<div dir="ltr">Hi,<div><br></div><div>did you try using a PBE converged wavefunction as the initial guess for the PBE0 calculation? It is the safest way to run a hybrid functional calculation in these cases.</div><div><br></div><div>Regards - Lucas</div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">El dom, 26 ene 2025 a las 4:13, 'Junyu' via cp2k (<<a href="mailto:cp2k@googlegroups.com">cp2k@googlegroups.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Hello,</div><div><br></div>I am trying to calculate the orbit information of Al2O3 with PBE0 functional. Unfortunately, the calculation never converges. But when similar operations are applied to MgO and SiO2, the calculations converge easily.<div><br></div><div>What should I do to make the Al2O3 calculation converge with PBE0 functional?</div><div><br></div><div><br></div>

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