[CP2K-user] [CP2K:21926] The "Cholesky decompose failed" error occurs when employing an ECP pseudopotential for calculations involving periodic systems.

[Que Zhu]

I recommend you try using DZVP-MOLOPT-SR-GTH.

yis... at 163.com <yisichi at 163.com> 于2025年10月24日周五 21:41写道：

> Dear CP2K Developers and Experienced Users,
>
> Hello,
>
> I am a beginner with CP2K and have encountered an issue while attempting
> to perform calculations on a lanthanide system. I would greatly appreciate
> your guidance.
>
> My goal is to perform hybrid functional calculations for lanthanide
> elements using well-established Gaussian-type basis sets. In my initial
> test, I started with a pure functional and the def2-SVP basis set. The
> pseudopotential and basis set for La were both obtained from
> https://www.basissetexchange.org/, while the O element was treated with
> an all-electron basis set.
>
> However, during the calculation, the program terminated with the error
> "Cholesky decompose failed". To facilitate analysis, I have attached my
> input file, output file, and the basis set and pseudopotential files used.
>
> I would like to ask the following questions:
>
> What are the potential causes of the "Cholesky decompose failed" error,
> and how can I resolve it by adjusting parameters or settings?
>
> Is it feasible to reliably perform hybrid functional calculations for
> lanthanide elements in CP2K using Gaussian-type basis sets? Are there any
> specific recommendations or known successful examples I could refer to?
>
> Thank you very much for taking the time to read my questions. Any hints or
> suggestions would be extremely helpful.
>
> Sincerely,
> Yisi Chi
>
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