Fig. 5: Average (black circles) and maximum numerical error (red squares) for the trace of the stress tensor σ as function of the cutoff energy Ecut. | npj Computational Materials

Fig. 5: Average (black circles) and maximum numerical error (red squares) for the trace of the stress tensor σ as function of the cutoff energy Ecut.

From: Numerical quality control for DFT-based materials databases

Fig. 5

All calculations were performed with GPAW using the PBE functional and an 8 Å k-point density for 71 elemental solids and the experimental lattice constant. The dashed green line highlights the typical error acceptable in high-accuracy lattice relaxations.

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