<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="">Hi Farzaneh,<div class=""><br class=""></div><div class="">I am new to CP2K as well, but I took a quick look on the SCF subsection: </div><div class=""><br class=""></div><div class="">" MINIMIZER DIIS<div class=""> PRECONDITIONER FULL_SINGLE_INVERSE</div><div class=""> ENERGY_GAP 0.01</div><div class="">“</div><div class="">How big is your system? </div><div class="">Please check the tips on setting these parameters <a href="https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/OT.html" class="">here</a>. You could try “CG” for the MINIMIZER, “FULL_ALL” for the PRECONDITIONER together with a small energy gap.</div><div class=""><br class=""></div><div class="">Regards,</div><div class=""><br class=""></div><div class="">Mohammad</div><div class=""><br class=""></div><div><blockquote type="cite" class=""><div class="">On Aug 8, 2019, at 11:36 AM, farzaneh sarrami <<a href="mailto:sarrami...@gmail.com" class="">sarrami...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><br class=""><div class=""><br class=""></div><div class="">Hi Cp2k experts:</div><div class=""><br class=""></div><div class="">I am new to Cp2k and trying to run FPMD calculation for my system using <span style="orphans: 2; widows: 2;" class="">wB97X-V</span><span style="orphans: 2; widows: 2;" class=""> as XC_FUNCTIONAL and NVE for MD part. But the SCF run not converged after 100 cycles.</span></div><div class=""><span style="orphans: 2; widows: 2;" class="">I did increase the number of cycles and Cutoff as well but none of them works. Would you </span>please help me? I have attached my input file to have a look if sth wrong?</div><div class=""><br class=""></div><div class="">Thanks</div><div class="">Farzaneh</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:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/eb9b8714-3782-458c-9737-cde20c3f3f88%40googlegroups.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/eb9b8714-3782-458c-9737-cde20c3f3f88%40googlegroups.com</a>.<br class=""> <span id="cid:34cb17f0-c4df-4770-b7b4-5842ad03293c"><PEDOT-Group.inp></span></div></blockquote></div><br class=""></div></body></html>