Strange discrepancy between versions when running SIESTA-TB2J tutorial

Espen Sagvolden

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Oct 27, 2025, 8:54:18 AM10/27/25

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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,

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 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

Xu He

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Oct 28, 2025, 11:31:08 AM10/28/25

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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,

HeXu

Espen Sagvolden

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Nov 2, 2025, 5:45:14 PM11/2/25

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Dear He Xu,

Thank you for your fast reply!

I have now upgraded to TB2J 0.9.12.15 and rerun both the SIESTA 4.1.5 and SIESTA 5.2.2 data with this TB2J version.
However, it appears that it is crashing with an error message:

> siesta2J.py --fdf_fname Fe.fdf --elements Fe --kmesh 7 7 7 --nz 80
Traceback (most recent call last):
File ".local/bin/siesta2J.py", line 3, in <module>
from TB2J.scripts.siesta2J import run_siesta2J
File ".local/lib/python3.11/site-packages/TB2J/scripts/siesta2J.py", line 6, in <module>
from TB2J.interfaces import gen_exchange_siesta
File ".local/lib/python3.11/site-packages/TB2J/interfaces/__init__.py", line 1, in <module>
from .abacus import gen_exchange_abacus
File ".local/lib/python3.11/site-packages/TB2J/interfaces/abacus/__init__.py", line 2, in <module>
from .gen_exchange_abacus import gen_exchange_abacus
File ".local/lib/python3.11/site-packages/TB2J/interfaces/abacus/gen_exchange_abacus.py", line 11, in <module>
from HamiltonIO.abacus import AbacusParser
File ".local/lib/python3.11/site-packages/HamiltonIO/__init__.py", line 3, in <module>
from HamiltonIO.wannier import WannierHam
File ".local/lib/python3.11/site-packages/HamiltonIO/wannier/__init__.py", line 2, in <module>
from .wannier_hamiltonian import WannierHam
File ".local/lib/python3.11/site-packages/HamiltonIO/wannier/wannier_hamiltonian.py", line 13, in <module>
from .myTB import MyTB
ModuleNotFoundError: No module named 'HamiltonIO.wannier.myTB'

Best regards,

Espen Sagvolden

Gavin Abo

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Nov 2, 2025, 9:18:38 PM11/2/25

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File ".local/lib/python3.11/site-packages/HamiltonIO/wannier/wannier_hamiltonian.py", line 13, in <module>
from .myTB import MyTB
ModuleNotFoundError: No module named 'HamiltonIO.wannier.myTB'

Regarding the error message above, if you look in your directory .local/lib/python3.11/site-packages/HamiltonIO/wannier/ on your system, the myTB.py file that contains the myTB module might be missing there.

The myTB.py file seems to be missing from the HamiltonIO (e.g., version 0.2.6) package [1] when installed with pip.

You might be able to download the myTB.py file from [2] and manually add it to that directory (i.e., .local/lib/python3.11/site-packages/HamiltonIO/wannier/myTB.py). Or we likely have to wait until the developer updates the HamiltonIO pip package to fix the issue.

[1] https://pypi.org/project/HamiltonIO

[2] https://github.com/mailhexu/HamiltonIO/tree/main/HamiltonIO/wannier

Kind Regards,

Gavin

TB2J user

Espen Sagvolden

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Nov 3, 2025, 5:40:45 AM11/3/25

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Dear Gavin and HeXu,

Thanks a lot! Works like a charm.

As pointed out by He Xu, there are some discrepancies, but there is a logical decay of the exchange with respect to distance. My present results with the new TB2J are as follows. Please remark if this seems OK.

With SIESTA 5.2.2:

Fe1 Fe1 ( -1, 0, 0) 17.5074 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 17.4924 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 0, -1) 17.5460 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 17.5460 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( 0, 1, 0) 17.4924 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 17.5074 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 17.4575 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 17.4575 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( 0, -1, -1) 11.6846 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 11.6846 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 11.7041 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, -1) 11.7087 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 11.7087 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 1, 0) 11.7041 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) 1.0046 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) 1.0327 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 0, -1, 1) 0.9958 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) 0.9958 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( 1, -1, 0) 1.0327 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) 1.0046 ( 3.289, 1.163, -2.014) 4.028

Fe1 Fe1 ( -2, -1, -1) 1.0534 (-3.289, -1.163, -2.014) 4.028

Fe1 Fe1 ( -1, -2, -1) 1.0542 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) 1.0458 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) 1.0458 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( 1, 2, 1) 1.0542 ( 0.000, 3.488, 2.014) 4.028

