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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi Bakary<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">All-electron basis sets like Ahlrichs-def2-TZVP are not compatible with GTH pseudopotentials. Try the MOLOPT basis sets instead. I also suggest to use another mixing
method, e.g. Broyden instead of Pulay.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of Bakary N'tji Diallo <diallobakary4@gmail.com><br>
<b>Date: </b>Wednesday, 24 May 2023 at 11:31<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:18837] Slow geometry optimization<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear all,<br>
<br>
I've been trying to perform a simple geometry optimization on a deca-alanine molecule at ( revPBE-D3(BJ)/def2-TZVP). The optimization process seems rather slow (> 2 days on 64 CPUs machine), and the SCF is not converging.
<br>
<br>
I'm not sure if I am missing something in the input file (please find it attached). The same input would optimize h2 in 5 hours!<br>
<br>
I would appreciate any help.<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Best regards<br>
<br>
--<br>
Bakary <o:p></o:p></span></p>
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