A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency

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/).