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/v4 [version v4]

Publication date: Apr 30, 2020

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, Materials Cloud Archive 2018.0001/v4 (2020), https://doi.org/10.24435/materialscloud:2018.0001/v4

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. *** UPDATE April 2020 *** The zipped tarball archives and AiiDA export files had inconsistent internal formats and naming conventions, which made it difficult to work with them programmatically. In this update, the files are standardized according to the conventions that are detailed in the README.md file. Note that the actual content of pseudo potential files and the JSON metadata files has **not** changed, with the exception that the keys "cutoff" and "dual" in the JSON files have been replaced with "cutoff_wfc" and "cutoff_rho". Here the value of "cutoff_wfc" is equal to the old "cutoff", and "cutoff_rho" is equal to the product of the old "cutoff" and "dual". Besides that, the update concerns merely the renaming of certain files and the restructuring of archive formats.

Materials Cloud sections using this data

Files

File name	Size	Description
sssp_plots.tar.gz MD5md5:3c531dcb0245d53db9c65436c2e24281	165.1 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.
README.md MD5md5:5e75f85896b6f635d43f1bc368c2f7c5	2.1 KiB	Document detailing the rules related to file name and file structure conventions.
SSSP_1.0_PBE_efficiency.aiida MD5md5:5abe0dc4ef87065bbf3a0ea55de7835e Open this AiiDA archive on renkulab.io (https://renkulab.io/)	34.3 MiB	Standard Solid State Pseudopotentials 1.0 PBE efficiency: AiiDA export archive.
SSSP_1.0_PBE_efficiency.json MD5md5:685c4e04def7259eaabb385e94fa8d6b	17.5 KiB	Standard Solid State Pseudopotentials 1.0 PBE efficiency: JSON file containing pseudo potential metadata.
SSSP_1.0_PBE_efficiency.tar.gz MD5md5:0fc1ac970ab91c2b58aedccd3adb9699	34.4 MiB	Standard Solid State Pseudopotentials 1.0 PBE efficiency: gzipped tarball archive containing the pseudo potential files.
SSSP_1.0_PBE_precision.aiida MD5md5:121442338b807cfd7ccec5a98d5d51a7 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	34.9 MiB	Standard Solid State Pseudopotentials 1.0 PBE precision: AiiDA export archive.
SSSP_1.0_PBE_precision.json MD5md5:186eaedb52cff3fc7f619b2cc2cebbfe	17.5 KiB	Standard Solid State Pseudopotentials 1.0 PBE precision: JSON file containing pseudo potential metadata.
SSSP_1.0_PBE_precision.tar.gz MD5md5:bf8df1e60e04e6a6cb8e1934a93009e6	35.0 MiB	Standard Solid State Pseudopotentials 1.0 PBE precision: gzipped tarball archive containing the pseudo potential files.
SSSP_1.1_PBE_efficiency.aiida MD5md5:fd8e8395cc3af7dd8409daaad4381c64 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	36.0 MiB	Standard Solid State Pseudopotentials 1.1 PBE efficiency: AiiDA export archive.
SSSP_1.1_PBE_efficiency.json MD5md5:0d5d6c2c840383c7c4fc3a99b5dc3001	17.6 KiB	Standard Solid State Pseudopotentials 1.1 PBE efficiency: JSON file containing pseudo potential metadata.
SSSP_1.1_PBE_efficiency.tar.gz MD5md5:4803ce9fd1d84c777f87173cd4a2de33	36.1 MiB	Standard Solid State Pseudopotentials 1.1 PBE efficiency: gzipped tarball archive containing the pseudo potential files.
SSSP_1.1_PBE_precision.aiida MD5md5:41dce262f39af078dcfd4023f648f018 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	36.7 MiB	Standard Solid State Pseudopotentials 1.1 PBE precision: AiiDA export archive.
SSSP_1.1_PBE_precision.json MD5md5:1576d4b452769d5308ff444b2e4aff4e	17.6 KiB	Standard Solid State Pseudopotentials 1.1 PBE precision: JSON file containing pseudo potential metadata.
SSSP_1.1_PBE_precision.tar.gz MD5md5:4d2a12f814ee0f822b8dcb27bced747b	36.8 MiB	Standard Solid State Pseudopotentials 1.1 PBE precision: gzipped tarball archive containing the pseudo potential files.
SSSP_1.1_PBEsol_efficiency.aiida MD5md5:ba17a17a5e60c52c467884f47e1f9c44 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	36.9 MiB	Standard Solid State Pseudopotentials 1.1 PBEsol efficiency: AiiDA export archive.
SSSP_1.1_PBEsol_efficiency.json MD5md5:e810948a8cb60b75eb902895fabb6a4b	17.7 KiB	Standard Solid State Pseudopotentials 1.1 PBEsol efficiency: JSON file containing pseudo potential metadata.
SSSP_1.1_PBEsol_efficiency.tar.gz MD5md5:b3bd9dc478822455a80be7a3202bc644	37.0 MiB	Standard Solid State Pseudopotentials 1.1 PBEsol efficiency: gzipped tarball archive containing the pseudo potential files.
SSSP_1.1_PBEsol_precision.aiida MD5md5:81995b48f51ab8927be0e7c625ad0d3a Open this AiiDA archive on renkulab.io (https://renkulab.io/)	37.9 MiB	Standard Solid State Pseudopotentials 1.1 PBEsol precision: AiiDA export archive.
SSSP_1.1_PBEsol_precision.json MD5md5:b8e298ab61eb04de8c503f8e6056fe97	17.7 KiB	Standard Solid State Pseudopotentials 1.1 PBEsol precision: JSON file containing pseudo potential metadata.
SSSP_1.1_PBEsol_precision.tar.gz MD5md5:061a73df6fcfc06452194ad15f063b5c	38.0 MiB	Standard Solid State Pseudopotentials 1.1 PBEsol precision: gzipped tarball archive containing the pseudo potential files.

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 MaX CSCS PRACE