[Wien] double degeneration in AFM configurations

膏药 523001136 at qq.com
Sat Nov 7 13:58:00 CET 2015


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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