[Wien] [Wien2k Users] [Wien2k] Clarification on spin orbit coupling

[Peter Blaha]

Please, print out the usersguide as well as S.Cotteniers
"DFT and the Family of (L)APW-methods: a step-by-step introduction" (www.wien2k.at),
take it home and read it carefully every day when you go to bed.
(It may even help to put it below your pillow ...)

Forces  are not implemented with SO, thus you cannot minimize internal
coordinates in presence of spin-orbit coupling.

I did not know that Zr is a "f-system" ?? In any case, it is not that heavy
and most properties will show only a small effect due to SO.

In "theory" it is always easy to calculate ANY desired structure. You can
then compare total energies,....

> Dear Wien2k users,
> 
> Is spin orbit coupling a must for f-systems?
> 
> Does minimization of internal coordinates strongly depend on spin orbit 
> coupling or it would give more or less the same results.
> 
> I ask this question from the perspective of f-systems.
> 
> I am currently working on alpha- zirconium with some 935 k-points but 
> without spin orbit coupling.
> 
> Does volume optimization depend on Spin orbit?
> 
>  
> 
> My second question is that how metastable states are handled in Wien2k? 
> For example omega-zirconium?

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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