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


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{
  "id": "824", 
  "updated": "2021-05-21T11:37:52.856414+00:00", 
  "metadata": {
    "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.\n\n*** UPDATE April 2020 *** \nThe 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.\n\n*** UPDATE November 2020 *** \nThe 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.\nThe AiiDA export files contained in the sssp_bands.tar archive have been migrated to version format 0.9 as well.\n\n*** UPDATE April 2021 - Version 1.1.1 ***\nThe PBEsol pseudopotential files contained unescaped \"&\" characters. In this update, the files concerned have been fixed escaping the \"&\" characters contained in PP_INPUTFILE blocks.", 
    "contributors": [
      {
        "email": "gianluca.prandini@epfl.ch", 
        "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": "Prandini"
      }, 
      {
        "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"
        ], 
        "givennames": "Antimo", 
        "familyname": "Marrazzo"
      }, 
      {
        "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"
        ], 
        "givennames": "Ivano E.", 
        "familyname": "Castelli"
      }, 
      {
        "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"
        ], 
        "givennames": "Nicolas", 
        "familyname": "Mounet"
      }, 
      {
        "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"
        ], 
        "givennames": "Elsa", 
        "familyname": "Passaro"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "givennames": "Nicola", 
        "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": "Marzari"
      }
    ], 
    "title": "A Standard Solid State Pseudopotentials (SSSP) library optimized for precision and efficiency", 
    "license_addendum": "", 
    "mcid": "2021.64", 
    "id": "824", 
    "is_last": false, 
    "_oai": {
      "id": "oai:materialscloud.org:824"
    }, 
    "publication_date": "Apr 23, 2021, 10:16:17", 
    "edited_by": 100, 
    "status": "published", 
    "version": 6, 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
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        "size": 3673, 
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    ], 
    "owner": 239, 
    "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"
    ], 
    "references": [
      {
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/1806.05609", 
        "doi": "", 
        "citation": "G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, Precision and efficiency in solid-state pseudopotential calculations, arXiv:1806:05609 (2018)", 
        "comment": ""
      }, 
      {
        "type": "Journal reference", 
        "url": "https://www.nature.com/articles/s41524-018-0127-2", 
        "doi": "10.1038/s41524-018-0127-2", 
        "citation": "G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, N. Marzari, npj Computational Materials 4, 72 (2018).", 
        "comment": ""
      }
    ], 
    "conceptrecid": "19", 
    "doi": "10.24435/materialscloud:y8-yw"
  }, 
  "revision": 5, 
  "created": "2021-04-20T15:30:37.959771+00:00"
}