[Wien] [Wien2k Users] Spin orbit coupling of Atom with many nonequivalent positions

[Stefaan Cottenier]

Do this thought experiment: take a structure with, say, 5 different 
inequivalent positions for the same element, and then do something 
unphysical: replace on one of the positions only the element by the next 
element in the periodic table. Would that really matter? Well...

Or do the following computer experiment: calculate hypothetical bcc-U 
with and without spin-orbit coupling, and see what the difference on the 
total energy is (this would also be a way to explore the effect of Emax 
on spin-orbit coupling -- cfr. one of your previous posts).

Stefaan

> Consider an atom A (heavy element) with let us say, 5 different non 
> equivalent atoms in the crystal lattice.
> 
> During the spin orbit coupling initialization, we have to modify the 
> case.inso file.
> 
> In case we incorporate only 4 atoms for so coupling and leave one of the 
> nonequivalent position, will it really matter in the SCF cycle for the 
> calculation of ENE?