[QE-users] Discrepancy in k-point sampling

[Zimmi Singh]

Dear QE Community,

I am facing an unexpected discrepancy in k-point sampling during
calculations for VS₂ and VSe₂, both of which have hexagonal symmetry. I
used the same Monkhorst-Pack k-point grid (K_POINTS automatic 18x18x1) for
both, yet the number of k-points in the irreducible Brillouin zone (IBZ)
differs significantly:

   - VS₂: 37 k-points
   - VSe₂: 164 k-points

To investigate, I also defined the lattice structure of VSe₂ using ibrav=4,
but the IBZ k-point count remains 164. I have attached the nscf input and
output files for both systems for reference.
I would appreciate any insights on this matter, particularly on how to
reduce the IBZ k-points for VSe₂, as it is critical for GW calculations. I
also appreciate your time and suggestions.

-- 
*Best Regards*
Zimmi Singh

*Research_Scholar *


*Department of Metallurgical and Materials Engineering Indian Institute of
Technology, Kharagpur Kharagpur, India*
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