I changed to NUMERICAL stress tensor, then it converged after 26 OPTIMIZATION STEPs<div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, February 21, 2022 at 9:49:37 AM UTC+8 robinz...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear All,<div>     I'm using the SCAN functional to perform direct cell optimization on Hematite Bulk System. I found that the optimization step size numerically decrease to zero while the pressure and forces are still large. This system is converged in 5 or 6 steps for PBE/ PBE+U/ HSE06(with alpha=12) functional. Is the problem from SCAN Functional or the implementation of only kinetic energy density (<a href="https://github.com/cp2k/cp2k/issues/1948" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://github.com/cp2k/cp2k/issues/1948&source=gmail&ust=1646204716149000&usg=AFQjCNFjbBaRNTSAp-2Hqzd8Ki6gwjMezw">https://github.com/cp2k/cp2k/issues/1948</a>)</div><div><br></div><div>Below are my attachments for input, output</div></blockquote></div>

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