<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Alejandro, <div class=""><br class=""></div><div class="">there should not be a direct link between a the "Cholesky decompose failed“ error </div><div class="">and the number of constraints. but there is a striking correlation with the resulting </div><div class="">atomic structure. I.e., In the absence of more information, I would check that first ...</div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 06.11.2019 um 00:54 schrieb Alejandro Ramos <<a href="mailto:ar26...@gmail.com" class="">ar26...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Dear All,</div><div class=""><br class=""></div><div class="">I'm performing a DFTB simulation of a 33 atoms molecule, where I want to constraint the distances between all atoms in the molecule. For the 528 constraints, I'm getting the "Cholesky decompose failed" error, but I noticed that reducing the number of constraints to around 30 makes the error disappear. Any ideas on what could be the problem and how to fix it? I don't see the link between constraints and Cholesky decomposition, and I really need the constraints. <br class=""></div><div class=""><br class=""></div><div class="">Best regards,</div><div class=""><br class=""></div><div class="">Alejandro.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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