[Wien] Pb with EF level in semi-conductors

[Florent Boucher]

Dear Benali,
it happens some times with the tetrahedron method and insulators. I 
don't now exactly the reason (may be a small problem of accuracy with 
the integration on the semi-core states) but one easy way to avoid it is 
to switch from the tetrahedron method (in lapw2) to a gaussian smearing 
(with a small searing) or a root sampling. It should give you in this 
way the correct value for the Ef. However, you will see, if you try a 
new SCF that the density was already converge.
Regards
Florent
Benali Ben a écrit :
> Dear Users, 
>
> I am writing you this email because I have a real pb with
> semi-conductors. When I  calculate the Band structure,I find the Fermi Level
> in the minimum of the Conduction band. In fact I have 
> checked "band-ranges" in case.scf(2) and put EF in
> case.insp at the top of the valence bands. 
>
> How I can deal with this pb ?. 
>
> Thank you for helping me.
>
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| Florent BOUCHER                    |                                    |
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