[Wien] Unit of :ORBxx

[Chiung-Yuan Lin]

Dear Dr Novak,
  I did 1/ already. I can try 2/. But I don't understand the part
"LDA+U with large U" in 3/.
Instead of putting a large U by hand, shouldn't one determine U using the
"constraint LDA calculations"?

Thanks,
Chiung-Yuan

On 12/5/06, Pavel Novak <novakp at fzu.cz> wrote:
> Dear colleagues,
>
> here is the receipt to get desirable high orbital momentum:
>
> 1/ converge the LSDA calculation
>
> 2/ construct starting density matrix by hand, occupying fully all five
> majority spin states (put 1 on the diagonal) and ML=2 minority spin state.
> Leave remaining minority spin states empty.
>
> 3/ Run LDA+U +s-o calculation with reasonably large U (e.g. 0.7 Ry).
>
> The starting configuration will survive the selfconsistent procedure so
> that resulting orbital moment will be equal to 2.
>
> Regards
> Pavel Novak