Persistent issue with the downfolding module

[Khaled Badawy]

Dear HeXu

I previously reported an issue with the script TB2J_downfold.py. I believe now there is another error from the code 

TB2J version 0.9.12.7
Copyright (C) 2018-2025  TB2J group.
This software is distributed with the 2-Clause BSD License, without any warranty. For more details, see the LICENSE file delivered with this software.


Input path: TB2J_results
Output path: TB2J_results_downfold
Magnetic cation elements: ['Cr']
Ligand elements: ['Se']
k-mesh: [5, 5, 5]
Downfolding method: Lowdin
Downfolding only isotropic part: False
Begining downfolding the exchange parameters:
Using method: Lowdin
Traceback (most recent call last):
  File "/home/kunet.ae/100059713/.local/bin/TB2J_downfold.py", line 5, in <module>
    from TB2J.scripts.TB2J_downfold import main
  File "/home/kunet.ae/100059713/.local/lib/python3.9/site-packages/TB2J/scripts/TB2J_downfold.py", line 97, in <module>
    main()
  File "/home/kunet.ae/100059713/.local/lib/python3.9/site-packages/TB2J/scripts/TB2J_downfold.py", line 85, in main
    JDownfolder_pickle(
  File "/home/kunet.ae/100059713/.local/lib/python3.9/site-packages/TB2J/Jdownfolder.py", line 162, in __init__
    Jd, Rlist = self._downfold(**kwargs)
  File "/home/kunet.ae/100059713/.local/lib/python3.9/site-packages/TB2J/Jdownfolder.py", line 204, in _downfold
    Jd, Rlist = d.get_JR()
  File "/home/kunet.ae/100059713/.local/lib/python3.9/site-packages/TB2J/Jdownfolder.py", line 61, in get_JR
    Jq_downfolded[iq] = self.downfold_oneq(Jq)
ValueError: could not broadcast input array from shape (8,8) into shape (24,24)

[Xu He]

Hello, 

Thanks for reporting. 

It is now fixed in version 0.9.12.8. 

Best regards, 

HeXu