[Wannier] Unusual grid size in geninterp output

[Giovanni Pizzi]

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 <vh261281 at dal.ca> 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
Wannier at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20250925/06f3fc1e/attachment-0001.html>