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Hi,
<div>I think it’s simply because your b_2[x] is not zero but -0.000002</div>
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<div>Best,
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Giovanni Pizzi<br>
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<i>Group leader, Materials Software and Data Group, PSI<br>
</i><a href="https://www.psi.ch/en/lms/people/giovanni-pizzi">https://www.psi.ch/en/lms/people/giovanni-pizzi</a></div>
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<i>Chargé de cours, EPFL and NCCR MARVEL</i></div>
<div><a href="https://people.epfl.ch/giovanni.pizzi">https://people.epfl.ch/giovanni.pizzi</a></div>
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<a href="http://nccr-marvel.ch/en/people/profile/giovanni-pizzi">http://nccr-marvel.ch/en/people/profile/giovanni-pizzi</a></div>
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<blockquote type="cite">
<div>On 25 Sep 2025, at 23:16, Vahid Askarpour <vh261281@dal.ca> wrote:</div>
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<div>Dear Wannier Users,<br>
<br>
I am attempting to calculate the energies of hexagonal SiH on a 162x187 fine grid (generated by kmesh.pl) using the geninterp utility of the Wannier90-3.1.0 version. The direct and reciprocal lattice vectors are:<br>
<br>
Lattice Vectors (Ang)<br>
a_1 3.889564 0.000004 0.000000<br>
a_2 -1.944779 3.368463 0.000000<br>
a_3 0.000000 0.000000 29.964977<br>
<br>
Unit Cell Volume: 392.59681 (Ang^3)<br>
<br>
Reciprocal-Space Vectors (Ang^-1)<br>
b_1 1.615395 0.932647 0.000000<br>
b_2 -0.000002 1.865297 0.000000<br>
b_3 0.000000 0.000000 0.209684<br>
<br>
The first non-Gamma grid point in the SiH_geninterp.dat is<br>
<br>
K_x (1/ang) K_y (1/ang) K_z (1/ang) Energy (eV)<br>
-0.9051740863E-08 0.9974841780E-02 0.000000000 -6.472921566 <br>
<br>
<br>
K_y makes sense because 1.865297/187=0.9974841780E-02 but K_x seems too small. Does anyone know why we get such a small K_x increment?<br>
<br>
Thanks,<br>
Vahid<br>
<br>
Vahid Askarpour<br>
Department of Physics and Atmospheric Science<br>
Dalhousie University<br>
Halifax, Canada<br>
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