<div dir="ltr"><div> Hi, I have also tried reducing the SCF convergence threshold to 10⁻⁶. The calculation runs fine for about 500 steps, but after that, the "Cholesky Decomposition Failed" error appears again. I need to run at least 5000 steps of molecular dynamics.</div><div> </div><div>Thank You.</div><div>Sincerely,</div><div>Bhawana. </div></div> <div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Tue, Apr 8, 2025 at 2:34 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi I reduced SCF convergence to 10^-6. It worked for 5 MD steps. regards JH ________________________________________ 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>> Sent: Tuesday, April 8, 2025 10:53 AM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: Re: [CP2K:21342] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex I am attaching the coordinates for your reference. PFA. Thank you. Sincerely, Bhawana. On Tue, Apr 8, 2025 at 12:25 PM Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a><mailto:<a href="mailto:hutter@chem.uzh.ch" target="_blank">hutter@chem.uzh.ch</a>>> wrote: Hi check your geometry. If you cannot find the problem, send the coordinates so we can reproduce the problem. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a><mailto:<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><mailto:<a href="mailto:itsbhawanajangra@gmail.com" target="_blank">itsbhawanajangra@gmail.com</a>>> Sent: Tuesday, April 8, 2025 7:15 AM To: cp2k Subject: [CP2K:21339] Cholesky Decomposition Failed in BOMD Calculations Using xTB for Hexafluorobenzene-TMA Complex Dear CP2K Community, 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: "Cholesky Decomposition Failed" To resolve this, I have already attempted the following without success: * Used the HALOGEN_CORRECTION keyword. * Increased the MAX_SCF value significantly. 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. Thank you for your time and consideration. Sincerely, Bhawana -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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