[Wien] optical property

[M.Y.Wu]

Dear Prof. Blaha,
Thank you for your reply.
Yes, I really did as following,
runsp_lapw
save_lapw xx...
runsp_lapw -orb
continuing with the old density, NO  dstart !!!
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.

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.

Best regards,
Mengyue

At 08:54 AM 5/13/2004, you wrote:
> > I am studying on PrMnO3 system with wien2k. With  spin polarized
> > runsp_lapw, I got reasonable result. "reasonable" here means the spin
> > moment of Mn is reasonable. But with runsp_lapw -so or runsp_lapw -orb, it
> > is difficult to converge and even if it converges, the spin moment of Mn is
> > very low. Can someone tell me where i am wrong? Is it because the k-points
> > is not enough (I used only 18 k-ponits, Pnma space group,
> > NONEQUIV.ATOMS:  4 ) and how much should I use in the case like this?
> >
> > " I did runsp_lapw -so or runsp_lapw -orb after runsp_lapw converged"
> >
> > runsp_lapw result
>
>It is hard to say what you did wrong.
>When k-points are ok for runsp, they should also be ok for runsp -orb
>
>Did you really do:
>
>runsp_lapw
>save_lapw xx...
>runsp_lapw -orb            (continuing with the old density, NO  dstart !!!??)
>                             it is hard to believe that the moments disappear
>                             I suspect that you restarted with dstart ??
>
>PS: Why don't you use LDA+U for Pr 4f states ?
>
>
>
>                                       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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