Misleading warnings for pseudopotentials with semi-core electrons as valance

[zhubonan]

Background

Pseudopotentials with semi-core electrons are quite common for many elements to improve the accuracy and transferability such as transition metals. However, they cause a warning to be printed in the STDOUT at the start of the calculation which can be a bit misleading for inexperienced user.

Example output:

 Warning: the number of valence electrons in pseudopotential > 3 for Ac: [Rn] 6d1 7s2
 Pseudopotentials with additional electrons can yield (more) accurate outcomes, but may be less efficient.
 If you're confident that your chosen pseudopotential is appropriate, you can safely ignore this warning.

Describe the solution you'd like

With most tested pseudopotentials "sets" such as SSSP, pseudo-dojo there are actually only a single potential for each element. I think this warning can be safely removed.

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.

[mohanchen]

Thanks for raising this issue. Originally, we received numerous complaints regarding the significant performance gap between XXX package and ABACUS, with XXX package reported to run much faster. After a thorough investigation, we identified that in most cases, users were employing norm-conserving pseudopotentials with a larger number of valence electrons than those used in VASP simulations. This discrepancy led to unfair comparisons and consequently biased conclusions. In light of this situation, we advise users to exercise caution when working with pseudopotentials that incorporate a high electron count.

[zhubonan]

Ah I see, VASP's wiki actually recommend using potentials with semi-core electron as valance for many elements... So the users were actually not following 😂.