[CP2K-user] [CP2K:21738] scf convergence error with large systems

[Que Zhu]

sorry,I can not open the geom.cell file.Can you find me the cif file and
output file ,such log or cp2k.out?

yaoca... at gmail.com <yaocanglang at gmail.com> 于2025年8月13日周三 15:30写道：

> Dear cp2k developers and users:
> I find that when I was calculating a large system, in this example, 744
> atoms, the scf convergence always failed, no matter how I tried with
> cutoff, minimizer ...
> However, when I use a smaller system (same elements but fewer atoms), the
> convergence is fine.
> My input file and geometry file are pasted below.
> Please help me if you have any experience with similar problems, thank you![image:
> convergence.png]
>
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