[Wien] spin-obital coupling (LSDA+SO)

[Stefaan Cottenier]

>Should I select the Bi and Ni atom for the SO-calculation in my case for 
>BiNiO3 since the Bi have 6p orbital and I am interested in the orbital 
>properties of Ni ?
>  
>
Yes, Bi because it is heavy, Ni because you want its orbital properties.
Add O as well if computational time allows it, the only reason for the
possibility to drop spin-orbit coupling on some (light) atoms is to gain
some time. A fully consistent calculation with the same treatment
everywhere in the cell is cleaner.

Stefaan


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