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

DOI

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.

Identifier
DOI https://doi.org/10.24435/materialscloud:2018.0001/v1
Related Identifier https://arxiv.org/abs/1806.05609
Related Identifier https://www.materialscloud.org/discover/sssp
Related Identifier https://www.materialscloud.org/explore/sssp
Related Identifier https://renkulab.io/projects/new?data=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
Related Identifier https://renkulab.io/projects/new?data=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
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:td-91
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:20
Provenance
Creator Prandini, Gianluca; Marrazzo, Antimo; Castelli, Ivano E.; Mounet, Nicolas; Marzari, Nicola
Publisher Materials Cloud
Contributor Prandini, Gianluca; Marzari, Nicola
Publication Year 2018
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; application/octet-stream; application/x-tar; text/plain; text/markdown
Discipline Materials Science and Engineering