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,<div>Yisi Chi</div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion visit <a href="https://groups.google.com/d/msgid/cp2k/c069b228-7e5d-46ff-aa59-c4d73de715a6n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/c069b228-7e5d-46ff-aa59-c4d73de715a6n%40googlegroups.com</a>.