Fe1 Fe1 ( 2, 1, 1) 1.0534 ( 3.289, 1.163, 2.014) 4.028

Fe1 Fe1 ( -1, -1, 1) -0.4246 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) -0.4302 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) -0.4237 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) -0.4237 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) -0.4302 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) -0.4246 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) -0.4040 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) -0.4040 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( -2, -1, 0) -0.4052 (-4.111, -2.325, 0.000) 4.723
Fe1 Fe1 ( -2, 0, -1) -0.4025 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, -2, 0) -0.4024 (-0.822, -4.651, 0.000) 4.723
Fe1 Fe1 ( -1, 0, -2) -0.4041 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) -0.3997 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, 2, 1) -0.3997 (-2.467, 3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 0, 2) -0.4041 ( 0.822, -2.325, 4.028) 4.723
Fe1 Fe1 ( 1, 2, 0) -0.4024 ( 0.822, 4.651, 0.000) 4.723
Fe1 Fe1 ( 2, 0, 1) -0.4025 ( 4.111, -1.163, 2.014) 4.723
Fe1 Fe1 ( 2, 1, 0) -0.4052 ( 4.111, 2.325, 0.000) 4.723
Fe1 Fe1 ( -2, -2, -1) -0.3970 (-2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( -2, -1, -2) -0.4098 (-2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( -1, -2, -2) -0.4045 ( 0.822, -2.325, -4.028) 4.723
Fe1 Fe1 ( 1, 2, 2) -0.4045 (-0.822, 2.325, 4.028) 4.723
Fe1 Fe1 ( 2, 1, 2) -0.4098 ( 2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( 2, 2, 1) -0.3970 ( 2.467, 3.488, 2.014) 4.723
Fe1 Fe1 ( -2, 0, 0) 0.4759 (-4.933, 0.000, 0.000) 4.933
Fe1 Fe1 ( 0, -2, 0) 0.4910 ( 1.644, -4.651, 0.000) 4.933
Fe1 Fe1 ( 0, 0, -2) 0.4796 ( 1.644, 2.325, -4.028) 4.933
Fe1 Fe1 ( 0, 0, 2) 0.4796 (-1.644, -2.325, 4.028) 4.933
Fe1 Fe1 ( 0, 2, 0) 0.4910 (-1.644, 4.651, 0.000) 4.933
Fe1 Fe1 ( 2, 0, 0) 0.4759 ( 4.933, 0.000, 0.000) 4.933
Fe1 Fe1 ( -2, -2, -2) 0.4826 (-1.644, -2.325, -4.028) 4.933
Fe1 Fe1 ( 2, 2, 2) 0.4826 ( 1.644, 2.325, 4.028) 4.933
Fe1 Fe1 ( 0, -2, -2) 0.8004 ( 3.289, -2.325, -4.028) 5.696
Fe1 Fe1 ( 0, 2, 2) 0.8004 (-3.289, 2.325, 4.028) 5.696
Fe1 Fe1 ( -2, -2, 0) 0.7969 (-3.289, -4.651, 0.000) 5.696
Fe1 Fe1 ( -2, 0, -2) 0.7935 (-3.289, 2.325, -4.028) 5.696
Fe1 Fe1 ( 2, 0, 2) 0.7935 ( 3.289, -2.325, 4.028) 5.696
Fe1 Fe1 ( 2, 2, 0) 0.7969 ( 3.289, 4.651, 0.000) 5.696
Fe1 Fe1 ( -1, 0, 2) -1.0421 (-4.111, -2.325, 4.028) 6.207
Fe1 Fe1 ( 1, 0, -2) -1.0421 ( 4.111, 2.325, -4.028) 6.207
Fe1 Fe1 ( -2, 0, 1) -1.0403 (-5.755, -1.163, 2.014) 6.207
Fe1 Fe1 ( -2, 1, 0) -1.0432 (-5.755, 2.325, 0.000) 6.207
Fe1 Fe1 ( -1, 2, 0) -1.0427 (-4.111, 4.651, 0.000) 6.207
Fe1 Fe1 ( 0, -2, 1) -1.0425 ( 0.822, -5.814, 2.014) 6.207
Fe1 Fe1 ( 0, -1, 2) -1.0449 (-0.822, -4.651, 4.028) 6.207
Fe1 Fe1 ( 0, 1, -2) -1.0449 ( 0.822, 4.651, -4.028) 6.207
Fe1 Fe1 ( 0, 2, -1) -1.0425 (-0.822, 5.814, -2.014) 6.207
Fe1 Fe1 ( 1, -2, 0) -1.0427 ( 4.111, -4.651, 0.000) 6.207
Fe1 Fe1 ( 2, -1, 0) -1.0432 ( 5.755, -2.325, 0.000) 6.207
Fe1 Fe1 ( 2, 0, -1) -1.0403 ( 5.755, 1.163, -2.014) 6.207
Fe1 Fe1 ( -1, -1, -3) -1.0584 ( 0.822, 1.163, -6.042) 6.207
Fe1 Fe1 ( 1, 1, 3) -1.0584 (-0.822, -1.163, 6.042) 6.207
Fe1 Fe1 ( -3, -1, -1) -1.0508 (-5.755, -1.163, -2.014) 6.207
Fe1 Fe1 ( -1, -3, -1) -1.0450 ( 0.822, -5.814, -2.014) 6.207
Fe1 Fe1 ( 1, 3, 1) -1.0450 (-0.822, 5.814, 2.014) 6.207
Fe1 Fe1 ( 3, 1, 1) -1.0508 ( 5.755, 1.163, 2.014) 6.207
Fe1 Fe1 ( -3, -2, -2) -1.0409 (-4.111, -2.325, -4.028) 6.207
Fe1 Fe1 ( -2, -2, -3) -1.0401 (-0.822, -1.163, -6.042) 6.207
Fe1 Fe1 ( 2, 2, 3) -1.0401 ( 0.822, 1.163, 6.042) 6.207
Fe1 Fe1 ( 3, 2, 2) -1.0409 ( 4.111, 2.325, 4.028) 6.207
Fe1 Fe1 ( -2, -3, -2) -1.0422 (-0.822, -4.651, -4.028) 6.207
Fe1 Fe1 ( 2, 3, 2) -1.0422 ( 0.822, 4.651, 4.028) 6.207
Fe1 Fe1 ( -2, -1, 1) 1.1096 (-4.933, -3.488, 2.014) 6.369
Fe1 Fe1 ( -2, 1, -1) 1.1088 (-4.933, 3.488, -2.014) 6.369
Fe1 Fe1 ( 2, -1, 1) 1.1088 ( 4.933, -3.488, 2.014) 6.369
Fe1 Fe1 ( 2, 1, -1) 1.1096 ( 4.933, 3.488, -2.014) 6.369
Fe1 Fe1 ( -1, 1, -2) 1.1123 (-1.644, 4.651, -4.028) 6.369
Fe1 Fe1 ( -1, 1, 2) 1.1094 (-4.933, 0.000, 4.028) 6.369
Fe1 Fe1 ( -1, 2, 1) 1.1079 (-4.933, 3.488, 2.014) 6.369
Fe1 Fe1 ( 1, -2, -1) 1.1079 ( 4.933, -3.488, -2.014) 6.369
Fe1 Fe1 ( 1, -1, -2) 1.1094 ( 4.933, -0.000, -4.028) 6.369
Fe1 Fe1 ( 1, -1, 2) 1.1123 ( 1.644, -4.651, 4.028) 6.369
Fe1 Fe1 ( -1, -2, 1) 1.1116 (-1.644, -5.814, 2.014) 6.369
Fe1 Fe1 ( 1, 2, -1) 1.1116 ( 1.644, 5.814, -2.014) 6.369
Fe1 Fe1 ( -2, -1, -3) 1.1037 (-1.644, 1.163, -6.042) 6.369
Fe1 Fe1 ( -1, -2, -3) 1.1067 ( 1.644, -1.163, -6.042) 6.369
Fe1 Fe1 ( 1, 2, 3) 1.1067 (-1.644, 1.163, 6.042) 6.369
Fe1 Fe1 ( 2, 1, 3) 1.1037 ( 1.644, -1.163, 6.042) 6.369
Fe1 Fe1 ( -3, -2, -1) 1.1049 (-4.933, -3.488, -2.014) 6.369
Fe1 Fe1 ( -3, -1, -2) 1.1043 (-4.933, -0.000, -4.028) 6.369
Fe1 Fe1 ( -1, -3, -2) 1.1069 ( 1.644, -4.651, -4.028) 6.369
Fe1 Fe1 ( 1, 3, 2) 1.1069 (-1.644, 4.651, 4.028) 6.369
Fe1 Fe1 ( 3, 1, 2) 1.1043 ( 4.933, 0.000, 4.028) 6.369
Fe1 Fe1 ( 3, 2, 1) 1.1049 ( 4.933, 3.488, 2.014) 6.369
Fe1 Fe1 ( -2, -3, -1) 1.1046 (-1.644, -5.814, -2.014) 6.369
Fe1 Fe1 ( 2, 3, 1) 1.1046 ( 1.644, 5.814, 2.014) 6.369
Fe1 Fe1 ( -2, 1, 1) -0.1837 (-6.577, 1.163, 2.014) 6.976
Fe1 Fe1 ( -1, -1, 2) -0.1945 (-3.289, -4.651, 4.028) 6.976
Fe1 Fe1 ( 1, 1, -2) -0.1945 ( 3.289, 4.651, -4.028) 6.976
Fe1 Fe1 ( 2, -1, -1) -0.1837 ( 6.577, -1.163, -2.014) 6.976
Fe1 Fe1 ( -1, 2, -1) -0.1848 (-3.289, 5.814, -2.014) 6.976
Fe1 Fe1 ( 1, -2, 1) -0.1848 ( 3.289, -5.814, 2.014) 6.976
Fe1 Fe1 ( 0, -1, -3) -0.1912 ( 3.289, 1.163, -6.042) 6.976
Fe1 Fe1 ( 0, 1, 3) -0.1912 (-3.289, -1.163, 6.042) 6.976
Fe1 Fe1 ( -3, -1, 0) -0.1891 (-6.577, -2.325, 0.000) 6.976
Fe1 Fe1 ( -3, 0, -1) -0.1881 (-6.577, 1.163, -2.014) 6.976
Fe1 Fe1 ( -1, 0, -3) -0.1929 (-0.000, 3.488, -6.042) 6.976
Fe1 Fe1 ( 0, -3, -1) -0.1862 ( 3.289, -5.814, -2.014) 6.976
Fe1 Fe1 ( 0, 3, 1) -0.1862 (-3.289, 5.814, 2.014) 6.976
Fe1 Fe1 ( 1, 0, 3) -0.1929 ( 0.000, -3.488, 6.042) 6.976
Fe1 Fe1 ( 3, 0, 1) -0.1881 ( 6.577, -1.163, 2.014) 6.976
Fe1 Fe1 ( 3, 1, 0) -0.1891 ( 6.577, 2.325, 0.000) 6.976
Fe1 Fe1 ( -1, -3, 0) -0.1888 (-0.000, -6.976, 0.000) 6.976
Fe1 Fe1 ( 1, 3, 0) -0.1888 ( 0.000, 6.976, 0.000) 6.976
