about MAE in TB2J

[chao zhou]

Dear He Xu,

Thank you for your excellent work on TB2J. I’d like to ask a few questions regarding the current implementation of MAE extraction from Abacus:

1. I noticed a small inconsistency between the example and the actual code — in the example, the variable is written as Psis, but the function expects phis. This caused an error until I manually corrected it. Has this been fixed in the latest version?

2. When running python getMAE.py, the execution seems quite slow, especially for denser k-meshes or finer angle sampling. Does the current implementation support parallel computation? If so, what is the recommended way to enable or configure it?

3. Lastly, I observed that the calculated Fermi energy (Efermi) printed during the MAE workflow differs from the Efermi recorded in the runing_scf.log of the Abacus SCF calculation. Could you clarify the origin of this discrepancy, and which value should be used when analyzing the band energy?

Has the MAE workflow with Abacus been considered stable at this stage?

Thanks again for your time and for maintaining this valuable tool.

Best regards,

Chao Zhou

[Xu He]

Hello, 

The MAE part is not yet public (although you can find the functionality within the code) and should not be used in production for the moment. We're still making a lot of changes to it. 

Best regards, 

HeXu

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