Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format

Abstract

In the Projector Augmented Wave (PAW) method developed by Blöchl (1994), a PAW data file is needed for each element, taking the role of the pseudopotential file used with the norm-conserving or ultrasoft formalisms. In this paper, we review methods for generating PAW data files and for evaluating their accuracy, transferability, and numerical efficiency in simulations of bulk solids. We have developed a new set of PAW atomic data files for most of the stable elements in the periodic table. These files are provided in a standard XML format for use in any PAW electronic structure code. The new dataset performs well as measured by the “Δ” evaluation criterion introduced by Lejaeghere et al. (2014), and also performs well in a modified evaluation scheme proposed in the present paper.