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!
Jürg Hutter
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
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