Quantitative criteria for transferable pseudopotentials in density functional theory - art. no. 201102

We generate a series of pseudopotentials to examine the relationship betwee n pseudoatomic properties and solid-state results. We And that lattice cons tants and bulk moduli are quite sensitive to eigenvalue, total-energy diffe rence and tail norm errors, and clear correlations emerge. These trends mot ivate our identification of two criteria for accurate transition metal pseu dopotentials. We find that both the preservation of all-electron derivative of tail norm with respect to occupation and the preservation of all-electr on derivative of eigenvalue with respect to occupation [Phys. Rev. B 38, 50 31 (1993)] are necessary to give accurate bulk metal lattice constants and bulk moduli. We also show how the fairly wide range of lattice constant and bulk modulus results found in the literature can be easily explained by ps eudopotential effects.