Fe1 Fe1 ( -3, -2, -3) -0.1768 (-3.289, -1.163, -6.042) 6.976
Fe1 Fe1 ( 3, 2, 3) -0.1768 ( 3.289, 1.163, 6.042) 6.976
Fe1 Fe1 ( -3, -3, -2) -0.1752 (-3.289, -4.651, -4.028) 6.976
Fe1 Fe1 ( -2, -3, -3) -0.1773 (-0.000, -3.488, -6.042) 6.976
Fe1 Fe1 ( 2, 3, 3) -0.1773 ( 0.000, 3.488, 6.042) 6.976
Fe1 Fe1 ( 3, 3, 2) -0.1752 ( 3.289, 4.651, 4.028) 6.976
Fe1 Fe1 ( 0, 0, -3) 1.8188 ( 2.467, 3.488, -6.042) 7.400
Fe1 Fe1 ( 0, 0, 3) 1.8188 (-2.467, -3.488, 6.042) 7.400
Fe1 Fe1 ( -3, 0, 0) 1.8169 (-7.400, 0.000, 0.000) 7.400
Fe1 Fe1 ( -2, 1, -2) -0.2411 (-4.111, 4.651, -4.028) 7.400
Fe1 Fe1 ( -1, 2, 2) -0.2445 (-5.755, 2.325, 4.028) 7.400
Fe1 Fe1 ( 1, -2, -2) -0.2445 ( 5.755, -2.325, -4.028) 7.400
Fe1 Fe1 ( 2, -1, 2) -0.2411 ( 4.111, -4.651, 4.028) 7.400
Fe1 Fe1 ( 3, 0, 0) 1.8169 ( 7.400, 0.000, 0.000) 7.400
Fe1 Fe1 ( -2, -2, 1) -0.2473 (-4.111, -5.814, 2.014) 7.400
Fe1 Fe1 ( 0, -3, 0) 1.8134 ( 2.467, -6.976, 0.000) 7.400
Fe1 Fe1 ( 0, 3, 0) 1.8134 (-2.467, 6.976, 0.000) 7.400
Fe1 Fe1 ( 2, 2, -1) -0.2473 ( 4.111, 5.814, -2.014) 7.400
Fe1 Fe1 ( 0, -2, -3) -0.2493 ( 4.111, -1.163, -6.042) 7.400
Fe1 Fe1 ( 0, 2, 3) -0.2493 (-4.111, 1.163, 6.042) 7.400
Fe1 Fe1 ( -3, 0, -2) -0.2487 (-5.755, 2.325, -4.028) 7.400
Fe1 Fe1 ( -2, 0, -3) -0.2480 (-2.467, 3.488, -6.042) 7.400
Fe1 Fe1 ( 0, -3, -2) -0.2495 ( 4.111, -4.651, -4.028) 7.400
Fe1 Fe1 ( 0, 3, 2) -0.2495 (-4.111, 4.651, 4.028) 7.400
Fe1 Fe1 ( 2, 0, 3) -0.2480 ( 2.467, -3.488, 6.042) 7.400
Fe1 Fe1 ( 3, 0, 2) -0.2487 ( 5.755, -2.325, 4.028) 7.400
Fe1 Fe1 ( -3, -2, 0) -0.2525 (-5.755, -4.651, 0.000) 7.400
Fe1 Fe1 ( -2, -3, 0) -0.2520 (-2.467, -6.976, 0.000) 7.400
Fe1 Fe1 ( 2, 3, 0) -0.2520 ( 2.467, 6.976, 0.000) 7.400
Fe1 Fe1 ( 3, 2, 0) -0.2525 ( 5.755, 4.651, 0.000) 7.400
Fe1 Fe1 ( -1, -3, -3) -0.2476 ( 2.467, -3.488, -6.042) 7.400
Fe1 Fe1 ( 1, 3, 3) -0.2476 (-2.467, 3.488, 6.042) 7.400
Fe1 Fe1 ( -3, -3, -1) -0.2554 (-4.111, -5.814, -2.014) 7.400
Fe1 Fe1 ( -3, -1, -3) -0.2488 (-4.111, 1.163, -6.042) 7.400
Fe1 Fe1 ( 3, 1, 3) -0.2488 ( 4.111, -1.163, 6.042) 7.400
Fe1 Fe1 ( 3, 3, 1) -0.2554 ( 4.111, 5.814, 2.014) 7.400
Fe1 Fe1 ( -3, -3, -3) 1.8020 (-2.467, -3.488, -6.042) 7.400
Fe1 Fe1 ( 3, 3, 3) 1.8020 ( 2.467, 3.488, 6.042) 7.400
Fe1 Fe1 ( -2, 0, 2) 0.0227 (-6.577, -2.325, 4.028) 8.056
Fe1 Fe1 ( -2, 2, 0) 0.0240 (-6.577, 4.651, 0.000) 8.056
Fe1 Fe1 ( 0, -2, 2) 0.0236 ( 0.000, -6.976, 4.028) 8.056
Fe1 Fe1 ( 0, 2, -2) 0.0236 ( 0.000, 6.976, -4.028) 8.056
Fe1 Fe1 ( 2, -2, 0) 0.0240 ( 6.577, -4.651, 0.000) 8.056
Fe1 Fe1 ( 2, 0, -2) 0.0227 ( 6.577, 2.325, -4.028) 8.056
Fe1 Fe1 ( -2, -1, 2) -0.2132 (-5.755, -4.651, 4.028) 8.425
Fe1 Fe1 ( -2, 1, 2) -0.2140 (-7.400, 0.000, 4.028) 8.425
Fe1 Fe1 ( -2, 2, -1) -0.2144 (-5.755, 5.814, -2.014) 8.425
Fe1 Fe1 ( -2, 2, 1) -0.2166 (-7.400, 3.488, 2.014) 8.425
Fe1 Fe1 ( -1, -2, 2) -0.2130 (-2.467, -6.976, 4.028) 8.425
Fe1 Fe1 ( -1, 2, -2) -0.2115 (-2.467, 6.976, -4.028) 8.425
Fe1 Fe1 ( 1, -2, 2) -0.2115 ( 2.467, -6.976, 4.028) 8.425
Fe1 Fe1 ( 1, 2, -2) -0.2130 ( 2.467, 6.976, -4.028) 8.425
Fe1 Fe1 ( 2, -2, -1) -0.2166 ( 7.400, -3.488, -2.014) 8.425
Fe1 Fe1 ( 2, -2, 1) -0.2144 ( 5.755, -5.814, 2.014) 8.425
Fe1 Fe1 ( 2, -1, -2) -0.2140 ( 7.400, -0.000, -4.028) 8.425
Fe1 Fe1 ( 2, 1, -2) -0.2132 ( 5.755, 4.651, -4.028) 8.425
Fe1 Fe1 ( -3, -1, 1) -0.2092 (-7.400, -3.488, 2.014) 8.425
Fe1 Fe1 ( -3, 1, -1) -0.2044 (-7.400, 3.488, -2.014) 8.425
Fe1 Fe1 ( -1, -3, 1) -0.2084 (-0.822, -8.139, 2.014) 8.425
Fe1 Fe1 ( -1, 1, 3) -0.2086 (-5.755, -1.163, 6.042) 8.425
Fe1 Fe1 ( 1, -1, -3) -0.2086 ( 5.755, 1.163, -6.042) 8.425
Fe1 Fe1 ( 1, 3, -1) -0.2084 ( 0.822, 8.139, -2.014) 8.425
Fe1 Fe1 ( 3, -1, 1) -0.2044 ( 7.400, -3.488, 2.014) 8.425
Fe1 Fe1 ( 3, 1, -1) -0.2092 ( 7.400, 3.488, -2.014) 8.425
Fe1 Fe1 ( -1, 1, -3) -0.2066 (-0.822, 5.814, -6.042) 8.425
Fe1 Fe1 ( -1, 3, 1) -0.2055 (-5.755, 5.814, 2.014) 8.425
Fe1 Fe1 ( 1, -3, -1) -0.2055 ( 5.755, -5.814, -2.014) 8.425
Fe1 Fe1 ( 1, -1, 3) -0.2066 ( 0.822, -5.814, 6.042) 8.425
Fe1 Fe1 ( -3, 0, 1) -0.4658 (-8.222, -1.163, 2.014) 8.544
Fe1 Fe1 ( 3, 0, -1) -0.4658 ( 8.222, 1.163, -2.014) 8.544
Fe1 Fe1 ( -3, 1, 0) -0.4668 (-8.222, 2.325, 0.000) 8.544
Fe1 Fe1 ( -1, 0, 3) -0.4619 (-4.933, -3.488, 6.042) 8.544
Fe1 Fe1 ( 0, -3, 1) -0.4726 ( 1.644, -8.139, 2.014) 8.544
Fe1 Fe1 ( 0, -1, 3) -0.4614 (-1.644, -5.814, 6.042) 8.544
Fe1 Fe1 ( 0, 1, -3) -0.4614 ( 1.644, 5.814, -6.042) 8.544
Fe1 Fe1 ( 0, 3, -1) -0.4726 (-1.644, 8.139, -2.014) 8.544
Fe1 Fe1 ( 1, 0, -3) -0.4619 ( 4.933, 3.488, -6.042) 8.544
Fe1 Fe1 ( 3, -1, 0) -0.4668 ( 8.222, -2.325, 0.000) 8.544
Fe1 Fe1 ( -1, 3, 0) -0.4742 (-4.933, 6.976, 0.000) 8.544
Fe1 Fe1 ( 1, -3, 0) -0.4742 ( 4.933, -6.976, 0.000) 8.544
Fe1 Fe1 ( -3, -3, 0) -0.3057 (-4.933, -6.976, 0.000) 8.544
Fe1 Fe1 ( -3, 0, -3) -0.3075 (-4.933, 3.488, -6.042) 8.544
Fe1 Fe1 ( 0, -3, -3) -0.3088 ( 4.933, -3.488, -6.042) 8.544
Fe1 Fe1 ( 0, 3, 3) -0.3088 (-4.933, 3.488, 6.042) 8.544
Fe1 Fe1 ( 3, 0, 3) -0.3075 ( 4.933, -3.488, 6.042) 8.544
Fe1 Fe1 ( 3, 3, 0) -0.3057 ( 4.933, 6.976, 0.000) 8.544
Fe1 Fe1 ( -3, 1, -2) -0.3469 (-6.577, 4.651, -4.028) 9.007
Fe1 Fe1 ( -1, 2, 3) -0.3494 (-6.577, 1.163, 6.042) 9.007
Fe1 Fe1 ( 1, -2, -3) -0.3494 ( 6.577, -1.163, -6.042) 9.007
Fe1 Fe1 ( 3, -1, 2) -0.3469 ( 6.577, -4.651, 4.028) 9.007
Fe1 Fe1 ( -3, -2, 1) -0.3492 (-6.577, -5.814, 2.014) 9.007
Fe1 Fe1 ( -2, -3, 1) -0.3484 (-3.289, -8.139, 2.014) 9.007
Fe1 Fe1 ( -2, 1, -3) -0.3486 (-3.289, 5.814, -6.042) 9.007
Fe1 Fe1 ( -1, 3, 2) -0.3469 (-6.577, 4.651, 4.028) 9.007
Fe1 Fe1 ( 1, -3, -2) -0.3469 ( 6.577, -4.651, -4.028) 9.007
Fe1 Fe1 ( 2, -1, 3) -0.3486 ( 3.289, -5.814, 6.042) 9.007
Fe1 Fe1 ( 2, 3, -1) -0.3484 ( 3.289, 8.139, -2.014) 9.007
Fe1 Fe1 ( 3, 2, -1) -0.3492 ( 6.577, 5.814, -2.014) 9.007
Fe1 Fe1 ( -3, 1, 1) -0.4725 (-9.044, 1.163, 2.014) 9.338
Fe1 Fe1 ( 3, -1, -1) -0.4725 ( 9.044, -1.163, -2.014) 9.338
Fe1 Fe1 ( -1, -1, 3) -0.4691 (-4.111, -5.814, 6.042) 9.338
Fe1 Fe1 ( -1, 3, -1) -0.4720 (-4.111, 8.139, -2.014) 9.338
Fe1 Fe1 ( 1, -3, 1) -0.4720 ( 4.111, -8.139, 2.014) 9.338
Fe1 Fe1 ( 1, 1, -3) -0.4691 ( 4.111, 5.814, -6.042) 9.338
Fe1 Fe1 ( -2, -2, 2) 0.2445 (-4.933, -6.976, 4.028) 9.446
Fe1 Fe1 ( -2, 2, -2) 0.2432 (-4.933, 6.976, -4.028) 9.446
Fe1 Fe1 ( -2, 2, 2) 0.2415 (-8.222, 2.325, 4.028) 9.446
