<div dir="ltr"><div>Hello Zac</div><div><br></div><div>May be ...</div><div>I have noticed you have both<br></div><div></div><div><br></div><div>    OPTIMIZER BFGS<br>    &CG<br>      MAX_STEEP_STEPS  0<br>      RESTART_LIMIT 9.0E-01<br>    &END CG</div><div><br></div><div>but according to</div><div><div><a href="https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT.html" target="_blank">https://manual.cp2k.org/trunk/CP2K_INPUT/MOTION/GEO_OPT.html</a></div><div>
OPTIMIZER <br></div><div>is either 
BFGS or CG or LBFGS <br></div><div><br></div><div>Victor<br></div><div><br></div><div><br></div>

</div><div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 27, 2022 at 10:00 AM Zac Smith <<a href="mailto:qingxinzhang6@gmail.com" target="_blank">qingxinzhang6@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Dear all,<div>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>
<div>  <br></div><div>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><div><br></div><div> Best regards.</div></div>

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