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<div class="moz-cite-prefix">On 10/21/2014 04:49 PM, Roberto Gaspari
wrote:<br>
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EXX: grid of k+q point setup nkqs = 42<br>
<br>
that is the grid for the Fock operator is as dense as the
regular Monkhorst-Pack grid.<br>
<br>
Does all this correspond to an expected behavior of pwscf?<br>
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<br>
Yes it does. Well, I think it does, you do not say how many
irreducible k-point you have in your system.<br>
<br>
nqX=1 means that wfcs at each kpoint only exchange with wfcs at the
same kpoint. What you ar thinking is having wfcs at any k-point only
exchange with wfcs at the Gamma point.<br>
<br>
A big limiting factor with EXX calculations is that CPU time scales
with the square of the number of k-points. By setting nqX to a fixed
value the scaling becomes linear again when nk is bigger than nq.<br>
<br>
<br>
<pre class="moz-signature" cols="72">--
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
+33 (0)1 44 275 084 / skype: paulatz
<a class="moz-txt-link-freetext" href="http://www.impmc.upmc.fr/~paulatto/">http://www.impmc.upmc.fr/~paulatto/</a>
23-24/4é16 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05</pre>
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