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

[Md Jahid Hasan Sagor]

Hi,

  Some places I mentioned *q* instead of *k*. Please don’t be confused, I
mean it* k points*. Thank you.

Best
Hasan

On Fri, Sep 12, 2025 at 3:26 PM Md Jahid Hasan Sagor <md.sagor at maine.edu>
wrote:

> 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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