[CP2K-user] [CP2K:21992] Inquiry about SCF Convergence Issues with the Diagonalization Method in CP2K

[yis...@163.com]

Thank you very much
在2025年10月28日星期二 UTC+8 21:28:01<Johann Pototschnig> 写道：

> You can try to increase the cutoffs:
>     &MGRID
>       CUTOFF  400
>       REL_CUTOFF  55
>     &END MGRID
>
> I t can be  helpful to decrease
>  ALPHA
> or change the buffer
> NBROYDEN
>
> On Tuesday, October 28, 2025 at 7:27:57 AM UTC+1 Que Zhu wrote:
>
>> I reviewed your output file and found that Convergence has been 
>> oscillating.
>>
>> yis... at 163.com <yis... at 163.com> 于2025年10月24日周五 21:12写道：
>>
>>> Dear CP2K Developers and Experienced Users,
>>>
>>> Hello everyone,
>>>
>>> I am a beginner with CP2K and am encountering an issue with 
>>> Self-Consistent Field (SCF) convergence when using the diagonalization 
>>> method, even after confirming the correct spin multiplicity for my system.
>>>
>>> To identify the ground state, I first performed a spin multiplicity scan 
>>> using the Orbital Transformation (OT) method. The results confirmed that a 
>>> spin multiplicity of 17 yields the lowest energy for my system.
>>>
>>> Subsequently, I switched to the diagonalization method with k-points to 
>>> perform a geometry optimization. However, I found the SCF procedure to be 
>>> very difficult to converge under this setup.
>>>
>>> I am writing to seek your advice and have attached my input and output 
>>> files for reference. Specifically, I would like to ask:
>>>
>>> Are there any issues with my input file, and is there room for further 
>>> optimization?
>>>
>>> Why does the diagonalization method often struggle with convergence 
>>> compared to the OT method?
>>>
>>> Under what conditions can the convergence speed of the diagonalization 
>>> method be comparable to that of the OT method?
>>>
>>> Any insights, suggestions, or guidance you could provide would be 
>>> greatly appreciated. Thank you for your time and help.
>>>
>>> Best regards,
>>>
>>> Yisi chi 
>>>
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>>>
>>

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