[Pw_forum] Fermi Energy and DOS

[Mitul Mundra]

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
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