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@MISC{Bosoni:1008353,
      author       = {Bosoni, Emanuele and Beal, Louis and Bercx, Marnik and
                      Blaha, Peter and Blügel, Stefan and Broeder, Jens and
                      Callsen, Martin and Cottenier, Stefaan and Degomme, Augustin
                      and Dikan, Vladimir and Eimre, Kristjan and Flage-Larsen,
                      Espen and Fornari, Marco and Garcia, Alberto and Genovese,
                      Luigi and Giantomassi, Matteo and Huber, Sebastiaan P. and
                      Janssen, Henning and Kastlunger, Georg and Krack, Matthias
                      and Kresse, Georg and Kühne, Thomas D. and Lejaeghere, Kurt
                      and Madsen, Georg K. H. and Marsman, Martijn and Marzari,
                      Nicola and Michalicek, Gregor and Mirhosseini, Hossein and
                      Müller, Tiziano M. A. and Petretto, Guido and Pickard,
                      Chris J. and Poncé, Samuel and Rignanese, Gian-Marco and
                      Rubel, Oleg and Ruh, Thomas and Sluydts, Michael and
                      Vanpoucke, Danny E. P. and Vijay, Sudarshan and Wolloch,
                      Michael and Wortmann, Daniel and Yakutovich, Aliaksandr V.
                      and Yu, Jusong and Zadoks, Austin and Zhu, Bonan and Pizzi,
                      Giovanni},
      title        = {{H}ow to verify the precision of density-functional-theory
                      implementations via reproducible and universal workflows},
      publisher    = {Materials Cloud},
      reportid     = {FZJ-2023-02299},
      year         = {2023},
      abstract     = {In the past decades many density-functional theory methods
                      and codes adopting periodic boundary conditions have been
                      developed and are now extensively used in condensed matter
                      physics and materials science research. Only in 2016,
                      however, their precision (i.e., to which extent properties
                      computed with different codes agree among each other) was
                      systematically assessed on elemental crystals: a first
                      crucial step to evaluate the reliability of such
                      computations. We discuss here general recommendations for
                      verification studies aiming at further testing precision and
                      transferability of density-functional-theory computational
                      approaches and codes. We illustrate such recommendations
                      using a greatly expanded protocol covering the whole
                      periodic table from Z=1 to 96 and characterizing 10
                      prototypical cubic compounds for each element: 4 unaries and
                      6 oxides, spanning a wide range of coordination numbers and
                      oxidation states. The primary outcome is a reference dataset
                      of 960 equations of state cross-checked between two
                      all-electron codes, then used to verify and improve nine
                      pseudopotential-based approaches. Such effort is facilitated
                      by deploying AiiDA common workflows that perform automatic
                      input parameter selection, provide identical input/output
                      interfaces across codes, and ensure full reproducibility.
                      Finally, we discuss the extent to which the current results
                      for total energies can be reused for different goals (e.g.,
                      obtaining formation energies). This data entry contains all
                      data to reproduce the results, as well as the resulting
                      curated all-electron dataset and the scripts to generate the
                      figures of the paper.},
      keywords     = {DFT (Other) / verification (Other) / pseudopotentials
                      (Other) / automation (Other) / equation of state (Other) /
                      MARVEL/P3 (Other)},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC / IAS-9},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$ /
                      I:(DE-Juel1)IAS-9-20201008},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)32},
      doi          = {10.24435/MATERIALSCLOUD:S4-3H},
      url          = {https://juser.fz-juelich.de/record/1008353},
}