Remember that: you may have a gaussian broadening; you may have computed your Fermi energy with a much corser grid than for DOS. Discrepancies between Kohn-Sham eigenvalues and DOS are invariably found to be nonexistent at a closer look
P. On Wed, 2014-06-25 at 13:55 +0530, Mitul Mundra wrote: > Dear QE users, > > > I am working on a Si-Li system. I performed scf and nscf calculations > and the fermi energy as mentioned in the output file of the scf > calculation came out to be around 7.3 eV. I used dos.x to get the > Density of states for my system. The DOS plot is attached with this > mail. In the plot, the band gap is from around 6.5 eV to 6.8 eV and > the energy 7.3 eV (Fermi energy from scf output file) appears to be in > conduction band. Shouldn't the fermi energy lie just at the boundary > of the valence band with its DOS value close to 0? > > > Thanks > Mitul Mundra > Final Year Dual Degree Student > Department of Chemical Engineering > IIT Kanpur > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
