Dear Matthias, <div><br></div><div>Sorry for the late reply, Thank you for your help! :D </div><div><br></div><div>Best, </div><div><br></div><div><br></div><div>Andres<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El martes, 15 de marzo de 2022 a la(s) 15:54:21 UTC+1, Matthias Krack escribió:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">





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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Andres<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">You set DO_NONBONDED to True in the &xTB section, but you do not specify any (optional) non-bonded interactions using the &NONBONDED subsection. Define such interaction(s)
 or set DO_NONBONDED to .FALSE., which is the default.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Moreover, I suggest to set MAX_SCF in the &SCF section to less than 250 (e.g. 30) to take better advantage of the OUTER_SCF, i.e. to enable an earlier update
 of the preconditioner.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
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<p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> 'Andres Adolfo Ortega Guerrero' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>>
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<b>Sent:</b> Tuesday, March 15, 2022 12:15 PM<br>
<b>To:</b> cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject:</b> [CP2K:16716] CP2K xTB GEOOPT error<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p>Dear cp2k Group, <u></u><u></u></p>
<p>I have been trying to run a xTB calculation in CP2K 9.1 (Piz Daint). However, I keep getting an error , I was wondering if you could help me on this. The simulation gets stopped before the geometry optimization starts<u></u><u></u></p>
<p>best ,<u></u><u></u></p>
<p>Andres<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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