The "Cholesky decompose failed" error occurs when employing an ECP pseudopotential for calculations involving periodic systems.
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yis...@163.com
Oct 24, 2025, 9:34:04 AM (5 days ago) Oct 24
to cp2k
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,
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
Que Zhu
Oct 28, 2025, 2:23:53 AM (yesterday) Oct 28
to cp...@googlegroups.com
I recommend you try using DZVP-MOLOPT-SR-GTH.
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