<html><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8" /></head><body style='font-size: 10pt; font-family: Verdana,Geneva,sans-serif'>
<p>Dear QE users and developers, </p>
<p>I would like to have more information on the meaning of the different sets of G vectors prompted in the output of QE.</p>
<p>First, at the beginning, in the "Parallelization info" section, G vectors are classified into dense, smooth and PW (example below). What do these three values represent? What are the "sticks"? </p>
<p class="p1"><span class="s1">Parallelization info</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>--------------------</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>sticks: <span class="Apple-converted-space"> </span>dense<span class="Apple-converted-space"> </span>smooth <span class="Apple-converted-space"> </span>PW <span class="Apple-converted-space"> </span>G-vecs:<span class="Apple-converted-space"> </span>dense <span class="Apple-converted-space"> </span>smooth<span class="Apple-converted-space"> </span>PW</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Min <span class="Apple-converted-space"> </span>287 <span class="Apple-converted-space"> </span>287 <span class="Apple-converted-space"> </span>81<span class="Apple-converted-space"> </span>90079<span class="Apple-converted-space"> </span>90079 <span class="Apple-converted-space"> </span>13189</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Max <span class="Apple-converted-space"> </span>288 <span class="Apple-converted-space"> </span>288 <span class="Apple-converted-space"> </span>82<span class="Apple-converted-space"> </span>90130<span class="Apple-converted-space"> </span>90130 <span class="Apple-converted-space"> </span>13206</span></p>
<p class="p1"><span class="s1"><span class="Apple-converted-space"> </span>Sum<span class="Apple-converted-space"> </span>2587<span class="Apple-converted-space"> </span>2587<span class="Apple-converted-space"> </span>733 <span class="Apple-converted-space"> </span>810915 <span class="Apple-converted-space"> </span>810915<span class="Apple-converted-space"> </span>118781</span></p>
<p><br /></p>
<p>Second, when printing the energies per k-point, a number of G vectors is given as if it were the number of planewaves ( e.g. "<span class="s1">k = 0.0833 0.1443 0.0000 (101603</span><span class="s2"> PWs</span><span class="s1">) <span class="Apple-converted-space"> </span>bands (ev):" ). What does this number actually refer to?</span></p>
<p><span class="s1">Last question: how all these sets are related to the values of ecutwfc and ecutrho ? </span></p>
<p><span class="s1">Many thanks! </span></p>
<p><br /></p>
<div id="signature">-- <br />
<div class="pre" style="margin: 0; padding: 0; font-family: monospace">Dr. Lorenzo Sponza<br /><br />Chargé de Recherche au CNRS<br />Université Paris-Saclay, ONERA, CNRS Laboratoire d'étude des microstructures (LEM)<br />29 Avenue de la division Leclerc, 92322 Châtillon<br />Tel: +33146734464<br /><br />ETSF Research Team Leader <br />European Theoretical Spectroscopy Facility<br />17 Sart-Tilman B-4000 Liège, Belgium</div>
</div>
</body></html>