[CP2K-user] [CP2K:21654] Re: Help Needed: CP2K SCF Convergence Issues on RuO₂ (110) Surface with OER Intermediates

Konstantin Tokarev annulen at gmail.com
Thu Jul 10 23:20:01 UTC 2025



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.

 Hello,

First of all, no matter whether you are using OT or not, you certainly need 
OUTER_SCF.  For example:

      &SCF
         MAX_SCF 20
         EPS_SCF 1E-6
         &OUTER_SCF T
            EPS_SCF 1E-6
            MAX_SCF 128
         &END OUTER_SCF
      &END

Also, have you actually tried using OT with your system? Tweaking its 
options like ENERGY_GAP might be helpful. And if it converges, you can 
restart without OT from resulting wfn file.

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