[Wien] LSDA+U calculation

[tran at theochem.tuwien.ac.at]

It depends on the system. If the orbital polarization is supposed to be
large, then maybe you should turn on the spin-orbit coupling. The total
magnetic moment is composed of the spin and orbital components, and in
some cases the orbital component can be important.

On Fri, 26 Aug 2011, Yundi Quan wrote:

>  Hi,
> When using LSDA+U(AMF), do I have to turn on spin-orbit interaction? On page
> 87 of the last userguid, it says that it is necessary to use LDA+U in
> combination with the spin-obital coupling. In addition, when doing LDA+U
> calculation for a system with inversion symmetry, is it necessary to turn on
> complex calculation?
> 
> Yundi
>