Precision verification results data for ABACUS@PW|PseudoDojo-v0.4

Density functional theory calculations have been a pillar of computational materials science in the past two decades, and the recent development of AI and data-driven methods has reiterated their importance. ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source density functional theory code that supports both plane-wave and numerical atomic orbital basis sets. It is designed as a versatile platform integrating various electronic structure methods and is particularly well-suited for deep-learning-assisted materials simulations. The accuracy of a density functional theory code is crucial for its wide deployment. In this work, we use the verification protocol established by E. Bosoni et al. [Nat. Rev. Phys. 6, 45-58 (2024)] based on the AiiDA common workflows framework to validate the precision of ABACUS by comparing its results with previously generated all-electron benchmarks. Our results show that, using consistent pseudopotentials and comparable calculation settings, ABACUS yields highly consistent results compared to other established codes such as QE, Abinit, and CASTEP. This entry contains all the data, calculations, and scripts required to reproduce the results.