Fe1 Fe1 ( 2, -2, -2) 0.2415 ( 8.222, -2.325, -4.028) 9.446
Fe1 Fe1 ( 2, -2, 2) 0.2432 ( 4.933, -6.976, 4.028) 9.446
Fe1 Fe1 ( 2, 2, -2) 0.2445 ( 4.933, 6.976, -4.028) 9.446
Fe1 Fe1 ( -3, 0, 2) 0.2426 (-9.044, -2.325, 4.028) 10.170
Fe1 Fe1 ( -3, 2, 0) 0.2423 (-9.044, 4.651, 0.000) 10.170
Fe1 Fe1 ( -2, 0, 3) 0.2431 (-7.400, -3.488, 6.042) 10.170
Fe1 Fe1 ( -2, 3, 0) 0.2428 (-7.400, 6.976, 0.000) 10.170
Fe1 Fe1 ( 0, -3, 2) 0.2415 ( 0.822, -9.302, 4.028) 10.170
Fe1 Fe1 ( 0, -2, 3) 0.2414 (-0.822, -8.139, 6.042) 10.170
Fe1 Fe1 ( 0, 2, -3) 0.2414 ( 0.822, 8.139, -6.042) 10.170
Fe1 Fe1 ( 0, 3, -2) 0.2415 (-0.822, 9.302, -4.028) 10.170
Fe1 Fe1 ( 2, -3, 0) 0.2428 ( 7.400, -6.976, 0.000) 10.170
Fe1 Fe1 ( 2, 0, -3) 0.2431 ( 7.400, 3.488, -6.042) 10.170
Fe1 Fe1 ( 3, -2, 0) 0.2423 ( 9.044, -4.651, 0.000) 10.170
Fe1 Fe1 ( 3, 0, -2) 0.2426 ( 9.044, 2.325, -4.028) 10.170
Fe1 Fe1 ( -3, 1, -3) 0.1224 (-5.755, 5.814, -6.042) 10.170
Fe1 Fe1 ( -1, 3, 3) 0.1226 (-7.400, 3.488, 6.042) 10.170
Fe1 Fe1 ( 1, -3, -3) 0.1226 ( 7.400, -3.488, -6.042) 10.170
Fe1 Fe1 ( 3, -1, 3) 0.1224 ( 5.755, -5.814, 6.042) 10.170
Fe1 Fe1 ( -3, -3, 1) 0.1272 (-5.755, -8.139, 2.014) 10.170
Fe1 Fe1 ( 3, 3, -1) 0.1272 ( 5.755, 8.139, -2.014) 10.170
Fe1 Fe1 ( -3, -1, 2) 0.1223 (-8.222, -4.651, 4.028) 10.269
Fe1 Fe1 ( 3, 1, -2) 0.1223 ( 8.222, 4.651, -4.028) 10.269
Fe1 Fe1 ( -3, 2, -1) 0.1261 (-8.222, 5.814, -2.014) 10.269
Fe1 Fe1 ( -2, 1, 3) 0.1234 (-8.222, -1.163, 6.042) 10.269
Fe1 Fe1 ( -2, 3, 1) 0.1261 (-8.222, 5.814, 2.014) 10.269
Fe1 Fe1 ( -1, -3, 2) 0.1241 (-1.644, -9.302, 4.028) 10.269
Fe1 Fe1 ( -1, 2, -3) 0.1252 (-1.644, 8.139, -6.042) 10.269
Fe1 Fe1 ( 1, -2, 3) 0.1252 ( 1.644, -8.139, 6.042) 10.269
Fe1 Fe1 ( 1, 3, -2) 0.1241 ( 1.644, 9.302, -4.028) 10.269
Fe1 Fe1 ( 2, -3, -1) 0.1261 ( 8.222, -5.814, -2.014) 10.269
Fe1 Fe1 ( 2, -1, -3) 0.1234 ( 8.222, 1.163, -6.042) 10.269
Fe1 Fe1 ( 3, -2, 1) 0.1261 ( 8.222, -5.814, 2.014) 10.269
Fe1 Fe1 ( -3, 1, 2) -0.2108 (-9.866, 0.000, 4.028) 10.657
Fe1 Fe1 ( -3, 2, 1) -0.2124 (-9.866, 3.488, 2.014) 10.657
Fe1 Fe1 ( 3, -2, -1) -0.2124 ( 9.866, -3.488, -2.014) 10.657
Fe1 Fe1 ( 3, -1, -2) -0.2108 ( 9.866, -0.000, -4.028) 10.657
Fe1 Fe1 ( -2, -1, 3) -0.2107 (-6.577, -5.814, 6.042) 10.657
Fe1 Fe1 ( -2, 3, -1) -0.2111 (-6.577, 8.139, -2.014) 10.657
Fe1 Fe1 ( -1, -2, 3) -0.2104 (-3.289, -8.139, 6.042) 10.657
Fe1 Fe1 ( -1, 3, -2) -0.2092 (-3.289, 9.302, -4.028) 10.657
Fe1 Fe1 ( 1, -3, 2) -0.2092 ( 3.289, -9.302, 4.028) 10.657
Fe1 Fe1 ( 1, 2, -3) -0.2104 ( 3.289, 8.139, -6.042) 10.657
Fe1 Fe1 ( 2, -3, 1) -0.2111 ( 6.577, -8.139, 2.014) 10.657
Fe1 Fe1 ( 2, 1, -3) -0.2107 ( 6.577, 5.814, -6.042) 10.657
Fe1 Fe1 ( -3, -2, 2) 0.1274 (-7.400, -6.976, 4.028) 10.938
Fe1 Fe1 ( -3, 2, -2) 0.1264 (-7.400, 6.976, -4.028) 10.938
Fe1 Fe1 ( -2, 2, -3) 0.1265 (-4.111, 8.139, -6.042) 10.938
Fe1 Fe1 ( -2, 2, 3) 0.1269 (-9.044, 1.163, 6.042) 10.938
Fe1 Fe1 ( -2, 3, 2) 0.1272 (-9.044, 4.651, 4.028) 10.938
Fe1 Fe1 ( 2, -3, -2) 0.1272 ( 9.044, -4.651, -4.028) 10.938
Fe1 Fe1 ( 2, -2, -3) 0.1269 ( 9.044, -1.163, -6.042) 10.938
Fe1 Fe1 ( 2, -2, 3) 0.1265 ( 4.111, -8.139, 6.042) 10.938
Fe1 Fe1 ( 3, -2, 2) 0.1264 ( 7.400, -6.976, 4.028) 10.938
Fe1 Fe1 ( 3, 2, -2) 0.1274 ( 7.400, 6.976, -4.028) 10.938
Fe1 Fe1 ( -2, -3, 2) 0.1277 (-4.111, -9.302, 4.028) 10.938
Fe1 Fe1 ( 2, 3, -2) 0.1277 ( 4.111, 9.302, -4.028) 10.938
Fe1 Fe1 ( -3, 2, 2) 0.0309 (-10.688, 2.325, 4.028) 11.656
Fe1 Fe1 ( 3, -2, -2) 0.0309 (10.688, -2.325, -4.028) 11.656
Fe1 Fe1 ( -2, -2, 3) 0.0299 (-5.755, -8.139, 6.042) 11.656
Fe1 Fe1 ( -2, 3, -2) 0.0317 (-5.755, 9.302, -4.028) 11.656
Fe1 Fe1 ( 2, -3, 2) 0.0317 ( 5.755, -9.302, 4.028) 11.656
Fe1 Fe1 ( 2, 2, -3) 0.0299 ( 5.755, 8.139, -6.042) 11.656
Fe1 Fe1 ( -3, 0, 3) 0.1215 (-9.866, -3.488, 6.042) 12.084
Fe1 Fe1 ( -3, 3, 0) 0.1261 (-9.866, 6.976, 0.000) 12.084
Fe1 Fe1 ( 0, -3, 3) 0.1210 (-0.000, -10.465, 6.042) 12.084
Fe1 Fe1 ( 0, 3, -3) 0.1210 ( 0.000, 10.465, -6.042) 12.084
Fe1 Fe1 ( 3, -3, 0) 0.1261 ( 9.866, -6.976, 0.000) 12.084
Fe1 Fe1 ( 3, 0, -3) 0.1215 ( 9.866, 3.488, -6.042) 12.084
Fe1 Fe1 ( -2, 3, 3) 0.2421 (-9.866, 3.488, 6.042) 12.084
Fe1 Fe1 ( 2, -3, -3) 0.2421 ( 9.866, -3.488, -6.042) 12.084
Fe1 Fe1 ( -3, -3, 2) 0.2416 (-6.577, -9.302, 4.028) 12.084
Fe1 Fe1 ( -3, 2, -3) 0.2426 (-6.577, 8.139, -6.042) 12.084
Fe1 Fe1 ( 3, -2, 3) 0.2426 ( 6.577, -8.139, 6.042) 12.084
Fe1 Fe1 ( 3, 3, -2) 0.2416 ( 6.577, 9.302, -4.028) 12.084
Fe1 Fe1 ( -3, 1, 3) -0.3467 (-10.688, -1.163, 6.042) 12.333
Fe1 Fe1 ( -3, 3, 1) -0.3475 (-10.688, 5.814, 2.014) 12.333
Fe1 Fe1 ( 3, -3, -1) -0.3475 (10.688, -5.814, -2.014) 12.333
Fe1 Fe1 ( 3, -1, -3) -0.3467 (10.688, 1.163, -6.042) 12.333
Fe1 Fe1 ( -3, -1, 3) -0.3479 (-9.044, -5.814, 6.042) 12.333
Fe1 Fe1 ( -3, 3, -1) -0.3490 (-9.044, 8.139, -2.014) 12.333
Fe1 Fe1 ( -1, -3, 3) -0.3471 (-2.467, -10.465, 6.042) 12.333
Fe1 Fe1 ( -1, 3, -3) -0.3473 (-2.467, 10.465, -6.042) 12.333
Fe1 Fe1 ( 1, -3, 3) -0.3473 ( 2.467, -10.465, 6.042) 12.333
Fe1 Fe1 ( 1, 3, -3) -0.3471 ( 2.467, 10.465, -6.042) 12.333
Fe1 Fe1 ( 3, -3, 1) -0.3490 ( 9.044, -8.139, 2.014) 12.333
Fe1 Fe1 ( 3, 1, -3) -0.3479 ( 9.044, 5.814, -6.042) 12.333
Fe1 Fe1 ( -3, 2, 3) -0.2083 (-11.511, 1.163, 6.042) 13.052
Fe1 Fe1 ( -3, 3, 2) -0.2082 (-11.511, 4.651, 4.028) 13.052
Fe1 Fe1 ( 3, -3, -2) -0.2082 (11.511, -4.651, -4.028) 13.052
Fe1 Fe1 ( 3, -2, -3) -0.2083 (11.511, -1.163, -6.042) 13.052
Fe1 Fe1 ( -3, -2, 3) -0.2085 (-8.222, -8.139, 6.042) 13.052
Fe1 Fe1 ( -3, 3, -2) -0.2120 (-8.222, 9.302, -4.028) 13.052
Fe1 Fe1 ( -2, -3, 3) -0.2067 (-4.933, -10.465, 6.042) 13.052
Fe1 Fe1 ( -2, 3, -3) -0.2102 (-4.933, 10.465, -6.042) 13.052
Fe1 Fe1 ( 2, -3, 3) -0.2102 ( 4.933, -10.465, 6.042) 13.052
Fe1 Fe1 ( 2, 3, -3) -0.2067 ( 4.933, 10.465, -6.042) 13.052
Fe1 Fe1 ( 3, -3, 2) -0.2120 ( 8.222, -9.302, 4.028) 13.052
Fe1 Fe1 ( 3, 2, -3) -0.2085 ( 8.222, 8.139, -6.042) 13.052
Fe1 Fe1 ( -3, 3, 3) -0.4809 (-12.333, 3.488, 6.042) 14.169
Fe1 Fe1 ( 3, -3, -3) -0.4809 (12.333, -3.488, -6.042) 14.169
Fe1 Fe1 ( -3, 3, -3) -0.4836 (-7.400, 10.465, -6.042) 14.169
Fe1 Fe1 ( 3, -3, 3) -0.4836 ( 7.400, -10.465, 6.042) 14.169
Fe1 Fe1 ( -3, -3, 3) -0.4804 (-7.400, -10.465, 6.042) 14.169
Fe1 Fe1 ( 3, 3, -3) -0.4804 ( 7.400, 10.465, -6.042) 14.169

