On 04/18/2018 08:21 AM, Yogesh Kumar wrote:
I have given scf, nscf and dos input file
in attachement along with DOS plot and fermi energy. Are my Pseudo
Potentials compatible?
Dear Yogesh, it does not really matter. Your system has a gap, and your
Fermi energy is in the gap (do you really need to use a smearing?). You
can put the Fermi energy it in the middle of the gap, or on the highest
occupied orbital, as long as your choice is consistent it does not
really matter.
kind regards
--
Lorenzo Paulatto - Paris
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