[CP2K-user] [CP2K:22185] Re: SCF converges more slowly as AIMD progresses, but resets when restarting

[Marcella Iannuzzi]

Hi 

you have a bigger problem than the time to convergence. 
At restart there is a clear jump in energy, indicating that the dynamics is 
restarting from a different state.
Regards
Marcella

On Wednesday, April 15, 2026 at 10:55:10 AM UTC+2 mayso... at gmail.com wrote:

> 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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