With SIESTA 4.1.5:
Fe1 Fe1 ( -1, 0, 0) 20.6245 (-2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( 0, -1, 0) 20.6245 ( 0.822, -2.325, 0.000) 2.467
Fe1 Fe1 ( 0, 0, -1) 20.6245 ( 0.822, 1.163, -2.014) 2.467
Fe1 Fe1 ( 0, 0, 1) 20.6245 (-0.822, -1.163, 2.014) 2.467
Fe1 Fe1 ( 0, 1, 0) 20.6245 (-0.822, 2.325, 0.000) 2.467
Fe1 Fe1 ( 1, 0, 0) 20.6245 ( 2.467, 0.000, 0.000) 2.467
Fe1 Fe1 ( -1, -1, -1) 20.6305 (-0.822, -1.163, -2.014) 2.467
Fe1 Fe1 ( 1, 1, 1) 20.6305 ( 0.822, 1.163, 2.014) 2.467
Fe1 Fe1 ( 0, -1, -1) 13.2930 ( 1.644, -1.163, -2.014) 2.848
Fe1 Fe1 ( 0, 1, 1) 13.2930 (-1.644, 1.163, 2.014) 2.848
Fe1 Fe1 ( -1, -1, 0) 13.2930 (-1.644, -2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, -1) 13.2930 (-1.644, 1.163, -2.014) 2.848
Fe1 Fe1 ( 1, 0, 1) 13.2930 ( 1.644, -1.163, 2.014) 2.848
Fe1 Fe1 ( 1, 1, 0) 13.2930 ( 1.644, 2.325, 0.000) 2.848
Fe1 Fe1 ( -1, 0, 1) -1.2664 (-3.289, -1.163, 2.014) 4.028
Fe1 Fe1 ( -1, 1, 0) -1.2664 (-3.289, 2.325, 0.000) 4.028
Fe1 Fe1 ( 0, -1, 1) -1.2664 ( 0.000, -3.488, 2.014) 4.028
Fe1 Fe1 ( 0, 1, -1) -1.2664 ( 0.000, 3.488, -2.014) 4.028
Fe1 Fe1 ( 1, -1, 0) -1.2664 ( 3.289, -2.325, 0.000) 4.028
Fe1 Fe1 ( 1, 0, -1) -1.2664 ( 3.289, 1.163, -2.014) 4.028
Fe1 Fe1 ( -2, -1, -1) -1.2653 (-3.289, -1.163, -2.014) 4.028
Fe1 Fe1 ( -1, -2, -1) -1.2653 (-0.000, -3.488, -2.014) 4.028
Fe1 Fe1 ( -1, -1, -2) -1.2653 (-0.000, -0.000, -4.028) 4.028
Fe1 Fe1 ( 1, 1, 2) -1.2653 ( 0.000, 0.000, 4.028) 4.028
Fe1 Fe1 ( 1, 2, 1) -1.2653 ( 0.000, 3.488, 2.014) 4.028
Fe1 Fe1 ( 2, 1, 1) -1.2653 ( 3.289, 1.163, 2.014) 4.028
Fe1 Fe1 ( -1, -1, 1) -0.1254 (-2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( -1, 1, -1) -0.1254 (-2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( -1, 1, 1) -0.1254 (-4.111, 1.163, 2.014) 4.723
Fe1 Fe1 ( 1, -1, -1) -0.1254 ( 4.111, -1.163, -2.014) 4.723
Fe1 Fe1 ( 1, -1, 1) -0.1254 ( 2.467, -3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 1, -1) -0.1254 ( 2.467, 3.488, -2.014) 4.723
Fe1 Fe1 ( 0, -1, -2) -0.1242 ( 2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( 0, 1, 2) -0.1242 (-2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( -2, -1, 0) -0.1242 (-4.111, -2.325, 0.000) 4.723
Fe1 Fe1 ( -2, 0, -1) -0.1242 (-4.111, 1.163, -2.014) 4.723
Fe1 Fe1 ( -1, -2, 0) -0.1242 (-0.822, -4.651, 0.000) 4.723
Fe1 Fe1 ( -1, 0, -2) -0.1242 (-0.822, 2.325, -4.028) 4.723
Fe1 Fe1 ( 0, -2, -1) -0.1242 ( 2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( 0, 2, 1) -0.1242 (-2.467, 3.488, 2.014) 4.723
Fe1 Fe1 ( 1, 0, 2) -0.1242 ( 0.822, -2.325, 4.028) 4.723
Fe1 Fe1 ( 1, 2, 0) -0.1242 ( 0.822, 4.651, 0.000) 4.723
Fe1 Fe1 ( 2, 0, 1) -0.1242 ( 4.111, -1.163, 2.014) 4.723
Fe1 Fe1 ( 2, 1, 0) -0.1242 ( 4.111, 2.325, 0.000) 4.723
Fe1 Fe1 ( -2, -2, -1) -0.1245 (-2.467, -3.488, -2.014) 4.723
Fe1 Fe1 ( -2, -1, -2) -0.1245 (-2.467, -0.000, -4.028) 4.723
Fe1 Fe1 ( -1, -2, -2) -0.1245 ( 0.822, -2.325, -4.028) 4.723
Fe1 Fe1 ( 1, 2, 2) -0.1245 (-0.822, 2.325, 4.028) 4.723
Fe1 Fe1 ( 2, 1, 2) -0.1245 ( 2.467, 0.000, 4.028) 4.723
Fe1 Fe1 ( 2, 2, 1) -0.1245 ( 2.467, 3.488, 2.014) 4.723
Fe1 Fe1 ( -2, 0, 0) 0.3348 (-4.933, 0.000, 0.000) 4.933
Fe1 Fe1 ( 0, -2, 0) 0.3348 ( 1.644, -4.651, 0.000) 4.933
Fe1 Fe1 ( 0, 0, -2) 0.3348 ( 1.644, 2.325, -4.028) 4.933
Fe1 Fe1 ( 0, 0, 2) 0.3348 (-1.644, -2.325, 4.028) 4.933
Fe1 Fe1 ( 0, 2, 0) 0.3348 (-1.644, 4.651, 0.000) 4.933
Fe1 Fe1 ( 2, 0, 0) 0.3348 ( 4.933, 0.000, 0.000) 4.933
Fe1 Fe1 ( -2, -2, -2) 0.3316 (-1.644, -2.325, -4.028) 4.933
Fe1 Fe1 ( 2, 2, 2) 0.3316 ( 1.644, 2.325, 4.028) 4.933
Fe1 Fe1 ( 0, -2, -2) 0.8755 ( 3.289, -2.325, -4.028) 5.696
Fe1 Fe1 ( 0, 2, 2) 0.8755 (-3.289, 2.325, 4.028) 5.696
Fe1 Fe1 ( -2, -2, 0) 0.8755 (-3.289, -4.651, 0.000) 5.696
Fe1 Fe1 ( -2, 0, -2) 0.8755 (-3.289, 2.325, -4.028) 5.696
Fe1 Fe1 ( 2, 0, 2) 0.8755 ( 3.289, -2.325, 4.028) 5.696
Fe1 Fe1 ( 2, 2, 0) 0.8755 ( 3.289, 4.651, 0.000) 5.696
Fe1 Fe1 ( -1, 0, 2) -0.5196 (-4.111, -2.325, 4.028) 6.207
Fe1 Fe1 ( 1, 0, -2) -0.5196 ( 4.111, 2.325, -4.028) 6.207
Fe1 Fe1 ( -2, 0, 1) -0.5196 (-5.755, -1.163, 2.014) 6.207
Fe1 Fe1 ( -2, 1, 0) -0.5196 (-5.755, 2.325, 0.000) 6.207
Fe1 Fe1 ( -1, 2, 0) -0.5196 (-4.111, 4.651, 0.000) 6.207
Fe1 Fe1 ( 0, -2, 1) -0.5196 ( 0.822, -5.814, 2.014) 6.207
Fe1 Fe1 ( 0, -1, 2) -0.5196 (-0.822, -4.651, 4.028) 6.207
Fe1 Fe1 ( 0, 1, -2) -0.5196 ( 0.822, 4.651, -4.028) 6.207
Fe1 Fe1 ( 0, 2, -1) -0.5196 (-0.822, 5.814, -2.014) 6.207
Fe1 Fe1 ( 1, -2, 0) -0.5196 ( 4.111, -4.651, 0.000) 6.207
Fe1 Fe1 ( 2, -1, 0) -0.5196 ( 5.755, -2.325, 0.000) 6.207
Fe1 Fe1 ( 2, 0, -1) -0.5196 ( 5.755, 1.163, -2.014) 6.207
Fe1 Fe1 ( -1, -1, -3) -0.5204 ( 0.822, 1.163, -6.042) 6.207
Fe1 Fe1 ( 1, 1, 3) -0.5204 (-0.822, -1.163, 6.042) 6.207
Fe1 Fe1 ( -3, -1, -1) -0.5204 (-5.755, -1.163, -2.014) 6.207
Fe1 Fe1 ( -1, -3, -1) -0.5204 ( 0.822, -5.814, -2.014) 6.207
Fe1 Fe1 ( 1, 3, 1) -0.5204 (-0.822, 5.814, 2.014) 6.207
Fe1 Fe1 ( 3, 1, 1) -0.5204 ( 5.755, 1.163, 2.014) 6.207
Fe1 Fe1 ( -3, -2, -2) -0.5215 (-4.111, -2.325, -4.028) 6.207
Fe1 Fe1 ( -2, -2, -3) -0.5215 (-0.822, -1.163, -6.042) 6.207
Fe1 Fe1 ( 2, 2, 3) -0.5215 ( 0.822, 1.163, 6.042) 6.207
Fe1 Fe1 ( 3, 2, 2) -0.5215 ( 4.111, 2.325, 4.028) 6.207
Fe1 Fe1 ( -2, -3, -2) -0.5215 (-0.822, -4.651, -4.028) 6.207
Fe1 Fe1 ( 2, 3, 2) -0.5215 ( 0.822, 4.651, 4.028) 6.207
Fe1 Fe1 ( -2, -1, 1) 1.2436 (-4.933, -3.488, 2.014) 6.369
Fe1 Fe1 ( -2, 1, -1) 1.2436 (-4.933, 3.488, -2.014) 6.369
Fe1 Fe1 ( 2, -1, 1) 1.2436 ( 4.933, -3.488, 2.014) 6.369
Fe1 Fe1 ( 2, 1, -1) 1.2436 ( 4.933, 3.488, -2.014) 6.369
Fe1 Fe1 ( -1, 1, -2) 1.2436 (-1.644, 4.651, -4.028) 6.369
Fe1 Fe1 ( -1, 1, 2) 1.2436 (-4.933, 0.000, 4.028) 6.369
Fe1 Fe1 ( -1, 2, 1) 1.2436 (-4.933, 3.488, 2.014) 6.369
Fe1 Fe1 ( 1, -2, -1) 1.2436 ( 4.933, -3.488, -2.014) 6.369
Fe1 Fe1 ( 1, -1, -2) 1.2436 ( 4.933, -0.000, -4.028) 6.369
Fe1 Fe1 ( 1, -1, 2) 1.2436 ( 1.644, -4.651, 4.028) 6.369
Fe1 Fe1 ( -1, -2, 1) 1.2436 (-1.644, -5.814, 2.014) 6.369
Fe1 Fe1 ( 1, 2, -1) 1.2436 ( 1.644, 5.814, -2.014) 6.369
Fe1 Fe1 ( -2, -1, -3) 1.2438 (-1.644, 1.163, -6.042) 6.369
Fe1 Fe1 ( -1, -2, -3) 1.2438 ( 1.644, -1.163, -6.042) 6.369
Fe1 Fe1 ( 1, 2, 3) 1.2438 (-1.644, 1.163, 6.042) 6.369
Fe1 Fe1 ( 2, 1, 3) 1.2438 ( 1.644, -1.163, 6.042) 6.369
Fe1 Fe1 ( -3, -2, -1) 1.2438 (-4.933, -3.488, -2.014) 6.369
Fe1 Fe1 ( -3, -1, -2) 1.2438 (-4.933, -0.000, -4.028) 6.369
Fe1 Fe1 ( -1, -3, -2) 1.2438 ( 1.644, -4.651, -4.028) 6.369
Fe1 Fe1 ( 1, 3, 2) 1.2438 (-1.644, 4.651, 4.028) 6.369
Fe1 Fe1 ( 3, 1, 2) 1.2438 ( 4.933, 0.000, 4.028) 6.369
Fe1 Fe1 ( 3, 2, 1) 1.2438 ( 4.933, 3.488, 2.014) 6.369
Fe1 Fe1 ( -2, -3, -1) 1.2438 (-1.644, -5.814, -2.014) 6.369
Fe1 Fe1 ( 2, 3, 1) 1.2438 ( 1.644, 5.814, 2.014) 6.369
Fe1 Fe1 ( -2, 1, 1) -0.0721 (-6.577, 1.163, 2.014) 6.976
