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

We analyze a data set comprising 370 GW band structures of two-dimensional(2D)materials covering 14 different crystal structures and 52 chemical elements.The band structures contain a total of 61716 quasiparticle(QP)energies obtained from plane-wavebased one-shot G0W0@PBE calculations with full frequency integration.We investigate the distribution of key quantities,like the QP self-energy corrections and QP weights,and explore their dependence on chemical composition and magnetic state.The linear QP approximation is identified as a significant error source and we propose schemes for controlling and drastically reducing this error at low computational cost.We analyze the reliability of the 1/N basis set extrapolation and find that is well-founded with a narrow distribution of coefficients of determination(r^(2))peaked very close to 1.Finally,we explore the accuracy of the scissors operator approximation and conclude that its validity is very limited.Our work represents a step towards the development of automatized workflows for high-throughput G0W0 band structure calculations for solids.