Hi, I think it’s simply because your b_2[x] is not zero but -0.000002 Best, Giovanni Pizzi
— Group leader, Materials Software and Data Group, PSI https://www.psi.ch/en/lms/people/giovanni-pizzi Chargé de cours, EPFL and NCCR MARVEL https://people.epfl.ch/giovanni.pizzi http://nccr-marvel.ch/en/people/profile/giovanni-pizzi On 25 Sep 2025, at 23:16, Vahid Askarpour <[email protected]> wrote: Dear Wannier Users, 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: Lattice Vectors (Ang) a_1 3.889564 0.000004 0.000000 a_2 -1.944779 3.368463 0.000000 a_3 0.000000 0.000000 29.964977 Unit Cell Volume: 392.59681 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.615395 0.932647 0.000000 b_2 -0.000002 1.865297 0.000000 b_3 0.000000 0.000000 0.209684 The first non-Gamma grid point in the SiH_geninterp.dat is K_x (1/ang) K_y (1/ang) K_z (1/ang) Energy (eV) -0.9051740863E-08 0.9974841780E-02 0.000000000 -6.472921566 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? Thanks, Vahid Vahid Askarpour Department of Physics and Atmospheric Science Dalhousie University Halifax, Canada _______________________________________________ Wannier mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/wannier
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