[Wien] calculating DOS - EMAX reduced?

[Peter Blaha]

> I'm trying to calculate the DOS of metallic copper - just as an example of the
> DOS of a metallic conductor having no band gap directly above E-Fermi.
> Everything runs fine, however when having a look at case.outputt I find:
>
>  BAND LIMITS OF BAND  9 ARE   0.28714   0.83855
>   EMAX reduced due to lower HIGHEST BAND-minimum
>  EMIN, DE, EMAX              :   0.00000   0.00200   0.28714
>
> E-Fermi is calculated to 0.452 Ry and is listed as such in case.outputt, but
> the DOS-values are only calculated up to 0.28714 Ry.
>
> How do I plot the region around E-Fermi?

WIEN plots the DOS only for "full" bands. When you have steep bands (like in
Cu), you do not have enough eigenvalues for some k-points within your
defined E-range. Increase  EMAX in case.in1 from 1.5 to a larger value.
Then rerun lapw1, lapw2 -qtl, tetra.

                                      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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