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.
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: [email protected]
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
_______________________________________________
Wien mailing list
[email protected]
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/[email protected]/index.html
