2018/06/30 by Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli +2 · 2 citations
Physics and Astronomy · #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.1038/s41524-018-0127-2
published as npj Computational Materials 4, 72 (2018)
arxiv created 2018/12/07 · arxiv updated 2018/12/10
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.