[QE-users] Fermi energy for DOS calculation

Yogesh Kumar kumaryogesh00 at gmail.com
Wed Apr 18 08:21:33 CEST 2018

Dear quantum espresso users,

     I am calculating density of states (DOS) for LaPO4. I am facing the
problem with Fermi energy. Which Fermi energy should I use for plotting
DOS, scf one or the nscf one as the Fermi energy of scf and nscf
calculation are different and Fermi energy of nscf calculation are changing
with k points. The scf calculations are well converged and for nscf
calculation I have used different k values (see attached file). In
attachment I have used Fermi energy = 7.17 eV (which matches for k = 10 and
12 of nscf calculation). I have given scf, nscf and dos input file in
attachement along with DOS plot and fermi energy. Are my Pseudo Potentials

Thanks and Regards
Yogesh Kumar
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