[Wien] about the so and orb for magnetic case

[Peter Blaha]

> 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
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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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