<br />Hello ..<div><br /></div><div>Have you considered to modify some parameters, like the screening parameters and the cutoff for the truncation of the interaction potential?</div><div>Regards</div><div>Marcella</div><div><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, March 24, 2025 at 11:20:40 AM UTC+1 rockerl...@gmail.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;">Hello,<div><br><div>I am trying to calculate the excited state of trigonal Al2O3 with PBE0 functional, while using a PBE converged wavefunction as the initial guess for the PBE0 calculation. Unfortunately, the calculation never converges. But when similar operations are applied to cubic Al2O3, the calculations converge easily.</div><div><div><br></div><div>Why does this happen? What should I do to make the trigonal Al2O3 calculation converge with PBE0 functional?</div></div></div></blockquote></div>
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