[CP2K-user] [CP2K:21902] How to Perform Hybrid Functional Calculations on La2O3 and CeO2 without ADMM?

[yis...@163.com]

Thank you for your reply. Your previous answers have resolved all my 
confusion. As a beginner in CP2K, I have one further question: If I want to 
construct ADMM auxiliary basis sets on my own, are there any specific 
examples or websites with relevant tutorials that I could refer to? 
Additionally, could you please briefly explain the main steps for building 
ADMM auxiliary basis sets, as well as how the quality or success of a 
self-constructed auxiliary basis set is typically evaluated?
在2025年10月13日星期一 UTC+8 20:20:52<Jürg Hutter> 写道：

> Hi
>
> For correct calculations you need to have consistent pseudpotentials/basis 
> sets.
> For example
> LnPP1_POTENTIALS / BASIS_MOLOPT_LnPP1 (I would take those)
> or the potentials and basis sets from
> https://www.basissetexchange.org/
>
> At least for Ce you can find more possibilities in the (CP2K) literature.
>
> For HFX/ADMM calculations you need corresponding ADMM basis sets. I would 
> suggest to
> produce your own. Check the atomic code input examples on how to generate 
> a basis and
> follow the advice in the original ADMM paper.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> yis... at 163.com <yis... at 163.com>
> Sent: Wednesday, October 8, 2025 5:24 AM
> To: cp2k
> Subject: [CP2K:21882] How to Perform Hybrid Functional Calculations on 
> La2O3 and CeO2 without ADMM?
>
> Dear CP2K developers and users,
>
> Hello everyone,
>
> I am currently working on the Pourbaix diagram of lanthanide elements and 
> would like to use CP2K to perform hybrid functional calculations for La₂O₃ 
> and CeO₂. However, since there are no default ADMM basis sets available for 
> lanthanides, the calculations are extremely slow—to an extent that is 
> hardly acceptable.
>
> For systems doped with La and Ce, I managed to proceed by using the 
> auxiliary basis sets of La and Ce as the primary basis sets. Although this 
> approach also slows down the calculation, it is still acceptable. However, 
> when it comes to hybrid functional calculations for pure La₂O₃ and CeO₂, 
> the computation becomes practically infeasible.
>
> What should I do in such a situation? I found the def2-SVP basis set on 
> the website https://www.basissetexchange.org/, and I’ve heard that this 
> basis set should be used together with the SDD pseudopotential. May I ask a 
> beginner-level question: where can I download the SDD pseudopotential? Is 
> it the same as the ECP_POTENTIAL pseudopotential provided in the CP2K 
> folder?
>
> I would greatly appreciate any guidance or suggestions from the community. 
> Thank you all in advance for your help!
>
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