[QE-users] Does max value of k points in BZ change based on sampling?

[Md Jahid Hasan Sagor]

Hi,

I have a question about the behavior of wavevector ranges (|k| min → max)
when increasing the density of k meshes in BZ.

For example, Material: FCC Gold, Grid schemes: Monkhorst–Pack, no shift
(i.e. includes Γ)

Examples of grid sizes:

   -
   Grid size Number of q-points
   19×19×19 6,859
   30×30×30 27,000
   34×34×34 39,304

When one increases the grid density (e.g. from 19×19×19 → 30×30×30 or
34×34×34), should the range of wave vectors (minimum to maximum |q|) remain
the same? Or will the maximum |q| increase just by virtue of having finer
sampling?


Thank you


Best Regards

Md Jahid Hasan

PhD student, Mechanical Engineering

University of Maine
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