TB2J-abacus question

[matphy1]

I used abacus 3.8.3 to calculate the non-collinear system, and after using lcao-based group calculation, I encountered such an error when running TB2J. The system has 12 magnetic atoms and the magnetic moments are non-collinear. What is the reason? Can you help me analyze it? thank you

This is the log file:

TB2J version 0.9.0.1 Copyright (C) 2018-2024 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.

Traceback (most recent call last): File "/home/mat/apps/anaconda3/bin/abacus2J.py", line 151, in run_abacus2J() File "/home/mat/apps/anaconda3/bin/abacus2J.py", line 132, in run_abacus2J gen_exchange_abacus( File "/home/mat/apps/anaconda3/lib/python3.11/site-packages/TB2J/abacus/gen_exchange_abacus.py", line 38, in gen_exchange_abacus parser = AbacusParser(outpath=outpath, spin=None, binary=binary) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/mat/apps/anaconda3/lib/python3.11/site-packages/TB2J/abacus/abacus_wrapper.py", line 125, in init self.read_atoms() File "/home/mat/apps/anaconda3/lib/python3.11/site-packages/TB2J/abacus/abacus_wrapper.py", line 147, in read_atoms self.atoms = read_abacus(path1) ^^^^^^^^^^^^^^^^^^ File "/home/mat/apps/anaconda3/lib/python3.11/site-packages/ase/utils/init.py", line 577, in iofunc obj = func(fd, *args, **kwargs) ^^^^^^^^^^^^^^^^^^^^^^^^^ File "/home/mat/apps/anaconda3/lib/python3.11/site-packages/TB2J/abacus/stru_api.py", line 810, in read_abacus atom_block = np.array(atom_block) ^^^^^^^^^^^^^^^^^^^^ ValueError: setting an array element with a sequence. The requested array has an inhomogeneous shape after 1 dimensions. The detected shape was (21,) + inhomogeneous part.

[mailhexu]

Hi, Could you try with the latest version of TB2J? non-collinear spin was not supported in version 0.9.0.1. Best, HeXu