[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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