[Wien] GGA and lanthanides

[Stefaan Cottenier]

> I would like to weaken Stefaan's statement.
>
> The importance of SO and LDA+U depends a lot on the properties you are
> looking for. In particular in Steffan's field of hyperfine interactions
> SO is probably mandatory, while for other properties it might be a fairly
> small effect.

It probably just depends on the precison one wants. SO will have quite some
effect on the orbital moment (*), which can be important also for regular
magnetic properties. But as all compounds meant in this question appear to
be Gd-compounds, the orbital moment is zero and this argument doesn't hold.

I agree that LDA+U is more important than SO, it will affect e.g. the
orbital moment much more than SO does. But again, this effect vanishes for
Gd.

(*) if one could obtain an orbital moment from a non-SO calculation,
probably not possible in wien2k.

Stefaan