<div dir="ltr">I am attaching the coordinates for your reference.<div>PFA.</div><div>Thank you.</div><div>Sincerely,</div><div>Bhawana.</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Apr 8, 2025 at 12:25 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi<br>
<br>
check your geometry.<br>
<br>
If you cannot find the problem, send the coordinates so we can reproduce<br>
the problem.<br>
<br>
regards<br>
JH<br>
<br>
________________________________________<br>
From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Bhawana Jangra <<a href="mailto:itsbhawanajangra@gmail.com" target="_blank">itsbhawanajangra@gmail.com</a>><br>
Sent: Tuesday, April 8, 2025 7:15 AM<br>
To: cp2k<br>
Subject: [CP2K:21339] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex<br>
<br>
Dear CP2K Community,<br>
<br>
I have successfully performed BOMD calculations using xTB for the paraxylene–trimethylamine (TMA) complex. However, when I attempt to run similar calculations for the hexafluorobenzene–TMA complex using the same input structure and parameters, I encounter the following error:<br>
<br>
"Cholesky Decomposition Failed"<br>
<br>
To resolve this, I have already attempted the following without success:<br>
<br>
  *   Used the HALOGEN_CORRECTION keyword.<br>
<br>
  *   Increased the MAX_SCF value significantly.<br>
<br>
Despite these efforts, the issue persists. I am attaching the input file for your reference. I would be grateful for any suggestions or guidance you can offer to help resolve this error.<br>
<br>
Thank you for your time and consideration.<br>
<br>
Sincerely,<br>
Bhawana<br>
<br>
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</blockquote></div>

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