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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US">Hi ?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Did you try BFGS instead of L-BFGS already. L-BFGS can get stuck for flat potential energy surfaces.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Best<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt;mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<b><span style="color:black">From: </span></b><span style="color:black">cp2k@googlegroups.com <cp2k@googlegroups.com> on behalf of
</span><span lang="EN-GB" style="font-family:"MS Gothic";color:black">唐永</span><span lang="EN-GB" style="font-family:"PingFang TC",sans-serif;color:black">华</span><span style="color:black"> <tangyonghua7@gmail.com><br>
<b>Date: </b>Friday, 16 May 2025 at 05:57<br>
<b>To: </b>cp2k <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:21469] convergence problem of a 450-atom surface system using the L-BFGS optimization<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><span style="font-family:"Segoe UI",sans-serif">The convergence issue of the 450-atom surface system using the L-BFGS optimization method: After employing L-BFGS, the following result is always reported. Even
after setting higher values for parameters </span>WANTED_PROJ_GRADIENT<span style="font-family:"Segoe UI",sans-serif"> and
</span>WANTED_REL_F_ERROR<span style="font-family:"Segoe UI",sans-serif">, the problem persists. Are there any better solutions to make the system converge according to the criteria we have set?</span><o:p></o:p></p>
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<img width="523" height="566" style="width:5.4479in;height:5.8958in" id="_x0000_i1025" src="cid:33318ea1-e23c-47de-83c5-d526272b1180"></span><o:p></o:p></p>
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