Fe1 Fe1 ( -1, -1, 2) -0.0721 (-3.289, -4.651, 4.028) 6.976
Fe1 Fe1 ( 1, 1, -2) -0.0721 ( 3.289, 4.651, -4.028) 6.976
Fe1 Fe1 ( 2, -1, -1) -0.0721 ( 6.577, -1.163, -2.014) 6.976
Fe1 Fe1 ( -1, 2, -1) -0.0721 (-3.289, 5.814, -2.014) 6.976
Fe1 Fe1 ( 1, -2, 1) -0.0721 ( 3.289, -5.814, 2.014) 6.976
Fe1 Fe1 ( 0, -1, -3) -0.0726 ( 3.289, 1.163, -6.042) 6.976
Fe1 Fe1 ( 0, 1, 3) -0.0726 (-3.289, -1.163, 6.042) 6.976
Fe1 Fe1 ( -3, -1, 0) -0.0726 (-6.577, -2.325, 0.000) 6.976
Fe1 Fe1 ( -3, 0, -1) -0.0726 (-6.577, 1.163, -2.014) 6.976
Fe1 Fe1 ( -1, 0, -3) -0.0726 (-0.000, 3.488, -6.042) 6.976
Fe1 Fe1 ( 0, -3, -1) -0.0726 ( 3.289, -5.814, -2.014) 6.976
Fe1 Fe1 ( 0, 3, 1) -0.0726 (-3.289, 5.814, 2.014) 6.976
Fe1 Fe1 ( 1, 0, 3) -0.0726 ( 0.000, -3.488, 6.042) 6.976
Fe1 Fe1 ( 3, 0, 1) -0.0726 ( 6.577, -1.163, 2.014) 6.976
Fe1 Fe1 ( 3, 1, 0) -0.0726 ( 6.577, 2.325, 0.000) 6.976
Fe1 Fe1 ( -1, -3, 0) -0.0726 (-0.000, -6.976, 0.000) 6.976
Fe1 Fe1 ( 1, 3, 0) -0.0726 ( 0.000, 6.976, 0.000) 6.976
Fe1 Fe1 ( -3, -2, -3) -0.0721 (-3.289, -1.163, -6.042) 6.976
Fe1 Fe1 ( 3, 2, 3) -0.0721 ( 3.289, 1.163, 6.042) 6.976
Fe1 Fe1 ( -3, -3, -2) -0.0721 (-3.289, -4.651, -4.028) 6.976
Fe1 Fe1 ( -2, -3, -3) -0.0721 (-0.000, -3.488, -6.042) 6.976
Fe1 Fe1 ( 2, 3, 3) -0.0721 ( 0.000, 3.488, 6.042) 6.976
Fe1 Fe1 ( 3, 3, 2) -0.0721 ( 3.289, 4.651, 4.028) 6.976
Fe1 Fe1 ( 0, 0, -3) 2.3506 ( 2.467, 3.488, -6.042) 7.400
Fe1 Fe1 ( 0, 0, 3) 2.3506 (-2.467, -3.488, 6.042) 7.400
Fe1 Fe1 ( -3, 0, 0) 2.3506 (-7.400, 0.000, 0.000) 7.400
Fe1 Fe1 ( -2, 1, -2) -0.3453 (-4.111, 4.651, -4.028) 7.400
Fe1 Fe1 ( -1, 2, 2) -0.3453 (-5.755, 2.325, 4.028) 7.400
Fe1 Fe1 ( 1, -2, -2) -0.3453 ( 5.755, -2.325, -4.028) 7.400
Fe1 Fe1 ( 2, -1, 2) -0.3453 ( 4.111, -4.651, 4.028) 7.400
Fe1 Fe1 ( 3, 0, 0) 2.3506 ( 7.400, 0.000, 0.000) 7.400
Fe1 Fe1 ( -2, -2, 1) -0.3453 (-4.111, -5.814, 2.014) 7.400
Fe1 Fe1 ( 0, -3, 0) 2.3506 ( 2.467, -6.976, 0.000) 7.400
Fe1 Fe1 ( 0, 3, 0) 2.3506 (-2.467, 6.976, 0.000) 7.400
Fe1 Fe1 ( 2, 2, -1) -0.3453 ( 4.111, 5.814, -2.014) 7.400
Fe1 Fe1 ( 0, -2, -3) -0.3448 ( 4.111, -1.163, -6.042) 7.400
Fe1 Fe1 ( 0, 2, 3) -0.3448 (-4.111, 1.163, 6.042) 7.400
Fe1 Fe1 ( -3, 0, -2) -0.3448 (-5.755, 2.325, -4.028) 7.400
Fe1 Fe1 ( -2, 0, -3) -0.3448 (-2.467, 3.488, -6.042) 7.400
Fe1 Fe1 ( 0, -3, -2) -0.3448 ( 4.111, -4.651, -4.028) 7.400
Fe1 Fe1 ( 0, 3, 2) -0.3448 (-4.111, 4.651, 4.028) 7.400
Fe1 Fe1 ( 2, 0, 3) -0.3448 ( 2.467, -3.488, 6.042) 7.400
Fe1 Fe1 ( 3, 0, 2) -0.3448 ( 5.755, -2.325, 4.028) 7.400
Fe1 Fe1 ( -3, -2, 0) -0.3448 (-5.755, -4.651, 0.000) 7.400
Fe1 Fe1 ( -2, -3, 0) -0.3448 (-2.467, -6.976, 0.000) 7.400
Fe1 Fe1 ( 2, 3, 0) -0.3448 ( 2.467, 6.976, 0.000) 7.400
Fe1 Fe1 ( 3, 2, 0) -0.3448 ( 5.755, 4.651, 0.000) 7.400
Fe1 Fe1 ( -1, -3, -3) -0.3448 ( 2.467, -3.488, -6.042) 7.400
Fe1 Fe1 ( 1, 3, 3) -0.3448 (-2.467, 3.488, 6.042) 7.400
Fe1 Fe1 ( -3, -3, -1) -0.3448 (-4.111, -5.814, -2.014) 7.400
Fe1 Fe1 ( -3, -1, -3) -0.3448 (-4.111, 1.163, -6.042) 7.400
Fe1 Fe1 ( 3, 1, 3) -0.3448 ( 4.111, -1.163, 6.042) 7.400
Fe1 Fe1 ( 3, 3, 1) -0.3448 ( 4.111, 5.814, 2.014) 7.400
Fe1 Fe1 ( -3, -3, -3) 2.3493 (-2.467, -3.488, -6.042) 7.400
Fe1 Fe1 ( 3, 3, 3) 2.3493 ( 2.467, 3.488, 6.042) 7.400
Fe1 Fe1 ( -2, 0, 2) 0.6500 (-6.577, -2.325, 4.028) 8.056
Fe1 Fe1 ( -2, 2, 0) 0.6500 (-6.577, 4.651, 0.000) 8.056
Fe1 Fe1 ( 0, -2, 2) 0.6500 ( 0.000, -6.976, 4.028) 8.056
Fe1 Fe1 ( 0, 2, -2) 0.6500 ( 0.000, 6.976, -4.028) 8.056
Fe1 Fe1 ( 2, -2, 0) 0.6500 ( 6.577, -4.651, 0.000) 8.056
Fe1 Fe1 ( 2, 0, -2) 0.6500 ( 6.577, 2.325, -4.028) 8.056
Fe1 Fe1 ( -2, -1, 2) -0.0256 (-5.755, -4.651, 4.028) 8.425
Fe1 Fe1 ( -2, 1, 2) -0.0256 (-7.400, 0.000, 4.028) 8.425
Fe1 Fe1 ( -2, 2, -1) -0.0256 (-5.755, 5.814, -2.014) 8.425
Fe1 Fe1 ( -2, 2, 1) -0.0256 (-7.400, 3.488, 2.014) 8.425
Fe1 Fe1 ( -1, -2, 2) -0.0256 (-2.467, -6.976, 4.028) 8.425
Fe1 Fe1 ( -1, 2, -2) -0.0256 (-2.467, 6.976, -4.028) 8.425
Fe1 Fe1 ( 1, -2, 2) -0.0256 ( 2.467, -6.976, 4.028) 8.425
Fe1 Fe1 ( 1, 2, -2) -0.0256 ( 2.467, 6.976, -4.028) 8.425
Fe1 Fe1 ( 2, -2, -1) -0.0256 ( 7.400, -3.488, -2.014) 8.425
Fe1 Fe1 ( 2, -2, 1) -0.0256 ( 5.755, -5.814, 2.014) 8.425
Fe1 Fe1 ( 2, -1, -2) -0.0256 ( 7.400, -0.000, -4.028) 8.425
Fe1 Fe1 ( 2, 1, -2) -0.0256 ( 5.755, 4.651, -4.028) 8.425
Fe1 Fe1 ( -3, -1, 1) -0.0253 (-7.400, -3.488, 2.014) 8.425
Fe1 Fe1 ( -3, 1, -1) -0.0253 (-7.400, 3.488, -2.014) 8.425
Fe1 Fe1 ( -1, -3, 1) -0.0253 (-0.822, -8.139, 2.014) 8.425
Fe1 Fe1 ( -1, 1, 3) -0.0253 (-5.755, -1.163, 6.042) 8.425
Fe1 Fe1 ( 1, -1, -3) -0.0253 ( 5.755, 1.163, -6.042) 8.425
Fe1 Fe1 ( 1, 3, -1) -0.0253 ( 0.822, 8.139, -2.014) 8.425
Fe1 Fe1 ( 3, -1, 1) -0.0253 ( 7.400, -3.488, 2.014) 8.425
Fe1 Fe1 ( 3, 1, -1) -0.0253 ( 7.400, 3.488, -2.014) 8.425
Fe1 Fe1 ( -1, 1, -3) -0.0253 (-0.822, 5.814, -6.042) 8.425
Fe1 Fe1 ( -1, 3, 1) -0.0253 (-5.755, 5.814, 2.014) 8.425
Fe1 Fe1 ( 1, -3, -1) -0.0253 ( 5.755, -5.814, -2.014) 8.425
Fe1 Fe1 ( 1, -1, 3) -0.0253 ( 0.822, -5.814, 6.042) 8.425
Fe1 Fe1 ( -3, 0, 1) -0.0254 (-8.222, -1.163, 2.014) 8.544
Fe1 Fe1 ( 3, 0, -1) -0.0254 ( 8.222, 1.163, -2.014) 8.544
Fe1 Fe1 ( -3, 1, 0) -0.0254 (-8.222, 2.325, 0.000) 8.544
Fe1 Fe1 ( -1, 0, 3) -0.0254 (-4.933, -3.488, 6.042) 8.544
Fe1 Fe1 ( 0, -3, 1) -0.0254 ( 1.644, -8.139, 2.014) 8.544
Fe1 Fe1 ( 0, -1, 3) -0.0254 (-1.644, -5.814, 6.042) 8.544
Fe1 Fe1 ( 0, 1, -3) -0.0254 ( 1.644, 5.814, -6.042) 8.544
Fe1 Fe1 ( 0, 3, -1) -0.0254 (-1.644, 8.139, -2.014) 8.544
Fe1 Fe1 ( 1, 0, -3) -0.0254 ( 4.933, 3.488, -6.042) 8.544
Fe1 Fe1 ( 3, -1, 0) -0.0254 ( 8.222, -2.325, 0.000) 8.544
Fe1 Fe1 ( -1, 3, 0) -0.0254 (-4.933, 6.976, 0.000) 8.544
Fe1 Fe1 ( 1, -3, 0) -0.0254 ( 4.933, -6.976, 0.000) 8.544
Fe1 Fe1 ( -3, -3, 0) -0.2856 (-4.933, -6.976, 0.000) 8.544
Fe1 Fe1 ( -3, 0, -3) -0.2856 (-4.933, 3.488, -6.042) 8.544
Fe1 Fe1 ( 0, -3, -3) -0.2856 ( 4.933, -3.488, -6.042) 8.544
Fe1 Fe1 ( 0, 3, 3) -0.2856 (-4.933, 3.488, 6.042) 8.544
Fe1 Fe1 ( 3, 0, 3) -0.2856 ( 4.933, -3.488, 6.042) 8.544
Fe1 Fe1 ( 3, 3, 0) -0.2856 ( 4.933, 6.976, 0.000) 8.544
Fe1 Fe1 ( -3, 1, -2) -0.0358 (-6.577, 4.651, -4.028) 9.007
Fe1 Fe1 ( -1, 2, 3) -0.0358 (-6.577, 1.163, 6.042) 9.007
Fe1 Fe1 ( 1, -2, -3) -0.0358 ( 6.577, -1.163, -6.042) 9.007
Fe1 Fe1 ( 3, -1, 2) -0.0358 ( 6.577, -4.651, 4.028) 9.007
Fe1 Fe1 ( -3, -2, 1) -0.0358 (-6.577, -5.814, 2.014) 9.007
Fe1 Fe1 ( -2, -3, 1) -0.0358 (-3.289, -8.139, 2.014) 9.007
Fe1 Fe1 ( -2, 1, -3) -0.0358 (-3.289, 5.814, -6.042) 9.007
Fe1 Fe1 ( -1, 3, 2) -0.0358 (-6.577, 4.651, 4.028) 9.007
Fe1 Fe1 ( 1, -3, -2) -0.0358 ( 6.577, -4.651, -4.028) 9.007
Fe1 Fe1 ( 2, -1, 3) -0.0358 ( 3.289, -5.814, 6.042) 9.007
Fe1 Fe1 ( 2, 3, -1) -0.0358 ( 3.289, 8.139, -2.014) 9.007
Fe1 Fe1 ( 3, 2, -1) -0.0358 ( 6.577, 5.814, -2.014) 9.007
