Gianluca Prandini^1*, Antimo Marrazzo¹, Ivano E. Castelli^1,2, Nicolas Mounet¹, Nicola Marzari^1*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Department of Energy Conversion and Storage, Technical University of Denmark, Fysikvej 309, 2800 Kgs Lyngby, Denmark

* Corresponding authors emails: gianluca.prandini@epfl.ch, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:2018.0001/v2 [version v2]

Publication date: Jul 23, 2018

How to cite this record

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Nicola Marzari, A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency (Version 1.0, data download), Materials Cloud Archive 2018.0001/v2 (2018), doi: 10.24435/materialscloud:2018.0001/v2.

Description

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 precision libraries, tailored for high-throughput materials screening and high-precision materials modelling. As of today, the SSSP precision 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.

Materials Cloud sections using this data

Files

File name	Size	Description
SSSP_efficiency_pseudos.tar.gz MD5md5:1da1bb30941c8d73bca9d11df3980e2a	34.4 MiB	Standard Solid State Pseudopotentials Efficiency for high-throughput materials screening v1.0.
SSSP_precision_pseudos.tar.gz MD5md5:4dbe47a76eb0425c0993107f55fc360f	35.0 MiB	Standard Solid State Pseudopotentials Precision for high-throughput materials screening v1.0.
sssp_efficiency.json MD5md5:91203e081ae813a323b5d365bcb8cae9	15.5 KiB	Standard Solid State Pseudopotentials Efficiency cutoffs file (and additional metadata, like MD5 of the pseudopotential files).
sssp_precision.json MD5md5:919ab3af696b8564f3a525ec490960a2	15.5 KiB	Standard Solid State Pseudopotentials Precision cutoffs file (and additional metadata, like MD5 of the pseudopotential files).
SSSP_efficiency_pseudos.aiida MD5md5:09108d173e274ab26240a91fdb009747	34.4 MiB	Standard Solid State Pseudopotentials Efficiency for high-throughput materials screening v1.0 (AiiDA export file).
SSSP_precision_pseudos.aiida MD5md5:f47352d7d44b29f900b9d7d94e3c916d	35.0 MiB	Standard Solid State Pseudopotentials Precision for high-throughput materials screening v1.0 (AiiDA export file).
sssp_plots.tar.gz MD5md5:faf65d10211ebc4110135c1faac36b02	164.9 MiB	Table with SSSP wavefunction cutoffs and duals. All the convergence plots, equations of state, eta function chessboards and band structures.
sssp.tar MD5md5:69c29c70e0a0336393680ef0fc3f4bac	1.9 GiB	Archive of AiiDA export files containing the full database and its provenance (except band structure calculations).
sssp_bands.tar MD5md5:f4b6d27bcd734f2e3ca943fbda1c0419	10.3 GiB	Archive of AiiDA export files containing the band structure calculations.
LICENSE.txt MD5md5:c0f9df05fb4cd4921f4caa25606815ef	3.6 KiB	Information on the licensing of the pseudopotential files distributed with this entry.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

SSSP pseudopotentials database high-throughput library standard DFT calculations vibrational properties phonons electronic properties electronic bands cohesive energy chessboards elemental solids verification precision efficiency MARVEL