Fig. 5 | npj Computational Materials

Fig. 5

From: Precision and efficiency in solid-state pseudopotential calculations

Fig. 5

Scatter plots showing the discrepancies among PSPs for all the 85 elements tested. Each point in the plot corresponds to the discrepancies between pairs of PSPs (of a given element) for the two quantities tested calculated at \(E_{\mathrm {c}}^{{\mathrm{ref}}} = 200\,{\mathrm{Ry}}\). In particular we show the comparisons between the equations of state (Δ-factor in the upper panel, Δ′-factor in the lower panel) and, respectively, the pressure (δVpress), cohesive energy (δEcoh), highest phonon frequency (δωmax) and valence band structure (ηv). No strong correlations among the quantities tested are observed but we note that the Δ′-factor is more correlated to δVpress than the Δ-factor

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