[CP2K-user] [CP2K:21882] How to Perform Hybrid Functional Calculations on La2O3 and CeO2 without ADMM?

[yis...@163.com]

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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