Despite the enormous success and popularity of density-functional theory, systematic verification and validation studies are still limited in number and scope. Here, we propose a protocol to test publicly available pseudopotential libraries, based on several independent criteria including verification against all-electron equations of state and plane-wave convergence tests for phonon frequencies, band structure, cohesive energy and pressure. Adopting these criteria we obtain curated pseudopotential libraries (named SSSP or standard solid-state pseudopotential libraries), that we target for high-throughput materials screening ("SSSP efficiency") and high-precision materials modelling ("SSSP precision"). This latter scores highest among open-source pseudopotential libraries available in the Δ-factor test of equations of states of elemental solids.
@article{arxiv.1806.05609,
title = {Precision and efficiency in solid-state pseudopotential calculations},
author = {Gianluca Prandini and Antimo Marrazzo and Ivano E. Castelli and Nicolas Mounet and Nicola Marzari},
journal= {arXiv preprint arXiv:1806.05609},
year = {2018}
}