Accurate and efficient protocols for high-throughput first-principles materials simulations

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{
  "created": "2025-04-15T17:32:01.278031+00:00", 
  "metadata": {
    "license_addendum": null, 
    "keywords": [
      "EPFL", 
      "MARVEL", 
      "high-throughput workflows", 
      "protocols", 
      "Quantum ESPRESSO"
    ], 
    "is_last": true, 
    "title": "Accurate and efficient protocols for high-throughput first-principles materials simulations", 
    "conceptrecid": "2561", 
    "edited_by": 576, 
    "contributors": [
      {
        "email": "demiranda.gabrielnascimento@gmail.com", 
        "familyname": "de Miranda Nascimento", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne 1015, Switzerland", 
          "PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute PSI, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Gabriel"
      }, 
      {
        "email": "flaviano.dossantos@psi.ch", 
        "familyname": "Jos\u00e9 dos Santos", 
        "affiliations": [
          "PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute PSI, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Flaviano"
      }, 
      {
        "email": "marnik.bercx@psi.ch", 
        "familyname": "Bercx", 
        "affiliations": [
          "PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute PSI, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Marnik"
      }, 
      {
        "email": "giovanni.pizzi@psi.ch", 
        "familyname": "Pizzi", 
        "affiliations": [
          "PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute PSI, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Giovanni"
      }, 
      {
        "email": "nicola.marzari@epfl.ch", 
        "familyname": "Marzari", 
        "affiliations": [
          "Theory and Simulation of Materials (THEOS), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, Lausanne 1015, Switzerland", 
          "PSI Center for Scientific Computing, Theory and Data, 5232 Villigen PSI, Switzerland", 
          "National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Paul Scherrer Institute PSI, 5232 Villigen PSI, Switzerland"
        ], 
        "givennames": "Nicola"
      }
    ], 
    "references": [
      {
        "citation": "G. M. Nascimento, F. J. dos Santos, M. Bercx, D. Grassano, G. Pizzi, N. Marzari, arXiv preprint arXiv:2504.03962 (2025).", 
        "doi": "10.48550/arXiv.2504.03962", 
        "comment": "Manuscript preprint", 
        "type": "Preprint", 
        "url": "https://arxiv.org/abs/2504.03962"
      }
    ], 
    "license": "Creative Commons Attribution 4.0 International", 
    "_oai": {
      "id": "oai:materialscloud.org:2636"
    }, 
    "status": "published", 
    "doi": "10.24435/materialscloud:nr-hq", 
    "owner": 617, 
    "id": "2636", 
    "publication_date": "Apr 17, 2025, 18:06:26", 
    "description": "A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures numerical precision and computational efficiency. Here, we propose a rigorous methodology to assess the quality of self-consistent DFT calculations with respect to smearing and k-point sampling across a wide range of crystalline materials. To achieve this, we develop criteria to reliably control average errors in total energies, forces, and other properties as a function of the desired computational efficiency, while consistently suppressing uncontrollable k-point sampling errors. Our results provide automated protocols for selecting optimized parameters based on different precision and efficiency tradeoffs. This archive contains all data related to the material structures and calculation workflows developed in this work.", 
    "mcid": "2025.62", 
    "version": 2, 
    "_files": [
      {
        "size": 133142776, 
        "description": "AiiDA archive of material structures", 
        "key": "structures.aiida", 
        "checksum": "md5:304508e1495f55dedda1c3e958f4abd3"
      }, 
      {
        "size": 2064820906, 
        "description": "AiiDA archive of relaxation workchains for lattice constants benchmark", 
        "key": "lattice_constant_workchains.aiida", 
        "checksum": "md5:7667087dbb86201a5439751c31627f9a"
      }, 
      {
        "size": 460100105, 
        "description": "AiiDA archive of phonon workchains for benchmark of frequencies at Gamma", 
        "key": "phonon_workchains.aiida", 
        "checksum": "md5:c15c5c1cbf3ab443599e65cf4fa3ebcc"
      }, 
      {
        "size": 40015484755, 
        "description": "AiiDA archive of all workchains run in the convergence benchmarks", 
        "key": "convergence_workchains.aiida", 
        "checksum": "md5:82b350f3d7c0f644c2ff1a8eee0fbc0b"
      }, 
      {
        "size": 118380, 
        "description": "Notebook containing interactive plots of convergence of properties.", 
        "key": "sssp-protocols-tool.zip", 
        "checksum": "md5:47f17918c35a392ba4113481febfc473"
      }
    ]
  }, 
  "updated": "2025-04-17T16:06:26.998020+00:00", 
  "id": "2636", 
  "revision": 8
}