[Wien] Questions about SOC

[Peter Blaha]

> I have a couple of questions about the spin-orbit coupling, for example:
> 
> 1.What’s the context of this case.normso, is  the context about density 
> in the spherical sphere? I can’t find the introduction of this file in 
> the manual.

An SO eigenstate is a mixture of spin-uo and dn. The normso files 
contain the information of what is the spin-up and dn fraction.
Or in other words:
integral(psi * psi) = 1 = normsoup + normsodn


> 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.

Obviously with spin-orbit, lapw2 -up -so  has the information on both 
spins, but it will project out only the spin-up part.


> 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?

Matching is done only via the large component. However, the small 
component at RMT is practically zero.
You can also "guess" why SO is not applied in the interstital. SO is 
proportional to   d V / d r; and obviously, the potential gradient is 
very small in the interstital.

> 
> Is there any detailed introduction of the spin-orbit coupling calculation?
Good old papers by Harmon and Koelling, McDonalds. I think they are 
cited in the UG.


> 
> Looking forward to your reply.
> 
> Best wishes,
> 
> Rossie.
> 
> 
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-- 
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
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