Erratum: Band convergence and linearization error correction of all-electron calculations: The extreme case of zinc oxide [Phys. Rev. B10.1103/PhysRevB.83.081101 83, 081101(R) (2011)]
Christoph Friedrich, Mathias C. Müller, and Stefan Blügel
Band convergence of the quasiparticle band gap of ZnO employing a 444 -point set and calculated with (pluses) and without local orbitals (LOs) (crosses) for high-lying states. The solid lines show hyperbolical fits. We also indicate results with finer -point samplings (stars) calculated with LOs and 500 bands. The dashed lines show the hyperbolical fit shifted to align with these results. The fit asymptote for the 888 -point set at 2.83 eV (dotted line) is considered the best estimate for the all-electron one-shot band gap.Reuse & Permissions