I've been using CP2K recently to study the adsorption of OER intermediates on the RuO₂ (110) surface, but I’m running into some SCF convergence issues and would appreciate any input on whether my setup might be problematic. The system is a RuO₂ (110) surface modeled with three layers — the bottom layer is fixed during the calculation, while the top two are relaxed. I'm using diagonalization for the SCF method. For the clean surface (*) and the *O intermediate, SCF converges without any issues. However, once I introduce H-containing intermediates like *OH and *OOH, the SCF becomes extremely slow and often oscillates without converging at all. I've tried increasing MAX_SCF to 500, set Alpha to 0.1, and switched the optimizer to CG, but the results are still not ideal. Since the system is metallic, I didn't use the OT method. So far, each of these steps has taken over a day to compute. By comparison, when I ran the same model with VASP, SCF usually converged within a day, so I'm not seeing the expected efficiency advantage from CP2K. I'm wondering if there’s anything in my current setup that looks off, or if anyone has suggestions for improving SCF convergence efficiency in this type of system? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/fc640940-7c53-4cd0-a4e2-64a5d92aec81n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/fc640940-7c53-4cd0-a4e2-64a5d92aec81n%40googlegroups.com</a>.