Generation of Projector Augmented-Wave atomic data: a 71 elements validated table in the XML format
Materials Science
2014-03-05 v2
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.
Cite
@article{arxiv.1309.7274,
title = {Generation of Projector Augmented-Wave atomic data: a 71 elements validated table in the XML format},
author = {François Jollet and Marc Torrent and Natalie Holzwarth},
journal= {arXiv preprint arXiv:1309.7274},
year = {2014}
}