[Wien] how spin orbit interactions included in our wien2k code?

[Peter Blaha]

You cannot include RLOs in optical calculations (not supported).

Spin-orbit will be included anyway in the Hamiltonian when running 
lapwso. RLO are just a "basis set - enhancement".
It is usually important to enhance the basis set for semicore p-states 
with RLOs, but not the valence/conduction band states. And for optical 
properties the latter are of more or less only importance (except for 
high energies).

On 11/20/2014 02:56 PM, NARSIMHA RAO wrote:
> Dear Prof.Pr. Blaha, Dear Wien2k users
>
> I have few basic fallowing queries about the spin orbit interactions in
> wien2k.
>
> I am trying to understand about "How spin orbit interactions or coupling
> effects were taken in to account in wien2k  code for calculating the
> band structure and optical properties with RLO's taken into
> consideration?" .
> Please give some information about What exactly happens In case of
> optical properties calculation without inclusion of RLO's in wien2k?  I
> could not able to found  papers which discussed the clear methodology.
> Please explain and  suggest some important references which will explain
> the evolution of Hamiltonian after including the spin orbit interactions
> with RLO's.
>
> Thanking you in advance.
> --
> /With Warm Regards
>
> /
> /*Elaprolu.Narsimha Rao,*
> /
> /Research scholar,/
> /Advanced Centre of Research in High Energy Materials,
> /
> /University of Hyderabad,Andhra Pradesh,India,500046.
> /
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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