Strange discrepancy between versions when running SIESTA-TB2J tutorial
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Espen Sagvolden
Oct 27, 2025, 8:54:18 AM (6 days ago) Oct 27
to TB2J
Dear He Xu,
I want to run TB2J in conjunction with SIESTA. On our HPC we have SIESTA 4.1.5 and SIESTA 5.2.2, both installed by the administrators. I have run the files in Exercise 1 of the tutorial on linking SIESTA and TB2J ( https://docs.siesta-project.org/projects/siesta/en/school-2021/tutorials/tb2j/#lkag ). I am using the input files as is.
I have tried three combinations: SIESTA 4.1.5 + TB2J 0.8.2.0, SIESTA 5.2.2 + TB2J 0.9.12.13, and SIESTA 4.1.5 + TB2J 0.9.12.13. On inspection of the resulting file exchange.out SIESTA 4.1.5 + TB2J 0.8.2.0 gives the same results as on the tutorial webpage, but the exchange coefficients on the other two cases are qualitatively different. Any help would be much appreciated.
Best regards,
I want to run TB2J in conjunction with SIESTA. On our HPC we have SIESTA 4.1.5 and SIESTA 5.2.2, both installed by the administrators. I have run the files in Exercise 1 of the tutorial on linking SIESTA and TB2J ( https://docs.siesta-project.org/projects/siesta/en/school-2021/tutorials/tb2j/#lkag ). I am using the input files as is.
I have tried three combinations: SIESTA 4.1.5 + TB2J 0.8.2.0, SIESTA 5.2.2 + TB2J 0.9.12.13, and SIESTA 4.1.5 + TB2J 0.9.12.13. On inspection of the resulting file exchange.out SIESTA 4.1.5 + TB2J 0.8.2.0 gives the same results as on the tutorial webpage, but the exchange coefficients on the other two cases are qualitatively different. Any help would be much appreciated.
Best regards,
Espen Sagvolden
SIESTA 4.1.5 + TB2J 0.8.2.0:
Fe1 Fe1 ( 0, 0, -1) 19.6481 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 19.6481 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( -1, 0, 0) 19.6541 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 19.6560 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 1, 0) 19.6560 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 19.6541 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 19.6628 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 19.6628 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( -1, 0, -1) 12.3904 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 0, -1, -1) 12.3916 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 12.3916 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 12.3904 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 12.3936 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( 1, 1, 0) 12.3936 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) -2.6482 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) -2.6415 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 1, -1, 0) -2.6415 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) -2.6482 ( 3.289, 1.163, -2.014) 4.028
Fe1 Fe1 ( 0, -1, 1) -2.6465 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) -2.6465 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) -2.6541 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) -2.6541 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( -2, -1, -1) -2.6516 (-3.289, -1.163, -2.014) 4.028
Fe1 Fe1 ( -1, -2, -1) -2.6521 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( 1, 2, 1) -2.6521 ( 0.000, 3.488, 2.014) 4.028
Fe1 Fe1 ( 2, 1, 1) -2.6516 ( 3.289, 1.163, 2.014) 4.028
Fe1 Fe1 ( -1, -1, 1) 0.0217 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) 0.0245 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) 0.0236 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) 0.0236 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) 0.0245 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) 0.0217 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -2, 0, -1) 0.0274 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, 0, -2) 0.0254 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) 0.0283 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) 0.0249 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) 0.0249 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( 0, 2, 1) 0.0283 (-2.467, 3.488, 2.014) 4.723
SIESTA 4.1.5 + TB2J 0.9.12.13:
Fe1 Fe1 ( -1, 0, 0) 36.4421 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 36.4421 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 0, -1) 36.4421 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 36.4421 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( 0, 1, 0) 36.4421 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 36.4421 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 36.4465 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 36.4465 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( 0, -1, -1) 50.3549 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 50.3549 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 50.3549 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, -1) 50.3549 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 50.3549 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 1, 0) 50.3549 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) -1.9320 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) -1.9320 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 0, -1, 1) -1.9320 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) -1.9320 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( 1, -1, 0) -1.9320 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) -1.9320 ( 3.289, 1.163, -2.014) 4.028
Fe1 Fe1 ( -2, -1, -1) -1.9305 (-3.289, -1.163, -2.014) 4.028
Fe1 Fe1 ( -1, -2, -1) -1.9305 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) -1.9305 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) -1.9305 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( 1, 2, 1) -1.9305 ( 0.000, 3.488, 2.014) 4.028
Fe1 Fe1 ( 2, 1, 1) -1.9305 ( 3.289, 1.163, 2.014) 4.028
