[Pw_forum] Fermi Energy and DOS

[Paolo Giannozzi]

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