Gianluca Prandini^1*, Antimo Marrazzo¹, Ivano E. Castelli^1,2, Nicolas Mounet¹, Elsa Passaro¹, Jusong Yu¹, 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:gv-gp [version v9]

Publication date: Mar 08, 2023

How to cite this record

Gianluca Prandini, Antimo Marrazzo, Ivano E. Castelli, Nicolas Mounet, Elsa Passaro, Jusong Yu, Nicola Marzari, A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency, Materials Cloud Archive 2023.38 (2023), https://doi.org/10.24435/materialscloud:gv-gp

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 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/). u *** UPDATE Nov 2022 - Version 1.2 *** The PBE pseudopotentials for the Lanthanides (precision and efficiency) are regenerated with ATOMPAW-4.2.0.2. This 1) provides orbital labels for all the pseudo-wavefunctions (required by +U calculations), and 2) alleviates convergence issues related to negative pseudo-charge densities in ultrasoft/PAW potentials (La/Ce pseudopotentials are generated with adapted inputs courtesy of Simon Pintarelli (https://github.com/simonpintarelli/mineralscloud_paw_rccore)). In the SSSP precision PBE library, the choices for 14 pseudopotentials (Na, Cu, Cs, Ca, Ba, As, Te, I, Hg, Ne, Ar, Kr, Xe, Rn) are updated after taking into consideration the equation-of-state results for oxides (X2O, X2O3, X2O5, XO, XO2, XO3) and uninaries (BCC, FCC, SC, Diamond) compared to the all-electron solution from WIEN2K. The SSSP efficiency and SSSP precision pseudopotentials for Cu both are replaced by the pseudopotential from the pslibrary 1.0.0 low acc as proposed in v1.2.0 beta. The SSSP precision pseudopotential for Ba is replaced by the pseudopotential from pseudo-dojo library name as Ba.nc.z_10.oncvpsp4.dojo.v4-sp.upf. For elements Na, Cs, Ca, As, Te, Hg, I, Ne, Ar, Kr, Xe, and Rn, the SSSP precision pseudopotentials are replaced by the pseudopotentials with different recommended choices without changing. The AiiDA export files are contained in the sssp-infos.aiida archive has been modified from sssp.tar and migrated to storage schema version “main_0001” in order to be imported in AiiDA 2.0.2 and later versions. The modifications are detailed in the README.md file in the sssp-infos.aiida archive. The AiiDA export files are contained in the sssp-bands.aiida archive has been migrated to storage schema version “main_0001” as well. *** UPDATE Mar 2023 - Version 1.2.1 *** The precision libraries for Iridium (Ir) have been updated with the latest pseudopotential from Pslibrary accuracy 1.0.0 US. It should be noted that the original Ir pseudopotential from the GBRV library contains a ghost state at 10eV. Despite this, the efficiency libraries continue to utilize the GBRV pseudopotential, therefore users relying on this pseudopotential should exercise caution.

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.
LICENSE.txt MD5md5:c0f9df05fb4cd4921f4caa25606815ef	3.6 KiB	Information on the licensing of the pseudopotential files distributed with this entry.
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.
sssp-infos.aiida MD5md5:c24b3879f2dc4fdcf5ceca6d246fc75f Open this AiiDA archive on renkulab.io (https://renkulab.io/)	13.0 GiB	Archive of AiiDA export files containing the full database and its provenance (except band structure calculations) migrated to storage schema version “main_0001” (AiiDA v2.0.2 and later versions).
sssp-bands.aiida MD5md5:af7a9cf8a1413f00565b18702e3c290f Open this AiiDA archive on renkulab.io (https://renkulab.io/)	13.0 GiB	Archive of AiiDA export files containing the band structure calculations migrated to storage schema version “main_0001” (AiiDA v2.0.2 and later versions).
README.md MD5md5:23264819e0fa3ac4726a25f8c48b8a29	2.3 KiB	Document detailing the rules related to file name and file structure conventions.
v1.2-outliers-update.aiida MD5md5:b2b5f325f4d184652392dbed2b6e72ba Open this AiiDA archive on renkulab.io (https://renkulab.io/)	6.4 GiB	Archive of AiiDA export files containing the new verifications of outliers elemets schema version “main_0001” (AiiDA v2.0.2 and later versions).
v1.2-outliers-verification-results.pdf MD5md5:c5bf6e0496c33c83b58574367e60646d	2.0 MiB	The result of verifications in terms of 14 pseudopotentials updated in precision library version 1.2.
SSSP_1.2.1_PBE_efficiency.json MD5md5:3c82c98452f67ebfe593b1b66c7b5049	17.9 KiB	Standard Solid State Pseudopotentials 1.2.1 PBE efficiency: JSON file containing pseudo potential metadata.
SSSP_1.2.1_PBE_efficiency.tar.gz MD5md5:f8cc8b73c5736fca6a9a6cb14813db9b	36.5 MiB	Standard Solid State Pseudopotentials 1.2.1 PBE efficiency: gzipped tarball archive containing the pseudo potential files.
SSSP_1.2.1_PBE_precision.json MD5md5:37b27fa08ef2600fc068caba3a0b24c5	18.0 KiB	Standard Solid State Pseudopotentials 1.2.1 PBE precision: JSON file containing pseudo potential metadata.
SSSP_1.2.1_PBE_precision.tar.gz MD5md5:0aa3da64ed7b502210dec326e6d4c9a4	39.8 MiB	Standard Solid State Pseudopotentials 1.2.1 PBE precision: gzipped tarball archive containing the pseudo potential files.
SSSP_1.2.1_PBEsol_efficiency.json MD5md5:67440ab8839eb72890da94f3ae5f4fb3	18.0 KiB	Standard Solid State Pseudopotentials 1.2.1 PBEsol efficiency: JSON file containing pseudo potential metadata.
SSSP_1.2.1_PBEsol_efficiency.tar.gz MD5md5:a97ddf792431f18f2b76a4be2727c83f	37.5 MiB	Standard Solid State Pseudopotentials 1.2.1 PBEsol efficiency: gzipped tarball archive containing the pseudo potential files.
SSSP_1.2.1_PBEsol_precision.json MD5md5:922bc8377439c33226e0ce58183567ce	18.1 KiB	Standard Solid State Pseudopotentials 1.2.1 PBEsol precision: JSON file containing pseudo potential metadata.
SSSP_1.2.1_PBEsol_precision.tar.gz MD5md5:041c0e0c6a29044725361a873344b59e	40.7 MiB	Standard Solid State Pseudopotentials 1.2.1 PBEsol precision: gzipped tarball archive containing the pseudo potential files.
versions.yaml MD5md5:ec7f980859c45ecf9bb6f4984999528e	143 Bytes	Document mapping each minor version to its corresponding latest patch version.

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 AiiDA