We may rise question like: "is it always to be true that reference structures should have uniformed nspin/number of spin channels?" the answer in principle would be "no".
When generating orbitals of Cobalt, it is found there are different SCF convergence behavior, therefore it is expected to have a "powerful" setting for helping get convergence, although slow, while for easy-converging structures, another INPUT setting that can guarantee SCF converges fast as much as possible might be expected.
Describe the solution you'd like
Therefore, in old version SIAB input, only nbands, nspin and lmaxmax are those for users to modify upon their needs and consideration, for now any INPUT parameters can be adjust for structures, if one has defined value for keyword, it will be overwritten if defined again in "reference_structures" section.
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
commented
7 months ago
Background
We may rise question like: "is it always to be true that reference structures should have uniformed nspin/number of spin channels?" the answer in principle would be "no". When generating orbitals of Cobalt, it is found there are different SCF convergence behavior, therefore it is expected to have a "powerful" setting for helping get convergence, although slow, while for easy-converging structures, another INPUT setting that can guarantee SCF converges fast as much as possible might be expected.
Describe the solution you'd like
Therefore, in old version SIAB input, only nbands, nspin and lmaxmax are those for users to modify upon their needs and consideration, for now any INPUT parameters can be adjust for structures, if one has defined value for keyword, it will be overwritten if defined again in "reference_structures" section.
Task list only for developers
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)