[CP2K-user] [CP2K:21927] Inquiry about SCF Convergence Issues with the Diagonalization Method in CP2K

[Que Zhu]

I reviewed your output file and found that Convergence has been oscillating.

yis... at 163.com <yisichi 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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