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by mgrs
Sat Apr 26, 2014 10:46 am
Forum: Many-body perturbation theory
Topic: GW calculation of band gaps
Replies: 1
Views: 3907

GW calculation of band gaps

Hello, I would like to compute the GW band gap for some semiconducting oxides. I started doing some convergence studies on nband, ecutsigx, ecuteps using a single k-point in Gamma for computing the KSS file and, subsequently, epsilon and sigma, as is done in the first lesson on GW in the Abinit tuto...