The generating scheme and quality of ultrasoft pseudopotentials

Abstract

The generating scheme of the ultrasoft pseudopotential is reviewed with an example of a Zn atom. The transferability and accuracy of the ultrasoft pseudopotential is systematically improved by increasing the number of the reference states and/or including the semicore levels as the valence levels. The efficiency is enhanced by the maximally smooth pseudo wavefunction and pseudized charge augmentation function. Variants of the ultrasoft pseudopotential are also introduced.