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...
1 citation reported since publication in 2018.
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.