[Wien] Unit of :ORBxx

[Chiung-Yuan Lin]

I also think this is the case. As a little test, I try to calculate :ORB
of a free Fe atom by constructing a fcc Fe with a lattice constant of 8A
(3 times the real fcc Fe bulk). I turn on the orbital potential first, and then
add spin-orbit. Both OP and SO have their M's pointing in (0 0 1). Then
I get :ORB to be 0.2. How do I relate this number to the fact that a free Fe
atom has L=2? I thought I would have obtained :ORB very close to 2, though.

Thanks,
Chiung-Yuan

On 12/4/06, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be> wrote:
>
> :ORB (and the corresponding lines in case.scfdmup with '1 3') have the
> same units as :MMIxxx.
>
> Stefaan