A Standard Solid State Pseudopotentials (SSSP) library optimized for accuracy and efficiency (Version 1.0, data download)
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{
"metadata": {
"is_last": false,
"version": 1,
"title": "A Standard Solid State Pseudopotentials (SSSP) library optimized for accuracy and efficiency (Version 1.0, data download)",
"keywords": [
"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"
],
"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 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.",
"license": "Creative Commons Attribution 4.0 International",
"references": [
{
"url": "https://arxiv.org/abs/1806.05609",
"type": "Preprint",
"citation": "G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, arXiv:1806:05609 (2018)",
"doi": null
}
],
"doi": "10.24435/materialscloud:2018.0001/v1",
"conceptrecid": "19",
"publication_date": "Jan 26, 2018, 00:00:00",
"edited_by": 98,
"_oai": {
"id": "oai:materialscloud.org:20"
},
"contributors": [
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"email": "gianluca.prandini@epfl.ch",
"familyname": "Prandini",
"givennames": "Gianluca"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Marrazzo",
"givennames": "Antimo"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland",
"Department of Energy Conversion and Storage, Technical University of Denmark, Fysikvej 309, 2800 Kgs Lyngby, Denmark"
],
"familyname": "Castelli",
"givennames": "Ivano E."
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Mounet",
"givennames": "Nicolas"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"email": "nicola.marzari@epfl.ch",
"familyname": "Marzari",
"givennames": "Nicola"
}
],
"owner": 34,
"license_addendum": null,
"mcid": "2018.0001/v1",
"_files": [
{
"size": 36021368,
"checksum": "md5:1da1bb30941c8d73bca9d11df3980e2a",
"description": "Standard Solid State Pseudopotentials Efficiency for high-throughput materials screening v1.0.",
"key": "SSSP_efficiency_pseudos.tar.gz"
},
{
"size": 36658269,
"checksum": "md5:5a89e8fede42ed44cd15c25ab5231049",
"description": "Standard Solid State Pseudopotentials Accuracy for high-throughput materials screening v1.0.",
"key": "SSSP_accuracy_pseudos.tar.gz"
},
{
"size": 36085835,
"checksum": "md5:09108d173e274ab26240a91fdb009747",
"description": "Standard Solid State Pseudopotentials Efficiency for high-throughput materials screening v1.0 (AiiDA export file).",
"key": "SSSP_efficiency_pseudos.aiida"
},
{
"size": 36723882,
"checksum": "md5:62599f95d8736510d54803af43a69958",
"description": "Standard Solid State Pseudopotentials Accuracy for high-throughput materials screening v1.0 (AiiDA export file).",
"key": "SSSP_accuracy_pseudos.aiida"
},
{
"size": 170284091,
"checksum": "md5:94b937fa8d830684a164b87f92197dab",
"description": "Table with SSSP wavefunction cutoffs and duals. All the convergence plots, equations of state, eta function chessboards and band structures.",
"key": "sssp_plots.tar.gz"
},
{
"size": 1988795392,
"checksum": "md5:69c29c70e0a0336393680ef0fc3f4bac",
"description": "Archive of AiiDA export files containing the full database and its provenance (except band structure calculations).",
"key": "sssp.tar"
},
{
"size": 11028469248,
"checksum": "md5:f4b6d27bcd734f2e3ca943fbda1c0419",
"description": "Archive of AiiDA export files containing the band structure calculations.",
"key": "sssp_bands.tar"
},
{
"size": 3673,
"checksum": "md5:c0f9df05fb4cd4921f4caa25606815ef",
"description": "Information on the licensing of the pseudopotential files distributed with this entry.",
"key": "LICENSE.txt"
}
],
"id": "20",
"status": "published"
},
"revision": 2,
"updated": "2018-01-26T00:00:00+00:00",
"created": "2020-05-12T13:52:07.055506+00:00",
"id": "20"
}