Fe1 Fe1 ( -3, 1, 1) -0.0259 (-9.044, 1.163, 2.014) 9.338
Fe1 Fe1 ( 3, -1, -1) -0.0259 ( 9.044, -1.163, -2.014) 9.338
Fe1 Fe1 ( -1, -1, 3) -0.0259 (-4.111, -5.814, 6.042) 9.338
Fe1 Fe1 ( -1, 3, -1) -0.0259 (-4.111, 8.139, -2.014) 9.338
Fe1 Fe1 ( 1, -3, 1) -0.0259 ( 4.111, -8.139, 2.014) 9.338
Fe1 Fe1 ( 1, 1, -3) -0.0259 ( 4.111, 5.814, -6.042) 9.338
Fe1 Fe1 ( -2, -2, 2) 0.5623 (-4.933, -6.976, 4.028) 9.446
Fe1 Fe1 ( -2, 2, -2) 0.5623 (-4.933, 6.976, -4.028) 9.446
Fe1 Fe1 ( -2, 2, 2) 0.5623 (-8.222, 2.325, 4.028) 9.446
Fe1 Fe1 ( 2, -2, -2) 0.5623 ( 8.222, -2.325, -4.028) 9.446
Fe1 Fe1 ( 2, -2, 2) 0.5623 ( 4.933, -6.976, 4.028) 9.446
Fe1 Fe1 ( 2, 2, -2) 0.5623 ( 4.933, 6.976, -4.028) 9.446
Fe1 Fe1 ( -3, 0, 2) 0.5624 (-9.044, -2.325, 4.028) 10.170
Fe1 Fe1 ( -3, 2, 0) 0.5624 (-9.044, 4.651, 0.000) 10.170
Fe1 Fe1 ( -2, 0, 3) 0.5624 (-7.400, -3.488, 6.042) 10.170
Fe1 Fe1 ( -2, 3, 0) 0.5624 (-7.400, 6.976, 0.000) 10.170
Fe1 Fe1 ( 0, -3, 2) 0.5624 ( 0.822, -9.302, 4.028) 10.170
Fe1 Fe1 ( 0, -2, 3) 0.5624 (-0.822, -8.139, 6.042) 10.170
Fe1 Fe1 ( 0, 2, -3) 0.5624 ( 0.822, 8.139, -6.042) 10.170
Fe1 Fe1 ( 0, 3, -2) 0.5624 (-0.822, 9.302, -4.028) 10.170
Fe1 Fe1 ( 2, -3, 0) 0.5624 ( 7.400, -6.976, 0.000) 10.170
Fe1 Fe1 ( 2, 0, -3) 0.5624 ( 7.400, 3.488, -6.042) 10.170
Fe1 Fe1 ( 3, -2, 0) 0.5624 ( 9.044, -4.651, 0.000) 10.170
Fe1 Fe1 ( 3, 0, -2) 0.5624 ( 9.044, 2.325, -4.028) 10.170
Fe1 Fe1 ( -3, 1, -3) 0.0875 (-5.755, 5.814, -6.042) 10.170
Fe1 Fe1 ( -1, 3, 3) 0.0875 (-7.400, 3.488, 6.042) 10.170
Fe1 Fe1 ( 1, -3, -3) 0.0875 ( 7.400, -3.488, -6.042) 10.170
Fe1 Fe1 ( 3, -1, 3) 0.0875 ( 5.755, -5.814, 6.042) 10.170
Fe1 Fe1 ( -3, -3, 1) 0.0875 (-5.755, -8.139, 2.014) 10.170
Fe1 Fe1 ( 3, 3, -1) 0.0875 ( 5.755, 8.139, -2.014) 10.170
Fe1 Fe1 ( -3, -1, 2) 0.2449 (-8.222, -4.651, 4.028) 10.269
Fe1 Fe1 ( 3, 1, -2) 0.2449 ( 8.222, 4.651, -4.028) 10.269
Fe1 Fe1 ( -3, 2, -1) 0.2449 (-8.222, 5.814, -2.014) 10.269
Fe1 Fe1 ( -2, 1, 3) 0.2449 (-8.222, -1.163, 6.042) 10.269
Fe1 Fe1 ( -2, 3, 1) 0.2449 (-8.222, 5.814, 2.014) 10.269
Fe1 Fe1 ( -1, -3, 2) 0.2449 (-1.644, -9.302, 4.028) 10.269
Fe1 Fe1 ( -1, 2, -3) 0.2449 (-1.644, 8.139, -6.042) 10.269
Fe1 Fe1 ( 1, -2, 3) 0.2449 ( 1.644, -8.139, 6.042) 10.269
Fe1 Fe1 ( 1, 3, -2) 0.2449 ( 1.644, 9.302, -4.028) 10.269
Fe1 Fe1 ( 2, -3, -1) 0.2449 ( 8.222, -5.814, -2.014) 10.269
Fe1 Fe1 ( 2, -1, -3) 0.2449 ( 8.222, 1.163, -6.042) 10.269
Fe1 Fe1 ( 3, -2, 1) 0.2449 ( 8.222, -5.814, 2.014) 10.269
Fe1 Fe1 ( -3, 1, 2) -0.0249 (-9.866, 0.000, 4.028) 10.657
Fe1 Fe1 ( -3, 2, 1) -0.0249 (-9.866, 3.488, 2.014) 10.657
Fe1 Fe1 ( 3, -2, -1) -0.0249 ( 9.866, -3.488, -2.014) 10.657
Fe1 Fe1 ( 3, -1, -2) -0.0249 ( 9.866, -0.000, -4.028) 10.657
Fe1 Fe1 ( -2, -1, 3) -0.0249 (-6.577, -5.814, 6.042) 10.657
Fe1 Fe1 ( -2, 3, -1) -0.0249 (-6.577, 8.139, -2.014) 10.657
Fe1 Fe1 ( -1, -2, 3) -0.0249 (-3.289, -8.139, 6.042) 10.657
Fe1 Fe1 ( -1, 3, -2) -0.0249 (-3.289, 9.302, -4.028) 10.657
Fe1 Fe1 ( 1, -3, 2) -0.0249 ( 3.289, -9.302, 4.028) 10.657
Fe1 Fe1 ( 1, 2, -3) -0.0249 ( 3.289, 8.139, -6.042) 10.657
Fe1 Fe1 ( 2, -3, 1) -0.0249 ( 6.577, -8.139, 2.014) 10.657
Fe1 Fe1 ( 2, 1, -3) -0.0249 ( 6.577, 5.814, -6.042) 10.657
Fe1 Fe1 ( -3, -2, 2) 0.2445 (-7.400, -6.976, 4.028) 10.938
Fe1 Fe1 ( -3, 2, -2) 0.2445 (-7.400, 6.976, -4.028) 10.938
Fe1 Fe1 ( -2, 2, -3) 0.2445 (-4.111, 8.139, -6.042) 10.938
Fe1 Fe1 ( -2, 2, 3) 0.2445 (-9.044, 1.163, 6.042) 10.938
Fe1 Fe1 ( -2, 3, 2) 0.2445 (-9.044, 4.651, 4.028) 10.938
Fe1 Fe1 ( 2, -3, -2) 0.2445 ( 9.044, -4.651, -4.028) 10.938
Fe1 Fe1 ( 2, -2, -3) 0.2445 ( 9.044, -1.163, -6.042) 10.938
Fe1 Fe1 ( 2, -2, 3) 0.2445 ( 4.111, -8.139, 6.042) 10.938
Fe1 Fe1 ( 3, -2, 2) 0.2445 ( 7.400, -6.976, 4.028) 10.938
Fe1 Fe1 ( 3, 2, -2) 0.2445 ( 7.400, 6.976, -4.028) 10.938
Fe1 Fe1 ( -2, -3, 2) 0.2445 (-4.111, -9.302, 4.028) 10.938
Fe1 Fe1 ( 2, 3, -2) 0.2445 ( 4.111, 9.302, -4.028) 10.938
Fe1 Fe1 ( -3, 2, 2) 0.6498 (-10.688, 2.325, 4.028) 11.656
Fe1 Fe1 ( 3, -2, -2) 0.6498 (10.688, -2.325, -4.028) 11.656
Fe1 Fe1 ( -2, -2, 3) 0.6498 (-5.755, -8.139, 6.042) 11.656
Fe1 Fe1 ( -2, 3, -2) 0.6498 (-5.755, 9.302, -4.028) 11.656
Fe1 Fe1 ( 2, -3, 2) 0.6498 ( 5.755, -9.302, 4.028) 11.656
Fe1 Fe1 ( 2, 2, -3) 0.6498 ( 5.755, 8.139, -6.042) 11.656
Fe1 Fe1 ( -3, 0, 3) 0.0870 (-9.866, -3.488, 6.042) 12.084
Fe1 Fe1 ( -3, 3, 0) 0.0870 (-9.866, 6.976, 0.000) 12.084
Fe1 Fe1 ( 0, -3, 3) 0.0870 (-0.000, -10.465, 6.042) 12.084
Fe1 Fe1 ( 0, 3, -3) 0.0870 ( 0.000, 10.465, -6.042) 12.084
Fe1 Fe1 ( 3, -3, 0) 0.0870 ( 9.866, -6.976, 0.000) 12.084
Fe1 Fe1 ( 3, 0, -3) 0.0870 ( 9.866, 3.488, -6.042) 12.084
Fe1 Fe1 ( -2, 3, 3) 0.5623 (-9.866, 3.488, 6.042) 12.084
Fe1 Fe1 ( 2, -3, -3) 0.5623 ( 9.866, -3.488, -6.042) 12.084
Fe1 Fe1 ( -3, -3, 2) 0.5623 (-6.577, -9.302, 4.028) 12.084
Fe1 Fe1 ( -3, 2, -3) 0.5623 (-6.577, 8.139, -6.042) 12.084
Fe1 Fe1 ( 3, -2, 3) 0.5623 ( 6.577, -8.139, 6.042) 12.084
Fe1 Fe1 ( 3, 3, -2) 0.5623 ( 6.577, 9.302, -4.028) 12.084
Fe1 Fe1 ( -3, 1, 3) -0.0358 (-10.688, -1.163, 6.042) 12.333
Fe1 Fe1 ( -3, 3, 1) -0.0358 (-10.688, 5.814, 2.014) 12.333
Fe1 Fe1 ( 3, -3, -1) -0.0358 (10.688, -5.814, -2.014) 12.333
Fe1 Fe1 ( 3, -1, -3) -0.0358 (10.688, 1.163, -6.042) 12.333
Fe1 Fe1 ( -3, -1, 3) -0.0358 (-9.044, -5.814, 6.042) 12.333
Fe1 Fe1 ( -3, 3, -1) -0.0358 (-9.044, 8.139, -2.014) 12.333
Fe1 Fe1 ( -1, -3, 3) -0.0358 (-2.467, -10.465, 6.042) 12.333
Fe1 Fe1 ( -1, 3, -3) -0.0358 (-2.467, 10.465, -6.042) 12.333
Fe1 Fe1 ( 1, -3, 3) -0.0358 ( 2.467, -10.465, 6.042) 12.333
Fe1 Fe1 ( 1, 3, -3) -0.0358 ( 2.467, 10.465, -6.042) 12.333
Fe1 Fe1 ( 3, -3, 1) -0.0358 ( 9.044, -8.139, 2.014) 12.333
Fe1 Fe1 ( 3, 1, -3) -0.0358 ( 9.044, 5.814, -6.042) 12.333
Fe1 Fe1 ( -3, 2, 3) -0.0251 (-11.511, 1.163, 6.042) 13.052
Fe1 Fe1 ( -3, 3, 2) -0.0251 (-11.511, 4.651, 4.028) 13.052
Fe1 Fe1 ( 3, -3, -2) -0.0251 (11.511, -4.651, -4.028) 13.052
Fe1 Fe1 ( 3, -2, -3) -0.0251 (11.511, -1.163, -6.042) 13.052
Fe1 Fe1 ( -3, -2, 3) -0.0251 (-8.222, -8.139, 6.042) 13.052
Fe1 Fe1 ( -3, 3, -2) -0.0251 (-8.222, 9.302, -4.028) 13.052
Fe1 Fe1 ( -2, -3, 3) -0.0251 (-4.933, -10.465, 6.042) 13.052
Fe1 Fe1 ( -2, 3, -3) -0.0251 (-4.933, 10.465, -6.042) 13.052
Fe1 Fe1 ( 2, -3, 3) -0.0251 ( 4.933, -10.465, 6.042) 13.052
Fe1 Fe1 ( 2, 3, -3) -0.0251 ( 4.933, 10.465, -6.042) 13.052
Fe1 Fe1 ( 3, -3, 2) -0.0251 ( 8.222, -9.302, 4.028) 13.052
Fe1 Fe1 ( 3, 2, -3) -0.0251 ( 8.222, 8.139, -6.042) 13.052
Fe1 Fe1 ( -3, 3, 3) -0.0241 (-12.333, 3.488, 6.042) 14.169
Fe1 Fe1 ( 3, -3, -3) -0.0241 (12.333, -3.488, -6.042) 14.169
Fe1 Fe1 ( -3, 3, -3) -0.0241 (-7.400, 10.465, -6.042) 14.169
Fe1 Fe1 ( 3, -3, 3) -0.0241 ( 7.400, -10.465, 6.042) 14.169
Fe1 Fe1 ( -3, -3, 3) -0.0241 (-7.400, -10.465, 6.042) 14.169
Fe1 Fe1 ( 3, 3, -3) -0.0241 ( 7.400, 10.465, -6.042) 14.169

