[Wien] optical property

[Peter Blaha]

> At beginning of the iterations, Mn moment is right and it jumps much later
> on and finally goes to nearly zero.

Unexpected!

> It is true the calculation gives a metallic state and I found a big f dos
> of Pr and d dos of Mn at Fermi level. From experiment, PrMnO3 should be
> pure insulator. How could I get to insulator state with Wien2k? I thought
> it might be due to I didn't use right spin state, spin-orbital interaction,
> or LDA+U, so I am trying all these. Are they useful to get right state? Or
> there are some other things I have to consider?

Mostlikely, spin-orbit is not so important. But the correct spin-state is.
Is it ferro- or antiferromagnetic ? You must do it for the proper
state.

                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------