[Wien] optical property

[M.Y.Wu]

Dear Prof. Blaha,

Thank you very much for your suggestion. It's really helpful.

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

Best regards,
Mengyue


  At 10:56 AM 5/13/2004, you wrote:
> > Yes, I really did as following,
> > runsp_lapw
> > save_lapw xx...
> > runsp_lapw -orb
> > continuing with the old density, NO  dstart !!!
>
>What about the Mn moment right at the beginning when you start after
>save_lapw. At least in the first iterations it should be large ?
>
>If you think you made everything correct, test it with a very small U,J
>Then the LDA+U effect should go to zero, i.e. you should come back to the
>runsp solution.
>
> > What I am curious is that the ENE changes a lot. Does it mean it goes to
> > another local minimum position which is non-magnetic state? Or there should
> > be a big energy difference while I choose -orb option.
>
>Yes, there should be a big energy difference. It is another functional, and
>you cannot compare energies of a GGA and LDA+U run.
>
>
> > I really don't know if it is necessary to use LDA+U for Pr 4f state. That
> > is my question too. Should I use it? I found in literature they only
> > mentioned LDA+U for Mn for this kind of materials.
>
>Rare earth 4f states always give problem (except for half filling), since the
>4f states are pinned at EF, make everything metallic and give difficulty
>in convergence.
>                                       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/
>--------------------------------------------------------------------------
>
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