[Wien] Fermi Energy??

[Gerhard H Fecher]

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.

In any case you have to check carefully the band structure, to see if you have 
the Fermi energy crossing bands or not.

What do you mean with the energy of the gap, the gap has no energy but the 
states have one ?
I think you mean the width of the gap, but why should it be underestimated by 
Wien2k ? Is that some rumour or real knowledge, in the first case you should 
carefully read the literature when LSDA or GGA give correct gaps and in what 
cases they may give too small width of the gap.

Ciao
Gerhard

PS: There are other rumours were LDA, GGA and other things are muddled up, but 
one should not believe everything.
In my calculations NaCl became ionic contrary to the rumours and if not 
counting peas. 

Am Mittwoch, 22. März 2006 11:13 schrieb Torsten Andersen:
> Dear Ben,
> 
> you will have to count... the Fermi energy is the energy up to which all 
> states are occupied. So the mathematical "formula" is to count the 
> occupied states.
> 
> There is no direct relation to the "gap" energy.
> 
> Best regards,
> Torsten Andersen.
> 
> Benali Ben wrote:
> > *Dear users,
> > 
> > *Fermi  Energy  calculated by the wien2k, depends on the value of the 
> > energy of gap, since in wien2k package the energy of gap is 
underestimeted.
> > the Fermi energy is it also underestimeted ?.
> >  I seek the mathematical equation of the energy of Fermi which is 
> > programmed in the wien2k
> > 
> > Best Regard,
> > 
> > ben
> > 
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> -- 
> Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
> AG Hübner, Department of Physics, Kaiserslautern University
> http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
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