<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 Sudhir, <div class=""><br class=""></div><div class="">please register to the CP2K users list in case </div><div class="">you haven’t already. </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 07.05.2017 um 04:01 schrieb Sun Tao <<a href="mailto:taosun...@gmail.com" class="">taosun...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear experts:<div class=""><br class=""></div><div class="">I am running a system in ab inito MD with CP2K. When I was using TZV2P basis set the simulation crashed with the following error:</div><div class=""><br class=""></div><div class=""><div class="">Cholesky decompose failed: the matrix is not positive definite or </div><div class=""> ill-conditioned.</div></div><div class=""><br class=""></div><div class=""> fm/cp_fm_cholesky.F:94</div><div class=""><br class=""></div><div class="">When I changed into DZVP basis set, the simulation could go through and no error was reported.</div><div class=""><br class=""></div><div class="">I am wondering does the size of basis set causing the ill-conditioned hamiltonian matrix?</div><div class=""><br class=""></div><div class="">The input and output files are attached.</div><div class=""><br class=""></div><div class="">Thanks ~</div><div class=""><br class=""></div><div class="">Tao</div></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" class="">cp2k+uns...@googlegroups.com</a>.<br class=""> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> Visit this group at <a href="https://groups.google.com/group/cp2k" class="">https://groups.google.com/group/cp2k</a>.<br class=""> For more options, visit <a href="https://groups.google.com/d/optout" class="">https://groups.google.com/d/optout</a>.<br class=""> <span id="cid:1a7b438b-926f-444c-96f3-c18c8c7a7ff4"><TZV2P.tar.gz></span></div></blockquote></div><br class=""></div></body></html>