Fig. 1: ZnO QP gap as a function of the number of bands Npw.
From: Automated workflow for accurate high-throughput GW calculations using plane waves
The gaps are displayed for NC (\({E}_{g}^{NC}\)) and US-PAWs (\({E}_{g}^{US}\)), computed on the reduced nk ≡ 3 × 3 × 3 k-point mesh. For comparison, the curve associated to \({E}_{g}^{US}\) determined on dense Nk ≡ 6 × 6 × 6 k-meshes is also shown. The corresponding cutoff energies, as defined by the full basis-set constraint, are shown on the upper axis. We note that the final extrapolation protocol employs three G0W0 data points (with bands in the range 1000–1400), and the complete range is displayed for reference.
