Dear Frederick, Augustin,<br> <br> Thank you for your answers. Both answers improved performance of the calculation, especially Augustin's solutions.<br>Solution 1) is straightforward and easy to implement.<br>I also tried 2) and 3) and which are helpful as well.<div><br>Thanks once again!<br><br> Best<br>Branislav<br><br> </div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, April 27, 2022 at 3:02:40 PM UTC+2 Augustin Bussy wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<div>
<p>Hi Branislav,</p>
<p>your input file is in principle correct. The main issue is that
the DZVP-MOLOPT-GTH basis set is really not optimized for HFX type
calculations. Therefore, a lot of time is spent calculating
4-center integrals, and even more time is spent on 4-center
derivatives.</p>
<p>I see 3 ways that you can improve your timings:</p>
<p>1) Use a basis set that is better suited. For example, Pople
style all-electron basis sets such as 6-31G* (requires a switch to
GAPW)</p>
<p>2) Use a RI approximation for the HFX: add &RI &END to
the &HF section (this requires CP2K 9.1 or more recent)</p>
<p>3) Use the ADMM method
(<a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html&source=gmail&ust=1651161943188000&usg=AOvVaw0BELV4E9XVg1JV2-DgyfAX">https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html</a>)</p>
<p>I think solution 1) is the easiest. I also suggest that you use
the FULL_ALL preconditioner for OT. It performs better than
FULL_S_INVERSE for smaller system (in that case, you also need to
remove the ENERGY_GAP keyword).</p>
<p>Hope that helps. Best,</p>
<p>Augustin<br>
</p></div><div>
<div>On 4/26/22 16:10, Бранислав Миловановић
wrote:<br>
</div>
</div><div><blockquote type="cite">
Dear CP2K users,
<div><br>
</div>
<div>I'm experiencing problems when using hybrid functionals such
as B3LYP or M062X and while optimizing simple test system
(hydrogen bonded acetic acid dimer).</div>
<div><br>
</div>
<div>SCF convergence appears to be fast and normal but the Force
calculation step is extremely slow. Maybe I made some mistake in
the input file?</div>
<div><br>
</div>
<div>I attached my input files and output file (B3LYP).</div>
<div>Also, I don't really understand the timings at the end output
file.<br>
</div>
<div><br>
</div>
<div>Thanks in advance!<br>
Branislav</div></blockquote></div><div><blockquote type="cite">
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<pre cols="72">--
Augustin Bussy
Postdoctoral researcher
Hutter Group
University of Zurich</pre>
</div>
</blockquote></div>
<p></p>
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