[CP2K-user] [CP2K:22179] Re: SCF converges more slowly as AIMD progresses, but resets when restarting

[Shiyang Wang (W0728)]

You can consider using an alternative preconditioner, such as FULL_ALL, and 
see how it goes.
在2026年4月13日星期一 UTC+8 15:42:44<Yinyu chan> 写道：

> 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
> 在2026年4月10日星期五 UTC+8 15:44:09<Shiyang Wang (W0728)> 写道：
>
>> 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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