the projection band contributions of the spin operator Sz with SOC

[github-xuxue]

Background

Can ABACUS output the projection band contributions of the spin operator Sz under spin-orbit coupling, similar to what VASPKIT-213 provides?

Describe the solution you'd like

could pyatb can add this feature when do the fat band?

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 question, we will give you an answer soon.

[jingan-181]

PyATB can currently output orbital-projected weights of the spin texture. However, the corresponding plotting script has not been finalized yet. This functionality will be implemented and released in an upcoming update of pyatb within the next few weeks.