[Pw_forum] Best strategy to calculate band gap
Yury Vishnevskiy
YVVishnevsky at yandex.ru
Thu Dec 6 14:08:05 CET 2012
Dear QE developers and users,
I am calculating a metallic-like system with gaussian smearing and want
to estimate the band gap. Now I've faced the problem that my highest
formally occupied band is in fact not uniformly occupied. It is occupied
in its minimums on my plot but in the maximum (which is the formal place
of band gap) the occupation number is 0.0. What would be the most
scientifically grounded way to calculate the band gap in my case?
Sincerely,
Yura Vishnevskiy
Uni-Bielefeld, Germany
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