[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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