SCF converges more slowly as AIMD progresses, but resets when restarting

[Yinyu chan]

Dear CP2K community,

I'am a new user of CP2K(v2026.1) and I'm running an AIMD simulation of a metal-electrolyte interface (Au-Pd alloy/NaCl(aq)) with electric field.

However, I encountered an issue where the SCF starts fast but then becomes slow, as shown in the *ener file. But when I restarted the AIMD at steps 5000(SCF_GUESS RESTART) and 5378(SCF_GUESS ATOMIC), the SCF convergence starts fast again, but then becomes slow once more. I would like to know whether this phenomenon is normal, and how to keep the SCF convergence fast during the AIMD. 

I've attached the inputs and outputs for reference. I would appreciate it if anyone could offer suggestions on this issue.

Thank you for your time and support.

Best regards,

Yinyu Chan

[Shiyang Wang (W0728)]

Hi,

I have doubt if your system is fit for OT method; it looks like to be metal-based and may require smearing.

[Yinyu chan]

Hi,

Thanks for your reply!

Actually, the input settings follow a JACS Au paper on the Au/NaCl interface without smearing. And OT method is required for applying periodic external electric fields. I suspect the slow SCF convergence is related to the use of historical information in cp2k, but i haven't found any useful info on it so far.

Best regards,

Yinyu

[Shiyang Wang (W0728)]

You can consider using an alternative preconditioner, such as FULL_ALL, and see how it goes.