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


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 State Pseudopotential (SSSP) efficiency and accuracy libraries, tailored for high-throughput materials screening and high-precision materials modelling. As of today, the SSSP accuracy library is the most accurate open-source pseudopotential library available. This archive entry contains the database of calculations (phonons, cohesive energy, equation of state, band structure, pressure, etc.) together with the provenance of all data and calculations as stored by AiiDA.

DOI http://dx.doi.org/doi:10.24435/materialscloud:2018.0001/v1
Source https://archive.materialscloud.org/2018.0001/v1
Related Identifier https://www.materialscloud.org/discover/sssp
Related Identifier https://www.materialscloud.org/explore/sssp
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2018.0001/v1
Creator Mounet, Nicolas;Prandini, Gianluca;Marrazzo, Antimo;Marzari, Nicola;Castelli, Ivano E.
Publisher Materials Cloud
Publication Year 2018
Rights Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode;info:eu-repo/semantics/openAccess
OpenAccess true
Contact Materials Cloud
Language English
Resource Type Dataset
Discipline Engineering