[CP2K-user] [CP2K:21915] Inquiry about SCF Convergence Issues with the Diagonalization Method in CP2K

[yis...@163.com]

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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