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We develop an automated procedure to select the local potential of aseparable pseudopotential that minimizes transferability errors for theisolated atom, and we show that this optimization leads to significantimprovements in the accuracy of predicted solid-state properties. We presentpseudopotentials for Y, In, and Sn. For these pseudopotentials, our methodreduces solid-state errors by 88% on average, as measured by the$\Delta$-factor test. These pseudopotentials are constructed in theKleinman-Bylander form; however, our method is applicable to all separablepseudopotentials, such as ONCV pseudopotentials. We perform plane-waveconvergence tests according to SSSP standards and show that the modificationsto the local potential leave plane-wave convergence unchanged.

Automated selection of the local potential for transferable pseudopotentials