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<p>Hello everyone,</p>
<p>I have started to test scf calculations with HSE hybrid
functionals using QE 6.2 which should have the ACE algorithm by
default. As far as I understand the papers concerning ACE right
(e.g. <cite>J. Chem. Theory Comput.</cite>, <span
class="citation_year">2016</span>, <span
class="citation_volume">12</span> (5), pp 2242–2249) the ACE
operator has to be constructed once which takes a lot of time and
will be reused for the following inner SCF iterations which should
take less time. I find this behavior performing Gamma-Only
calculations. However, using multiple k-points each ACE step takes
a similar amount of time. Why does this happen? Do I misunderstand
something?</p>
<p>Best regards,</p>
<p>Malte<br>
</p>
<br>
<pre class="moz-signature" cols="72">--
Malte Sachs
Anorganische Chemie, Fluorchemie
Philipps-Universität Marburg
Hans-Meerwein-Straße 4
35032 Marburg (Paketpost: 35043 Marburg)
Tel.: +49 (0)6421 28 - 25 68 0
<a class="moz-txt-link-freetext" href="http://www.uni-marburg.de/fb15/ag-kraus/">http://www.uni-marburg.de/fb15/ag-kraus/</a>
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