[Pw_forum] Fermi energy from scf calculation
giannozz at democritos.it
Thu Nov 24 08:15:37 CET 2011
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
It can be anywhere inside the gap.
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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