[Wien] Questions about spin-orbit coupling

Ruoshi Jiang ruoshijiang at sjtu.edu.cn
Mon May 23 07:38:46 CEST 2022


Dear Wien2k users,

Is there any detailed introduction of the spin-orbit coupling calculation? 

I have a couple of questions, for example:
1.What’s the context of this case.normso, is it the density in the spherical sphere?

2.How does the density of full BZ calculated from B type symmetry operations on irre k points in lapw2 procedure since B type invert the spin dn to spin up? It seems the input files of “lapw2 -up -so” only use the up information, without dn information.
 
3.If one use the scaler relativistic in the sphere and non-relativistic in interstitial, will the radius function at the transition radius Rc be discontinuous?

Looking forward to your reply.

Best wishes,
Rossie.



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