[Wien] about the so and orb for magnetic case

[M.Y.Wu]

Dear Prof. Blaha,

Yes, that is exactly what I did.

Best Regards,

Mengyue



At 17:17 2004-4-29, 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
>
>Did you continue from a converged runsp_lapw  run with  runsp_lapw -orb ?
>And the moment inside Mn goes then really to zero ?
>
>
>
>
>                                       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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