Inquiry About abacus2J and DMI Support in TB2j v0.9.9.2

[chao zhou]

Dear Dr. Xu,

I hope you are well. I noticed that TB2j recently released version 0.9.9.2, with a major update planned for next month. When running abacus2J in the new version, I encountered the following error:

Traceback (most recent call last):

  File "/home/czhou/.conda/envs/tb2j/bin/abacus2J.py", line 58, in <module>

    run_abacus2J()

  File "/home/czhou/.conda/envs/tb2j/bin/abacus2J.py", line 49, in run_abacus2J

    nproc=args.nproc,

          ^^^^^^^^^^

AttributeError: 'Namespace' object has no attribute 'nproc'

It appears related to parallel execution parameters. I have attempted to pass options like --nproc (or analogous flags) but without success. Meanwhile, wannier2J works as expected in the same environment. Could you clarify whether the way to specify the number of processes or parallel settings for abacus2J has changed in v0.9.9.2? If there are new option names or invocation patterns, I would appreciate an example of the correct usage.

Additionally, does the current or upcoming version support a one-shot DMI calculation ？

Thank you very much for your ongoing development and maintenance of TB2j. I look forward to your advice.

Chao Zhou

[Xu He]

Thanks for reporting the problem about nproc, it is now fixed. 

The one-shot DMI is  implemented but it requires the DFT code to implement the splitting of the SOC part from the other parts of the Hamiltonian. Currently this is only in a non-official branch of SIESTA. 

Likely this will to be merged in the main git branch of SIESTA soon. 

Best regards, 

HeXu