[CP2K-user] [CP2K:21916] The "Cholesky decompose failed" error occurs when employing an ECP pseudopotential for calculations involving periodic systems.

[yis...@163.com]

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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