materialscloud:2018.0001

Authors: 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

DOI10.24435/materialscloud:2018.0001/v1 (version v1, submitted on 26 January 2018)

[There are newer versions. Click here to view the latest version v3]

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.

• SSSP Discover page
• SSSP Explore page

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_accuracy_pseudos.tar.gz MD5MD5: 5a89e8fede42ed44cd15c25ab5231049	35.0 MiB	Standard Solid State Pseudopotentials Accuracy for high-throughput materials screening v1.0.
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_accuracy_pseudos.aiida MD5MD5: 62599f95d8736510d54803af43a69958	35.0 MiB	Standard Solid State Pseudopotentials Accuracy for high-throughput materials screening v1.0 (AiiDA export file).
sssp_plots.tar.gz MD5MD5: 94b937fa8d830684a164b87f92197dab	162.4 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.

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.

External references

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

v3: 08 November 2018

v2: 23 July 2018

v1: 26 January 2018 [This version]