[wien] fermi energy problem

[Peter Blaha]

> I use wien2k to calculate aluminium. When I checked the fermi level, I found
> there are several k points with six enegy levels below the fermi enegy. As I
> known, including semicore 2p, there should be five enegy levels, three 2p
> shells, one 3s shell and sometimes one 3p shell. Please help me find what
> happened there.

There is (most likely) nothing wrong with your calculation. fcc Al has in 
some parts of the BZ "6" occupied bands. Compare with published data !



                                      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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