Hi ..<div><br /></div><div>Have you already tried to increase the maximum number of SCF iterations?</div><div>Regards</div><div>Marcella</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, October 31, 2024 at 5:46:32 AM UTC+1 l13d...@163.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;"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div style="margin:0">Dear cp2k Experts,</div><div style="margin:0"><br></div><div style="margin:0"><div style="margin:0">i wan to Optimation Ni111slab,It is used for amino adsorption energy test,144 atoms.The nickel magnetic moment is 1.The optional multiplicity is 145.Open UKS、Smear.use RevPbe+D3(bj),CUTOFF 650,REL_CUTOFF 55,ALPHA 0.4,NBROYDEN 12.the Scf have a convergent trend, but rebound.I'm using the cp2k 2024.1 version.It is not known in terms of which parameters need to be modified.Hope to get some suggestions to make the calculation go smoothly.</div><div style="margin:0"><br></div><div style="margin:0">Thanks,everyone</div><div style="margin:0">A new cp2k user.</div></div></div><img style="width:1px;min-height:1px" src="https://ci6.googleusercontent.com/proxy/0Nf-W5eumt97i9_jjTYR0HOIsqBgmCiXsGTUd7x0-BLarPAFMU1KPlQ2qMJeEQ5JZQZfthJUSD9fSTUSLKoqZCvDrV49H2__wBU-IiH_JcLl0ngs_Adivdr_bpZITl01p5-VwXcnF4kzKLDPpBDbX-dxsLrPm4ZRjmjZ2uZ6nOiU=s0-d-e1-ft#https://count.mail.163.com/beacon/webmail.gif?type=webmail_mailtrace&guid=pre_85820cbcd81f25cb68019c72746733ec"></blockquote></div>

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