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

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 et al. [Nat. Rev. Phys. 6, 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.

We acknowledge and thank Yihan Wu for the initial versions of aiida-dftk and the DFTK support in aiida-common-workflows.