[CP2K-user] [CP2K:21652] Help Needed: CP2K SCF Convergence Issues on RuO₂ (110) Surface with OER Intermediates

[HackerBean]

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?

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