Precision verification results data for DFTK@PW|PseudoDojo-v0.5

DOI

<p>Density-functional theory (DFT) is a cornerstone of computational materials science. The Density-Functional Toolkit (DFTK) is a recent plane-wave DFT code, written with a flexible architecture and in a high-level language to facilitate development of new methods and support fundamental mathematical research on DFT. DFTK has been instrumental in a good dozen of recent papers, and its core DFT routines are considered stable. So far a systematic precision benchmark against other codes and approaches had not yet been performed. In this work, we apply the verification protocol established by E. Bosoni <em>et al.</em> [<em>Nat. Rev. Phys.</em> <strong>6</strong>, 45-58 (2024)] based on the AiiDA high-throughput engine, to validate the precision of DFTK against the existing all-electron and pseudopotential data. This record contains our results, as well as the scripts needed to reproduce them. Out of the 720 systems, DFTK achieves excellent agreement with the all-electron average (ε<0.06) on 181 systems and good-but-not-excellent agreement (0.06<=&epsilon;<0.2) on 329 systems. Comparing DFTK with Quantum ESPRESSO (QE@PW|PseudoDojo-v0.4), the agreement is excellent on 624 systems and good-but-not-excellent on 9 systems; the agreement is bad (ε>=0.2) for most systems in the lower right corner of the periodic table (elements: Te, I, Xe, Tl, Pb, Bi, Po, Rn) as well as Ba systems.</p> <div>We acknowledge and thank Yihan Wu for the initial versions of aiida-dftk and the DFTK support in aiida-common-workflows.</div>

Identifier
DOI https://doi.org/10.24435/materialscloud:mr-nj
Related Identifier https://doi.org/10.1038/s42254-023-00655-3
Related Identifier https://doi.org/10.21105/jcon.00069
Related Identifier https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/2jmb5-49263/files/acwf-verification_unaries-verification-PBE-v1_results_dftk.aiida/content
Related Identifier https://renkulab.io/p/aiida/materials-cloud-archive/sessions/01JZAQ1T34GEE1S98BV1300FXY/start?archive_url=https://archive.materialscloud.org/api/records/2jmb5-49263/files/acwf-verification_oxides-verification-PBE-v1_results_dftk.aiida/content
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:zr-09
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2jmb5-49263
Provenance
Creator Ploumhans, Bruno; Herbst, Michael F.
Publisher Materials Cloud
Contributor Ploumhans, Bruno; Herbst, Michael F.
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/zip; application/octet-stream
Discipline Materials Science and Engineering