<div dir="ltr">I recommend you try using DZVP-MOLOPT-SR-GTH.</div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr"><a href="mailto:yis...@163.com">yis...@163.com</a> <<a href="mailto:yisichi@163.com">yisichi@163.com</a>> 于2025年10月24日周五 21:41写道：<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear CP2K Developers and Experienced Users,<br><br>Hello,<br><br>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.<br><br>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 <a href="https://www.basissetexchange.org/" target="_blank">https://www.basissetexchange.org/</a>, while the O element was treated with an all-electron basis set.<br><br>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.<br><br>I would like to ask the following questions:<br><br>What are the potential causes of the "Cholesky decompose failed" error, and how can I resolve it by adjusting parameters or settings?<br><br>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?<br><br>Thank you very much for taking the time to read my questions. Any hints or suggestions would be extremely helpful.<br><br>Sincerely,<div>Yisi Chi</div>

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