AW: [Wien] Fermi Energy??

[Gerhard Fecher]

Thanks Peter,
that is great, I had already Students that had strange ideas about their materials when they found the Fermi energy set at the bottom of the CB.

I didn't calculate for semiconductors for a while, so I did not check for that new fature.

Ciao
Gerhard


-----Ursprüngliche Nachricht-----
Von: wien-bounces at zeus.theochem.tuwien.ac.at im Auftrag von Peter Blaha
Gesendet: Do 23.03.2006 08:36
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Fermi Energy??
 
> However, it may appear that the integration is not perfect, and you see the 
> Fermi energy at the bottom of the conduction band and not, as expected 
> correctly, at the top of the valence bands.

The latest version has a check for an insulator and will put EF always at 
the top of the valence band. So the above statement is no longer true (for 
TETRA switch).

                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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