Gianluca Prandini^1*, Antimo Marrazzo¹, Ivano E. Castelli^1,2, Nicolas Mounet¹, Elsa Passaro¹, 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:rz-77 [version v7]

Publication date: May 21, 2021

How to cite this record

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Elsa Passaro, Nicola Marzari, A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency, Materials Cloud Archive 2021.76 (2021), doi: 10.24435/materialscloud:rz-77.

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. *** UPDATE November 2020 *** The AiiDA export files contained in the sssp.tar archive have been modified and migrated to version format 0.9 in order to be imported in AiiDA 1.2.0 and later versions. The modifications are detailed in the README.md file in the sssp.tar archive. The AiiDA export files contained in the sssp_bands.tar archive have been migrated to version format 0.9 as well. *** UPDATE April 2021 - Version 1.1.1 *** The PBEsol pseudopotential files contained unescaped "&" characters. In this update, the files concerned have been fixed escaping the "&" characters contained in PP_INPUTFILE blocks. *** UPDATE May 2021 - Version 1.1.2 *** For compatibility issues, the mesh_size in the header of the pseudopotential files has been changed to be the same as the mesh value. These issues affected the pseudopotential files for the lanthanides. Note that, starting from this version, for each minor version only the files of the corresponding latest patch version are provided. The files of the previous patch versions (i.e. 1.1, 1.1.1) can be retrieved from the previous versions of this record. Note also that the AiiDA export archives of the different SSSP configurations are not provided any more. In order to use the SSSP configurations in AiiDA, it is recommended instead to install them through the aiida-pseudo package (https://aiida-pseudo.readthedocs.io/en/latest/).

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:e8d5113d0ce0f4e1648edb3d6843d2d8	1.7 GiB	Archive of AiiDA export files containing the full database and its provenance (except band structure calculations) migrated to version format 0.9 (AiiDA v1.2.0 and later versions).
sssp_bands.tar MD5md5:b4cb4f952f79a994aef590fa4ab6d978	8.1 GiB	Archive of AiiDA export files containing the band structure calculations migrated to version format 0.9 (AiiDA v1.2.0 and later versions).
LICENSE.txt MD5md5:c0f9df05fb4cd4921f4caa25606815ef	3.6 KiB	Information on the licensing of the pseudopotential files distributed with this entry.
README.md MD5md5:0e73d89e8172a7a7b89b5c7a8f839cab	2.2 KiB	Document detailing the rules related to file name and file structure conventions.
versions.yaml MD5md5:fc5927a5459b7cfede3e44d6e12e37aa	129 Bytes	Document mapping each minor version to its corresponding latest patch version.
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.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_1.1.2_PBE_efficiency.json MD5md5:e9a3544cbe0ba896bc60e1949d7efb51	17.6 KiB	Standard Solid State Pseudopotentials 1.1.2 PBE efficiency: JSON file containing pseudo potential metadata.
SSSP_1.1.2_PBE_efficiency.tar.gz MD5md5:7e5fd2c31c9513e9048eca74b91d259e	36.1 MiB	Standard Solid State Pseudopotentials 1.1.2 PBE efficiency: gzipped tarball archive containing the pseudo potential files.
SSSP_1.1.2_PBE_precision.json MD5md5:93db231f78b3d7d28a2bf9e6aa7a4704	17.6 KiB	Standard Solid State Pseudopotentials 1.1.2 PBE precision: JSON file containing pseudo potential metadata.
SSSP_1.1.2_PBE_precision.tar.gz MD5md5:a924a634ab08f83cef064a3ee97e8806	36.8 MiB	Standard Solid State Pseudopotentials 1.1.2 PBE precision: gzipped tarball archive containing the pseudo potential files.
SSSP_1.1.2_PBEsol_efficiency.json MD5md5:b4ff463d9e4dd109d179e5b19465e40e	17.7 KiB	Standard Solid State Pseudopotentials 1.1.2 PBEsol efficiency: JSON file containing pseudo potential metadata.
SSSP_1.1.2_PBEsol_efficiency.tar.gz MD5md5:a0314b0ebdc5a1e442a6eb4499b4c18a	37.0 MiB	Standard Solid State Pseudopotentials 1.1.2 PBEsol efficiency: gzipped tarball archive containing the pseudo potential files.
SSSP_1.1.2_PBEsol_precision.json MD5md5:8b6630d115243c4ba1ea15ec4b148e03	17.7 KiB	Standard Solid State Pseudopotentials 1.1.2 PBEsol precision: JSON file containing pseudo potential metadata.
SSSP_1.1.2_PBEsol_precision.tar.gz MD5md5:28f7963c2682e4ce71647fbcc5f4557a	38.0 MiB	Standard Solid State Pseudopotentials 1.1.2 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