[CP2K-user] [CP2K:22183] Re: SCF converges more slowly as AIMD progresses, but resets when restarting

[Yinyu chan]

Hi,

It doesn't seem to work. I wonder if restarting the AIMD every 
certain number of steps yields the normal results. If so, simulations can 
be accelerated in this manner.

在2026年4月13日星期一 UTC+8 20:53:24<Shiyang Wang (W0728)> 写道：

> 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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