Dear José Xavier,
Hi.
Smearing for the occupations is used when the levels near HOMO are so close
(commonly in metals near Fermi level) that in consecutive iterations they
may exchange positions and lead to nonconvergence. For semiconductors with
3-5 eV gap I think it won't help.
Bests
Dear all,
I'm new in QE. The group that I'm working with usually calculates the
properties of biologically relevant molecules, like amino acids, hormones,
neurotransmitters, and drugs, and I would like to introduce the QE code to the
group. Their previous papers have shown that the bandgap of
