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