
Enviado: sábado, 7 de noviembre de 2015 06:58 a. m.
Para: wien
Asunto: [Wien] double degeneration in AFM configurations

Dear All,
I want to calculate a structure with perfect AFM configuration.
When I add spin-orbit coupling, I think, the band-structure should be double degenerate anywhere because of its perfect AFM configuration. But my calculation band-structure split at some place. Its total magnetic moment is not perfect zero but 0.01.
So, do you have some motheds to force the results to perfect AFM configuration? I read the UG and find AFM calculations, but runafm_lapw does not work with spin-orbit coupling.
Thank you very much!

Wang Di
Nanjing University
China

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