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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Check </span>
<code><span style="font-size:10.0pt"><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT.html"><span lang="EN-GB" style="font-size:11.0pt">CP2K_INPUT</span></a></span></code><code><span lang="EN-GB" style="font-size:10.0pt"> /
</span></code><code><span style="font-size:10.0pt"><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL.html"><span lang="EN-GB" style="font-size:11.0pt">FORCE_EVAL</span></a></span></code><code><span lang="EN-GB" style="font-size:10.0pt">
/ </span></code><code><span style="font-size:10.0pt"><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html"><span lang="EN-GB" style="font-size:11.0pt">DFT</span></a></span></code><code><span lang="EN-GB" style="font-size:10.0pt">
/ </span></code><code><span style="font-size:10.0pt"><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/AUXILIARY_DENSITY_MATRIX_METHOD.html"><span lang="EN-GB" style="font-size:11.0pt">AUXILIARY_DENSITY_MATRIX_METHOD</span></a></span></code><code><span style="font-size:10.0pt">
</span></code><span lang="EN-GB" style="mso-fareast-language:EN-US">and have a look at<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#BASIS_SET">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#BASIS_SET</a>
and<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><a href="https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#list_BASIS_SET_FILE_NAME">https://manual.cp2k.org/cp2k-7_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#list_BASIS_SET_FILE_NAME</a>
or<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">as well to define the auxiliary basis set using BASIS_SET AUX <FIT…><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Nat<br>
<b>Gesendet:</b> Mittwoch, 26. Februar 2020 19:09<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> Re: [CP2K:12930] How to set up an input file that uses the PBE0 functional: my version runs extremely slowly.<o:p></o:p></p>
<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Dear Matthias,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">Thank you very much for your reply. I saw that section in the tutorial and didn't understand the significance of it. If you have time, do you exactly where in the input file to put these lines (below) from the
ADMM section? Should anywhere in the &XC section be OK?<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt">I knew a PBE0 simulation would take longer than PBE, but I'm very surprised to find it's so much longer. I think I would have to live to 100 for my current simulation to finish! Thank you.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
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<pre style="margin-left:35.4pt"> ! use ADMM<o:p></o:p></pre>
<pre style="margin-left:35.4pt"> &AUXILIARY_DENSITY_MATRIX_METHOD<o:p></o:p></pre>
<pre style="margin-left:35.4pt"> ! recommended, i.e. use a smaller basis for HFX<o:p></o:p></pre>
<pre style="margin-left:35.4pt"> ! each kind will need an AUX_FIT_BASIS_SET.<o:p></o:p></pre>
<pre style="margin-left:35.4pt"> METHOD BASIS_PROJECTION<o:p></o:p></pre>
<pre style="margin-left:35.4pt"> ! recommended, this method is stable and allows for MD. <o:p></o:p></pre>
<pre style="margin-left:35.4pt"> ! can be expensive for large systems<o:p></o:p></pre>
<pre style="margin-left:35.4pt"> ADMM_PURIFICATION_METHOD MO_DIAG<o:p></o:p></pre>
<pre style="margin-left:35.4pt"> &EN<o:p></o:p></pre>
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