<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Shamimul Ahsan, <div class=""><br class=""></div><div class="">your OT cycle is simply not converging with the present settings. </div><div class="">You may reduce STEPSIZE to 0.1 or smaller, add an OUTER_LOOP, </div><div class="">try different preconditioner for efficiency. If not successful change the </div><div class="">minimizer from DIIS to CG and eventually LINE_SEARCH to 3PNT. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 16.11.2021 um 20:01 schrieb shamimul Ahsan <<a href="mailto:shamimul1234@gmail.com" class="">shamimul1234@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div class="">Sir,</div><div class=""> Regarding additional information, I have attached my output file. Please let me where is the mistake.</div><div class=""><br class=""></div><div class="">With regards</div><div class="">Shamimul Ahsan<br class=""></div><br class=""><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 15, 2021 at 10:25:18 PM UTC+5:30 tkuehne wrote:<br class=""></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space" class="">Hard to say without any additional informations such as output, etc. <div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne<br class=""><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 15.11.2021 um 17:33 schrieb shamimul Ahsan <<a href="" data-email-masked="" rel="nofollow" class="">shamim...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="">Sir,</div><div class="">Thank you very much for your reply. I have increased MAX_SCF from 20 to 50. But still, it is not converging. Is convergence related to any other issue?</div><div class=""><br class=""></div><div class="">With Regards</div><div class="">Shamimul Ahsan<br class=""></div><br class=""><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 15, 2021 at 9:34:01 PM UTC+5:30 tkuehne wrote:<br class=""></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space" class="">Dear Shamimul Ahsan, <div class=""><br class=""></div><div class="">MAX_SCF is set to just 20, so CP2K will throw a not converged warning, </div><div class="">when convergence is not achieved within 20 OT minimization stops. So </div><div class="">you 1st should increase this number. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><div class=""><br class=""><blockquote type="cite" class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">Am 14.11.2021 um 20:36 schrieb shamimul Ahsan <<a rel="nofollow" class="">shamim...@gmail.com</a>>:</div><br class=""></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class=""><div class="">Dear cp2k users,</div><div class="">I am new in cp2k. I am trying to run Ab initio NPT simulation in cp2k (version cp2k-6.1.0). But my SCF is not converging. It is showing a warning in output file. I have attached my input file. Kindly have a look at it and tell me where is my mistake. <br class=""></div><div class=""><br class=""></div><div class="">With Regards</div><div class="">Shamimul Ahsan<br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space" class=""><div class=""><div class=""><blockquote type="cite" class=""><div class="">
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