[QE-users] Fermi energy for DOS calculation

Lorenzo Paulatto paulatz at gmail.com
Wed Apr 18 08:24:06 CEST 2018

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

More information about the users mailing list