[Pw_forum] bamd structure of FeS2

[Paolo Giannozzi]

On Jul 6, 2012, at 8:03 , Abolore Musari wrote:

> I would like to ask if it is possible for some band from valence
> band to cross fermi level for a semiconductor material

if a band crosses the Fermi energy, it is not a semiconductor,
by definition.

> is there any explanation for this.


there is a gap in your band strcture. Tthe Fermi energy is not where
you placed it but 1eV or so above, somewhere in the gap

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222