[CP2K-user] [CP2K:11989] How does CP2K perform BZ integration

[Patrick Gono]

Dear Nam,

Yes, by default, only the gamma point is sampled and you need to converge
with respect to the size of your supercell.

Multiple k-points are implemented, but you might encounter difficulties
with certain methods or approaches that are not conmpatible with multiple
k-point calculations:
https://www.cp2k.org/faq:kpoints

For an example, see this tutorial:
https://www.cp2k.org/exercises:2016_uzh_cmest:band_structure_calculation

Yours sincerely,
Patrick Gono

On Mon, 22 Jul 2019 at 06:09, Nam Tran <trann... at gmail.com> wrote:

> Dear CP2K's experts
>
> I recently moved to CP2K from Quantum Espresso.
> Most of the exercies and publication I found on the CP2K website does not
> use k-point sample for their calculations.
> Is it correct that the BZ integration is perfromed only at Gama point
> only?.
> So in order to increase the accuracy of small unit cell I need
> to MULTIPLE_UNIT_CELLS (That leeds to smaller BZ volume and higher mesh
> density ?)
>
> Best regards
> Nam
>
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