Towards fully automated GW band structure calculations: What we can learn from 60.000 self-energy evaluations

Abstract We analyze a data set comprising 370 GW band structures of two-dimensional (2D) materials covering 14 different crystal and 52 chemical elements. The contain total 61716 quasiparticle (QP) energies obtained from plane-wave-based one-shot G 0 W @PBE calculations with full frequency integration. investigate the distribution key quantities, like QP self-energy corrections weights, explore their dependence on composition magnetic state. linear approximation is identified as significant error source we propose schemes for controlling drastically reducing this at low computational cost. reliability 1/ N basis extrapolation find that well-founded narrow coefficients determination ( r 2 ) peaked very close to 1. Finally, accuracy scissors operator conclude its validity limited. Our work represents step towards development automatized workflows high-throughput structure solids.