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

Abstract

A Projector Augmented Wave (PAW) atomic data file is needed to be generated for each element, and plays in the PAW method the role of the pseudopotential file for norm-conserving (NC) or ultra-soft (US) plane wave calculations. In this paper, we present a review on how to obtain these data as well as results concerning their accuracy, their transferability and their efficiency for bulk solids. Following \cite{Lejaeghere}, we propose a new criterium to test PAW atomic data and we provide a new table written in a XML format potentially readable by every PAW electronic structure code.

References in corpus (2)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Pseudopotentials for high-throughput DFT calculations

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