[QE-users] Fermi energy for DOS calculation

[Lorenzo Paulatto]

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