Fe1 Fe1 ( -1, -1, 1) 1.9524 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) 1.9524 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) 1.9524 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) 1.9524 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) 1.9524 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) 1.9524 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) 1.9537 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) 1.9537 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( -2, -1, 0) 1.9537 (-4.111, -2.325, 0.000) 4.723
Fe1 Fe1 ( -2, 0, -1) 1.9537 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, -2, 0) 1.9537 (-0.822, -4.651, 0.000) 4.723
Fe1 Fe1 ( -1, 0, -2) 1.9537 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) 1.9537 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, 2, 1) 1.9537 (-2.467, 3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 0, 2) 1.9537 ( 0.822, -2.325, 4.028) 4.723
Fe1 Fe1 ( 1, 2, 0) 1.9537 ( 0.822, 4.651, 0.000) 4.723
SIESTA 4.1.5 + TB2J 0.8.2.0:
Fe1 Fe1 ( 0, 0, -1) 19.6481 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 19.6481 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( -1, 0, 0) 19.6541 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 19.6560 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 1, 0) 19.6560 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 19.6541 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 19.6628 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 19.6628 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( -1, 0, -1) 12.3904 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 0, -1, -1) 12.3916 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 12.3916 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 12.3904 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 12.3936 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( 1, 1, 0) 12.3936 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) -2.6482 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) -2.6415 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 1, -1, 0) -2.6415 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) -2.6482 ( 3.289, 1.163, -2.014) 4.028
Fe1 Fe1 ( 0, -1, 1) -2.6465 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) -2.6465 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) -2.6541 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) -2.6541 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( -2, -1, -1) -2.6516 (-3.289, -1.163, -2.014) 4.028
Fe1 Fe1 ( -1, -2, -1) -2.6521 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( 1, 2, 1) -2.6521 ( 0.000, 3.488, 2.014) 4.028
Fe1 Fe1 ( 2, 1, 1) -2.6516 ( 3.289, 1.163, 2.014) 4.028
Fe1 Fe1 ( -1, -1, 1) 0.0217 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) 0.0245 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) 0.0236 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) 0.0236 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) 0.0245 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) 0.0217 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -2, 0, -1) 0.0274 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, 0, -2) 0.0254 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) 0.0283 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) 0.0249 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) 0.0249 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( 0, 2, 1) 0.0283 (-2.467, 3.488, 2.014) 4.723
SIESTA 4.1.5 + TB2J 0.9.12.13:
Fe1 Fe1 ( -1, 0, 0) 36.4421 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 36.4421 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 0, -1) 36.4421 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 36.4421 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( 0, 1, 0) 36.4421 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 36.4421 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 36.4465 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 36.4465 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( 0, -1, -1) 50.3549 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 50.3549 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 50.3549 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, -1) 50.3549 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 50.3549 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 1, 0) 50.3549 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) -1.9320 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) -1.9320 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 0, -1, 1) -1.9320 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) -1.9320 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( 1, -1, 0) -1.9320 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) -1.9320 ( 3.289, 1.163, -2.014) 4.028
Fe1 Fe1 ( -2, -1, -1) -1.9305 (-3.289, -1.163, -2.014) 4.028
Fe1 Fe1 ( -1, -2, -1) -1.9305 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) -1.9305 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) -1.9305 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( 1, 2, 1) -1.9305 ( 0.000, 3.488, 2.014) 4.028
Fe1 Fe1 ( 2, 1, 1) -1.9305 ( 3.289, 1.163, 2.014) 4.028
Fe1 Fe1 ( -1, -1, 1) 1.9524 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) 1.9524 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) 1.9524 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) 1.9524 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) 1.9524 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) 1.9524 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) 1.9537 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) 1.9537 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( -2, -1, 0) 1.9537 (-4.111, -2.325, 0.000) 4.723
Fe1 Fe1 ( -2, 0, -1) 1.9537 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, -2, 0) 1.9537 (-0.822, -4.651, 0.000) 4.723
