<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 Zac Smith, <div class=""><br class=""></div><div class="">this is to say that your SCF does not converge. The usual measures to sustain better convergence </div><div class="">have been previously described in this forum, so may locate them by browsing/searching the forum. </div><div class="">Surely, ALPHA 0.4 is definitely way too large, so start by setting it to 0.1 or even lower … </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 27.01.2022 um 08:00 schrieb Zac Smith <<a href="mailto:qingxinzhang6@gmail.com" class="">qingxinzhang6@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class="">
Dear all,<div class="">I'm trying to geo optimization of a structure of CuFeO2. But the output file always show "SCF run NOT converged". The input file and output file have been attached.</div><div class="">
<div class=""> <br class=""></div><div class="">What can I do to avoid it? I am looking forward to comments and suggestions from all of you.Thanks a lot for reading.</div><div class=""><div class=""><br class=""></div><div class=""> Best regards.</div></div>
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<span id="cid:9c677874-33a7-4592-b629-749d7eb841db"><CuFeO2.inp></span><span id="cid:cd73e8b2-c7f0-456f-860a-df4a74f765e0"><CuFeO2.out></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class="">
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