[Wien] optical property

[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
> 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
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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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