Fe1 Fe1 ( -1, 0, -2) 1.9537 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) 1.9537 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, 2, 1) 1.9537 (-2.467, 3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 0, 2) 1.9537 ( 0.822, -2.325, 4.028) 4.723
Fe1 Fe1 ( 1, 2, 0) 1.9537 ( 0.822, 4.651, 0.000) 4.723
SIESTA 5.2.2 + TB2J 0.9.12.13:
Fe1 Fe1 ( -1, 0, 0) 4.4417 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 4.4417 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 0, -1) 4.4417 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 4.4417 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( 0, 1, 0) 4.4417 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 4.4417 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 4.4461 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 4.4461 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( 0, -1, -1) 16.2625 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 16.2625 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 16.2625 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, -1) 16.2625 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 16.2625 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 1, 0) 16.2625 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) 1.2145 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) 1.2145 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 0, -1, 1) 1.2145 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) 1.2145 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( 1, -1, 0) 1.2145 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) 1.2145 ( 3.289, 1.163, -2.014) 4.028
Fe1 Fe1 ( -2, -1, -1) 1.2154 (-3.289, -1.163, -2.014) 4.028
Fe1 Fe1 ( -1, -2, -1) 1.2154 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) 1.2154 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) 1.2154 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( 1, 2, 1) 1.2154 ( 0.000, 3.488, 2.014) 4.028
Fe1 Fe1 ( 2, 1, 1) 1.2154 ( 3.289, 1.163, 2.014) 4.028
Fe1 Fe1 ( -1, -1, 1) -1.1322 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) -1.1322 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) -1.1322 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) -1.1322 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) -1.1322 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) -1.1322 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) -1.1313 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) -1.1313 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( -2, -1, 0) -1.1313 (-4.111, -2.325, 0.000) 4.723
Fe1 Fe1 ( -2, 0, -1) -1.1313 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, -2, 0) -1.1313 (-0.822, -4.651, 0.000) 4.723
Fe1 Fe1 ( -1, 0, -2) -1.1313 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) -1.1313 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, 2, 1) -1.1313 (-2.467, 3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 0, 0) 4.4417 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 4.4417 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 0, -1) 4.4417 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 4.4417 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( 0, 1, 0) 4.4417 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 4.4417 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 4.4461 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 4.4461 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( 0, -1, -1) 16.2625 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 16.2625 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 16.2625 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, -1) 16.2625 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 16.2625 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 1, 0) 16.2625 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) 1.2145 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) 1.2145 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 0, -1, 1) 1.2145 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) 1.2145 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( 1, -1, 0) 1.2145 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) 1.2145 ( 3.289, 1.163, -2.014) 4.028
Fe1 Fe1 ( -2, -1, -1) 1.2154 (-3.289, -1.163, -2.014) 4.028
Fe1 Fe1 ( -1, -2, -1) 1.2154 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) 1.2154 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) 1.2154 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( 1, 2, 1) 1.2154 ( 0.000, 3.488, 2.014) 4.028
Fe1 Fe1 ( 2, 1, 1) 1.2154 ( 3.289, 1.163, 2.014) 4.028
Fe1 Fe1 ( -1, -1, 1) -1.1322 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) -1.1322 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) -1.1322 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) -1.1322 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) -1.1322 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) -1.1322 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) -1.1313 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) -1.1313 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( -2, -1, 0) -1.1313 (-4.111, -2.325, 0.000) 4.723
Fe1 Fe1 ( -2, 0, -1) -1.1313 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, -2, 0) -1.1313 (-0.822, -4.651, 0.000) 4.723
Fe1 Fe1 ( -1, 0, -2) -1.1313 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) -1.1313 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, 2, 1) -1.1313 (-2.467, 3.488, 2.014) 4.723
Xu He
Oct 28, 2025, 11:31:08 AM (5 days ago) Oct 28
to TB2J
Hello,
Indeed a bug was introduced in this version. A algorithm to find the energy range for the integration over the energy is non-optimal for some cases, and can fail for wide-band structures, and Fe is in this case.
Please upgrade to the latest version 0.9.12.15 to see if the results are now correct. It will be still a slightly different from the initial result due to some optimization of the algorithm.
Best regards,
Best regards,
HeXu
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