<div>Hi,</div><div><br /></div><div>Currently in develop branch of CP2K, OT with k-points has been available.</div><div><br /></div><div>For <span>diagonalization, you can try Kerker mixing with common settings:</span></div><div><span><br /></span></div><div><span>```</span></div><div> &MIXING<br /> METHOD KERKER_MIXING<br /> ALPHA 0.4<br /> BETA 1.6<br /> ALPHA_MAG 1.0<br /> BETA_MAG 0.0<br /> NBROYDEN 8<br /> &END MIXING</div><div><span>```</span></div><div><span><br /></span></div><div><span>Alternatively you can try ADIIS but it usually spends much more steps than common density mixing schemes.</span></div><div><span><br /></span></div><div><span>Regards,</span></div><div><span>SY</span></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2026年8月31日星期一 UTC+8 17:09:22<milk milk> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<p><span>Dear </span><font size="3" face="Sans Serif" color="#000000">colleagues</font>
<span>,</span></p><p><span>I am trying to optimize an Fe₂O₃/Co₃O₄ heterojunction structure using diagonalization, but I have been unable to achieve SCF convergence despite many attempts.</span></p><p><span>I have tested several different MIXING METHOD settings and also increased the electronic smearing temperature from 300 K to 1000 K. </span>
<span> I have set &BS for Fe, Co and O. And I set DFT+U for Fe and Co.</span> <span>However, the SCF residual still only decreases to around 0.1 and does not converge further.</span></p><p><span>Apart from switching to the OT method, are there any other approaches or SCF settings that I could try to improve the convergence for this system?</span></p><p><span>I have attached my input file for reference. Any suggestions or advice would be greatly appreciated.</span></p><p><span>Best regards,</span></p><p><span>Milk</span></p>
<br></blockquote></div>
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