Inquiry on Stable TB2J Version and Role of Anisotropy in Tc Determination

[Iram Bel]

Hi,
I am planning to use VAMPIRE to compute the magnetization as a function of temperature, as well as the Curie temperature. I would like to know which stable version of TB2J is recommended to avoid compatibility issues between TB2J and VAMPIRE. I downloaded the latest release (TB2J == 0.9.12.17), but it failed due to an error when reading the Wannier Hamiltonians.

I also have a second question:
If I compute M(T) and the Curie temperature without including magnetic anisotropy, will the Curie temperature still be accurate, or is anisotropy strictly required for reliable results?

Thank you !

Kind regards,
Iram

[Iram Bel]

I share the traceback :

B2J version 0.9.12.17

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.


Reading atomic structure from file /home/st10/C/Calc/Calcul_new/TB2J/POSCAR.
Reading Wannier90 hamiltonian: spin up.
Reading Wannier90 hamiltonian: spin down.
Starting to calculate exchange.
Traceback (most recent call last):
  File "/home/st0/miniconda3/envs/magenv/lib/python3.10/site-packages/TB2J/scripts//wann2J.py", line 101, in <module>
    run_wann2J()
  File "/home/stage10/miniconda3/envs/magenv/lib/python3.10/site-packages/TB2J/scripts//wann2J.py", line 72, in run_wann2J
    gen_exchange(
  File "/home/stage10/miniconda3/envs/magenv/lib/python3.10/site-packages/TB2J/interfaces/wannier90_interface.py", line 43, in __init__
    super().__init__(atoms, tbmodels, basis, colinear=colinear, **kwargs)
  File "/home/st0/miniconda3/envs/magenv/lib/python3.10/site-packages/TB2J/interfaces/manager.py", line 11, in __init__
    exchange = ExchangeClass(tbmodels=models, atoms=atoms, basis=basis, **kwargs)
  File "/home/stage10/miniconda3/envs/magenv/lib/python3.10/site-packages/TB2J/exchange.py", line 29, in __init__
    self.set_tbmodels(tbmodels)
  File "/home/stminiconda3/envs/magenv/lib/python3.10/site-packages/TB2J/exchangeCL2.py", line 26, in set_tbmodels
    self.Gup = TBGreen(
  File "/home/s10/miniconda3/envs/magenv/lib/python3.10/site-packages/TB2J/green.py", line 133, in __init__
    self._prepare_eigen()
  File "/home/s/miniconda3/envs/magenv/lib/python3.10/site-packages/TB2J/green.py", line 234, in _prepare_eigen
    for ik, result in enumerate(results):
  File "/home/miniconda3/envs/magenv/lib/python3.10/site-packages/HamiltonIO/wannier/wannier_hamiltonian.py", line 219, in HSE_k
    H = self.gen_ham(tuple(kpt), convention=convention)
  File "/home/sminiconda3/envs/magenv/lib/python3.10/site-packages/HamiltonIO/wannier/wannier_hamiltonian.py", line 199, in gen_ham
    phase = np.exp(self.R2kfactor * np.dot(k, R)) / self.R_degens[iR]
IndexError: index 55 is out of bounds for axis 0 with size 55

[Xu He]

Hello, 

Can you upgrade to the most recent version and try again? Thanks. 

Best regards, 

HeXu

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