There was some difference in total energies,etc. between the two SIESTA runs. The SIESTA 4.1.5 run I guess should be using the same generation SIESTA as in the tutorial page.

Best regards,

Espen

Xu He

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Nov 3, 2025, 8:19:44 AM11/3/25

to TB2J

Hello,

Thanks for finding the bug and the solution. It is very strange that on my computer the file is there.

I updated the package to v0.9.12.16 and the bug should be fixed.

Regarding the difference of the two SIESTA version, what I know is that the default algorithm for generating the basis set has been changed. But I am not sure this is the only reason.

Best regards,

HeXu

Gavin Abo

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Nov 4, 2025, 4:20:41 AM11/4/25

to TB2J

I checked hamiltonio-0.2.7.tar.gz to see if the myTB.py was still missing or not at:

https://pypi.org/project/HamiltonIO/#files

However, after I downloaded and checked it, the myTB.py file still seems to be missing:

(venv) username@computername:~$ wget https://files.pythonhosted.org/packages/1b/70/f6e0043061c67f84f792d5d7e8dc06794d5cc7d71cdd38282d980b5126c4/hamiltonio-0.2.7.tar.gz
...

(venv) username@computername:~$ tar xvf hamiltonio-0.2.7.tar.gz
...
(venv) username@computername:~$ ls ~/hamiltonio-0.2.7/HamiltonIO/wannier/myTB.py
ls: cannot access '/home/username/hamiltonio-0.2.7/HamiltonIO/wannier/myTB.py': No such file or directory

For a test, I added myTB.py from the github repository:

(venv) username@computername:~$ cd hamiltonio-0.2.7/HamiltonIO/wannier/
(venv) username@computername:~/hamiltonio-0.2.7/HamiltonIO/wannier$ wget https://raw.githubusercontent.com/mailhexu/HamiltonIO/refs/heads/main/HamiltonIO/wannier/myTB.py
(venv) username@computername:~/hamiltonio-0.2.7/HamiltonIO/wannier$ ls ~/hamiltonio-0.2.7/HamiltonIO/wannier/myTB.py
/home/username/hamiltonio-0.2.7/HamiltonIO/wannier/myTB.py

I tried to build it, but myTB.py did not show up in the build output (i.e., build.out):

(venv) username@computername:~/hamiltonio-0.2.7/HamiltonIO/wannier$ cd ../..
(venv) username@computername:~/hamiltonio-0.2.7$ rm -rf dist
(venv) username@computername:~/hamiltonio-0.2.7$ rm -rf HamiltonIO.egg-info/
(venv) username@computername:~/hamiltonio-0.2.7$ python3 -m build >& build.out
(venv) username@computername:~/hamiltonio-0.2.7$ grep myTB.py build.out

I noticed for HamiltonIO version 0.2.5 in the github repository that a [tool.setuptools] block did not exist in the pyproject.toml file:

https://github.com/mailhexu/HamiltonIO/blob/main/pyproject.toml

I tried removing that block. In other words, the following:

(venv) username@computername:~/hamiltonio-0.2.7$ grep -e tool.setuptools -e "packages =" pyproject.toml
[tool.setuptools]
packages = ["HamiltonIO"]
(venv) username@computername:~/hamiltonio-0.2.7$ gedit pyproject.toml
(venv) username@computername:~/hamiltonio-0.2.7$ grep -e tool.setuptools -e "packages =" pyproject.toml

The myTB.py appeared in the build output after doing that:

(venv) username@computername:~/hamiltonio-0.2.7$ rm -rf dist
(venv) username@computername:~/hamiltonio-0.2.7$ rm -rf HamiltonIO.egg-info/
(venv) username@computername:~/hamiltonio-0.2.7$ python3 -m build >& build.out
(venv) username@computername:~/hamiltonio-0.2.7$ grep myTB.py build.out
copying HamiltonIO/wannier/myTB.py -> hamiltonio-0.2.7/HamiltonIO/wannier
copying HamiltonIO/wannier/myTB.py -> build/lib/HamiltonIO/wannier
copying build/lib/HamiltonIO/wannier/myTB.py -> build/bdist.linux-x86_64/wheel/./HamiltonIO/wannier
adding 'HamiltonIO/wannier/myTB.py'

I hoping that can help for resolving the issue.

Best Regards,

Gavin

TB2J user

Xu He

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Nov 4, 2025, 6:17:12 AM11/4/25

to TB2J

Hello Gavin,

Thanks! Indeed this could be the problem. I asked GPT and it says this line will only include the top level directory of the HamiltonIO package, but it is strange only this file is missing.

I have changed this line from

packages = ["HamiltonIO"]
to

packages = {find = {}}

And it seems to work.

Please upgrade to the most recent version of HamiltonIO.

pip install -U HamiltonIO

Best regards,

Xu He

Gavin Abo

unread,

Nov 4, 2025, 8:22:12 AM11/4/25

to TB2J

Thanks, after running "pip install -U HamiltonIO", the myTB.py file was included such that it is working now.-Gavin

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