<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 Jonas Rutgers, <div class=""><br class=""></div><div class="">when using the OT minimizer the mean preconditioned gradient deviation is used as convergence criterion. </div><div class="">Please be aware that in spite of the name these are minimization and not proper SCF steps. </div><div class="">To yield better convergence you may reduce STEPSIZE within the OT section, employ an OUTER_LOOP or </div><div class="">different preconditioned, or use another minimizer instead of DIIS. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas Kühne</div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 11.01.2022 um 15:38 schrieb Jonas Rutgers <<a href="mailto:jonasrutgers.jr@gmail.com" class="">jonasrutgers.jr@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">Hi,<div class=""><br class=""></div><div class="">During the convergence of the SCF of my system the energy is not minimized. What exactly does CP2K use as convergence criteria and is there a way to change this? I want to minimize the energy but as shown in the attachment the energy change increases after some steps instead.</div><div class=""><br class=""></div><div class="">Best, </div><div class="">Jonas</div><div class=""><br class="webkit-block-placeholder"></div>
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