Fig. 4: Estimated vs. actual numerical error in the total energy of ternary systems. | npj Computational Materials

Fig. 4: Estimated vs. actual numerical error in the total energy of ternary systems.

From: Numerical quality control for DFT-based materials databases

Fig. 4

Two basis-set sizes were considered for each of the three employed codes, i.e., exciting (a), FHI-aims (b), and GPAW (c). Note that Ca2CdP, Na2IrZn, and Li2SnCl exhibit very similar errors and are thus not fully visible for all codes and levels of precision.

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