Fig. 1: Energy convergence with basis-set size.
From: Numerical quality control for DFT-based materials databases
Average (black/orange) and maximum (red/blue) error in Etot (a–c) and Erel (d–f) are shown as a function of basis-set size. The data was obtained with exciting (a, d), FHI-aims (b, e), and GPAW (c, f) for the 71 elemental solids (PBE, 8 Å k-point density). Note that we use a logarithmic scale for the energy axis and different energy windows in the upper and lower row. See text for a discussion of the different metrics used in the different codes to quantify basis-set quality. The green dashed horizontal lines indicate values of typically wanted precision.
