[CP2K-user] [CP2K:22174] Re: SCF converges more slowly as AIMD progresses, but resets when restarting

[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.

在2026年4月9日星期四 UTC+8 19:18:49<Yinyu chan> 写道：

> 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
>

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