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

[Ghosh SUDDHASATTWA]

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? 

 

Thanks for any answers

 

SUDDHASATTWA GHOSH 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100105/e8acf49b/attachment.htm>