<div dir="ltr">Thank you Travis.<div><br></div><div>Kind regards,</div><div><br></div><div>Nimali</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 14, 2019 at 3:14 AM Travis <<a href="mailto:polla...@gmail.com">polla...@gmail.com</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"><div dir="ltr">Large basis sets have overlap issues. Use a smaller basis set or adjust <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#list_EPS_EIGVAL" id="gmail-m_5092941875881124598EPS_EIGVAL" target="_blank">EPS_EIGVAL</a>.<br><br>On Saturday, May 11, 2019 at 9:17:25 AM UTC-3, Nimali Rathnayake wrote:<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div style="margin:0px;padding:0px;border:0px;font-size:13px">Dear All,</div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">I am running a system with CP2K. When I was using QZV2P basis set and the simulation crashed with the following error: I am running this geometry optimization calculation for 1 layer graphene layer, which has the 3.35A d-space.<br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><div style="margin:0px;padding:0px;border:0px">Cholesky decompose failed: the matrix is not positive definite or </div><div style="margin:0px;padding:0px;border:0px"> ill-conditioned.</div></div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px"> fm/cp_fm_cholesky.F:94</div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">I am wondering what would be the reason for this error message. </div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">I am very thankful, if you can help me to solve this</div><div style="margin:0px;padding:0px;border:0px;font-size:13px"><br></div><div style="margin:0px;padding:0px;border:0px;font-size:13px">The input and output files are attached.</div>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#073763">Thank you,</font></div><div dir="ltr"><font color="#073763"><br></font></div><div><font color="#073763">Best Regards,</font></div><div><font color="#073763"><br></font></div><div><font color="#073763">Nimali</font></div><div dir="ltr"><font color="#073763"><br></font><div><span style="background-color:rgb(255,255,255)"><font color="#674ea7"><br></font></span></div></div></div></div></div></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><font color="#073763">Thank you,</font></div><div dir="ltr"><font color="#073763"><br></font></div><div><font color="#073763">Best Regards,</font></div><div><font color="#073763"><br></font></div><div><font color="#073763">Nimali</font></div><div dir="ltr"><font color="#073763"><br></font><div><span style="background-color:rgb(255,255,255)"><font color="#674ea7"><br></font></span></div></div></div></div></div></div></div></div></div>