A Standard Solid State Pseudopotentials (SSSP) library optimized for accuracy and efficiency (Version 1.0, data download)

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet & Nicola Marzari
Despite the enormous success and popularity of density functional theory, systematic verification and validation studies are still very limited both in number and scope. Here, we propose a universal standard protocol to verify 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 two optimal pseudopotential sets, namely the Standard Solid...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.