PBEsol doesn't work with D3_0

[xintianwangwendy]

Background

ABACUS currently does not have built-in DFT-D3(zero damping) (d3_0) parameters for the PBEsol functional, resulting in a warning when using:

dft_functional  pbesol
vdw_method      d3_0

error: ModuleHamiltGeneral::ModuleVDW::DFTD3::_search warning :
XC (pbesol)'s DFT-D3(zero) parameters not found

Describe the solution you'd like

Add DFT-D3(0) parameters for PBEsol to the built-in parameter database :)

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 the issue! We will look into the issue.

[kirk0830]

Thanks for advice, I will work on it soon. For a quick solution, if you can find the s6, s8, a1 and a2 parameters for PBEsol, you can specify those parameters in INPUT by following our on-line documentation, see parameters like vdw_s6.

Regards.

[kirk0830]

@xintianwangwendy hi, I double-checked the library of d3 (simple-d3), there is not zero-damping d3 parameter for PBEsol functional:

https://github.com/dftd3/simple-dftd3/blob/86dcf336a14a8a06c27274a13b264026874daa4d/assets/parameters.toml#L148

But the BJ-damping is available, so you can try

dft_functional pbesol
vdw_method d3_bj

[jeanwsr]

@xintianwangwendy hi, I double-checked the library of d3 (simple-d3), there is not zero-damping d3 parameter for PBEsol functional:

https://github.com/dftd3/simple-dftd3/blob/86dcf336a14a8a06c27274a13b264026874daa4d/assets/parameters.toml#L148

But the BJ-damping is available, so you can try

dft_functional pbesol
vdw_method d3_bj

simple-dftd3 is quite reliable, it is ok to align with this upstream program if you don't want to bother maintaining the parameters.

However, in this case it's easy to find the d3 zero parameters for PBEsol here or there.

[kirk0830]

@jeanwsr nice, I will support pbesol zero-damping according to the page of Grimme's group~