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We construct a reference database of materials properties calculated usingdensity-functional theory in the local or generalized-gradient approximation,and an all-electron or a projector augmented-wave (PAW) formulation, forverification and validation of first-principles simulations. All-electroncalculations use the full-potential linearised augmented-plane wave method, asimplemented in the \texttt{Elk} open-source code, while PAW calculations usethe datasets developed by some of us in the open-source \texttt{PSlibrary}repository and the \texttt{Quantum ESPRESSO} distribution. We first calculatelattice parameters, bulk moduli, and energy differences for alkaline metals,alkaline earths, and $3d$ and $4d$ transition metals in three ideal, referencephases (simple cubic, fcc, and bcc), representing a standardized crystallinemonoatomic solid-state test. Then, as suggested by K. Lejaeghere {\it et al.},[Critical Reviews in Solid State and Material Sciences 39, p 1 (2014)], wecompare the equations of state for all elements, except lanthanides andactinides, in their experimental phase (or occasionally a simpler, closelyrelated one). PAW and all-electron energy differences and structural parametersagree in most cases within a few meV/atom and a fraction of a percent,respectively. This level of agreement, comparable with the previous study,includes also other PAW and all-electron data from the electronic-structurecodes \texttt{VASP} and \texttt{WIEN2K}, and underscores the overallreliability of current, state-of-the-art electronic-structure calculations. Atthe same time, discrepancies that arise even within the same formulation forsimple, fundamental structural properties point to the urgent need ofestablishing standards for verification and validation, reference data sets,and careful refinements of the computational approaches used.

Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties