High throughput GW

Abstract

High-thoughput calculations at the DFT level already require sophisticated scripts for job generation, execution, error handling and date processing. At the level of many-body perturbation theory the demands become even more stringent. Basically a 'one parameter set fits all' approach does not work anymore and individual converged parameter-sets and computational settings need to be determined. We present the approaches developed to tackle this problem for GW calculations with the Pymatgen/Abipy framework. We discuss our approach of automatic convergence testing, dynamical test grid extension and data analysis. As a first application we calculate the quasiparticle spectrum of 100+ solids. This ensemble size allows for the statistically relevant extraction of correlations between converged input parameters and observables from the KS spectrum