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

<h4> 
Updated comments on projector augmented wave
(PAW) implementations within various electronic structure code packages
</h4> <p>
  N. A. W. Holzwarth </br />
 <a href="https://doi.org/10.1016/j.cpc.2019.05.009">
 <i> Computer Physics Communications</i> (2019) 
  https://doi.org/10.1016/j.cpc.2019.05.009 </a> &nbsp;
  <a href="./Corrman.pdf"> (local copy) </a> <p>
<hr></p>

The projector augmented wave (PAW) formalism of Bl&ouml;chl [PRB <b>50</b> 1795
 (1994)] has been implemented in a number of electronic structure code packages
 and generally has become an important tool for density functional simulations 
of materials.  However, occasionally unphysical results are generated. A 
source for such occasional anomalous behavior is traced to one 
contribution present in some codes that use the reformulation of the 
exchange-correlationterms introduced by Kresse <i>et al.</i> [PRB <b>59</b> 
1758 (1999)].  A remedy is discussed which has been implemented in new 
versions of the atomic dataset generation program ATOMPAW [CPC <b>135</b> 329
 (2001)].

<p>
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