[Pw_forum] Fermi energy from scf calculation

[Paolo Giannozzi]

On Nov 23, 2011, at 23:45 , Tram Bui wrote:

> [...]  for the calculation with ibrav=0 (8 atoms listed, for a  
> 1x1x1 zinc blend structure),
> the Fermi energy is around 9.3 eV. While with the same "smearing"  
> and "degauss",
> but ibrav=2 (2 atoms listed, for a 1x1x1 zinc blend structure), the  
> Ef is ~10.4 eV.

assuming that the two structures are exactly the same, with  
equivalent k-points grid
etc: SiC is an insulator, so the position of the Fermi level is (in  
practise) ill-defined.
It can be anywhere inside 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