<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="">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><br class=""><blockquote type="cite" class=""><div class="">Am 14.11.2021 um 20:36 schrieb shamimul Ahsan <<a href="mailto:shamimul1234@gmail.com" class="">shamimul1234@gmail.com</a>>:</div><br class="Apple-interchange-newline"><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="webkit-block-placeholder"></div>
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