[Wannier] Unusual grid size in geninterp output
Vahid Askarpour
vh261281 at dal.ca
Thu Sep 25 23:16:54 CEST 2025
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
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