Fig. 3: Numerical Error Prediction.
From: Numerical quality control for DFT-based materials databases
Estimated vs. actual numerical errors in Etot (a–c) and Erel (d–f) for 63 binary systems. Two basis-set sizes were considered for each of the three employed codes, i.e., exciting (a, d), FHI-aims (b, e), and GPAW (c, f). The structures were chosen from the experimental Springer Materials database (https://materials.springer.com) by selecting the energetically most stable binary structure for each particular element. Note the logarithmic scales and the different energy windows in the upper and lower row.
