Good Pseudopotentials and orbitals are needed for the element Gd (How to choose pseudopotential from ABACUS Pseudopot-Nao Square)

[hongriTianqi]

Background

I checked https://kirk0830.github.io/ABACUS-Pseudopot-Nao-Square/pseudopotential/results/2024-04-30/Gd.html

Thanks for @kirk0830

Describe the solution you'd like

I will generate and test orbitals for this element.

Task list only for developers

• [ ] Notice possible changes of behavior
• [ ] Explain the changes of codes in core modules of ESolver, HSolver, ElecState, Hamilt, Operator or Psi

Notice Possible Changes of Behavior (Reminder only for developers)

No response

Notice any changes of core modules (Reminder only for developers)

No response

Notice Possible Changes of Core Modules (Reminder only for developers)

No response

Additional Context

No response

Task list for Issue attackers (only for developers)

• [ ] Review and understand the proposed feature and its importance.
• [ ] Research on the existing solutions and relevant research articles/resources.
• [ ] Discuss with the team to evaluate the feasibility of implementing the feature.
• [ ] Create a design document outlining the proposed solution and implementation details.
• [ ] Get feedback from the team on the design document.
• [ ] Develop the feature following the agreed design.
• [ ] Write unit tests and integration tests for the feature.
• [ ] Update the documentation to include the new feature.
• [ ] Perform code review and address any issues.
• [ ] Merge the feature into the main branch.
• [ ] Monitor for any issues or bugs reported by users after the feature is released.
• [ ] Address any issues or bugs reported by users and continuously improve the feature.

[kirk0830]

Unfortunately for Gd, none of norm-conserving pseudopotential works well in Gd metallic crystal EOS test, this is because metallic crystal may explicitly need the valence treatment of semicore or near-core electrons, but ecutwfc would be extremely high for pseudopotential with f electrons. Based on this, two kinds of pseudopotentials are here:

• for those whose names with "f--core" and "3plus", are constructed based on ionic state, and f-electrons NOT VALENCE TREATED, so deficit in metallic bond description
• for the rest, GTH_POTENTIALS_LnPP1 explicitly treat f-electron, similarly the PD04(sp), need high ecutwfc because they are very rigid/hard.

Here is the file of PD04(sp), good luck: Gd-sp.PD04.PBE.zip