<div style="min-height:22px;margin-bottom:8px;">Dear sir,</div><div style="min-height:22px;margin-bottom:8px;"><br /></div><div style="min-height:22px;margin-bottom:8px;">Many thanks for your help that means a lot to me.</div><div style="min-height:22px;margin-bottom:8px;"><br /></div><div style="min-height:22px;margin-bottom:8px;">Best regards,</div><div style="min-height:22px;margin-bottom:8px;">Zhangsheng Shi </div><div style="min-height:22px;margin-bottom:8px;"><br /></div><div id="QQMailSignature" class="mail-footer" aria-hidden="true"><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E6E8EB;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" />发自我的iPhone</div><div id="original-content"><br /><br /><div class="xm_mail_oringinal_describe"><div style="font-size:70%;padding:2px 0;">------------------ Original ------------------</div><div style="font-size:70%;background:#f0f0f0;color:#212121;padding:8px;border-radius:4px"><div><b>From:</b> Krack Matthias <matthias.krack@psi.ch></div><div><b>Date:</b> Fri, Mar 10, 2023 10:25 PM</div><div><b>To:</b> cp2k@googlegroups.com <cp2k@googlegroups.com></div><div><b>Subject:</b> Re: [CP2K:18532] Problem with the convergence of SCCS model</div></div></div><br />
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<p class="MsoNormal">Dear Janson Shi<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Try to reduce RHO_MAX and RHO_MIN, e.g. to 1.0E-4 and 1.0E-5 and use the default derivative method FFT instead of CD5. I suggest also to use the wfn restart file from
the run without SCCS for restart. Activate an &OUTER_SCF using the same EPS_SCF value as in the &SCF section (2.0E-7 for instance) to accelerate the SCF convergence. Set MAX_SCF in the &SCF section to 20 (inner loop iteration steps, after which a new outer
SCF iteration is triggered).<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">HTH<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Matthias<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<b>From: </b>'Janson Shi' via cp2k <cp2k@googlegroups.com><br />
<b>Date: </b>Friday, 10 March 2023 at 05:25<br />
<b>To: </b>cp2k <cp2k@googlegroups.com><br />
<b>Subject: </b>[CP2K:18529] Problem with the convergence of SCCS model<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear sir,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I have stuck in the SCCS model for couple of days to calculate the system of 2D material and H2O molecules. Still, the system is quite difficult to converge. Please give me some
instructions to change some related parameters in the *inp files. By the way, the system can be converged without SCCS model.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Best regards,<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Janson Shi <o:p></o:p></p>
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