Comments welcome via email: <a href="mailto:natalie@wfu.edu"> 
natalie@wfu.edu. </a><br><br>

<h4>
Generation of Projector Augmented-Wave atomic data: A 71 element
validated table in the XML format

</h4> <br>

Fran&ccedil;ois Jollet and Marc Torrent (CEA, France)
 and  Natalie Holzwarth, 
<a href="http://www.sciencedirect.com/science/article/pii/S0010465513004359">
<i> Computer Physics Communications</i> <b>185</b>, 1246-1254 (2014)</a>
<a href="./1-s2.0-S0010465513004359-main.pdf"> Local copy</a>


<p>

In the Projector Augmented Wave (PAW) method developed by Bl&ouml;l (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 "&Delta;" evaluation criterion introduced by Lejaeghere et al. (2014), 
and also performs well in a modified evaluation scheme proposed in the 
present paper.

<p>
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