[Wien] question about high-lying states

[Peter Blaha]

You have to increase EMAX in case.in1 and run lapw1/2 again.

You can compare the DOS (and the integrated DOS in outputtup/dn) for
Mn d and p in the same Energy-region. This will give you a "qualitative" 
analysis, but not a quantitative one.

>     I want to know 4p unoccupied states' DOS of transition metal compounds such as MnO2 from DFT calculation. But I don't know how to set the energy window to see it in DOS. Can anyone give me some advice? By the way, as we know 3d-4p mixing will occur in noncentrosymmetric environment for 3d tansitional metal compounds, is it possible to quantitatively analysis 3d-4p mixing from wien?
>    Thanks.
> 
> 
> Sincerely yours,
> Zhou Ke jin

                                      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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