[QE-users] Dense k Point Interpolation to Arbitrary k Points for a Band Structure

[Lorenzo Paulatto]

Hello Truman,
the bands code decides if bands cross or avoid using different criteria: per default symmetry, otherwise overlap of wfcs. You may getting a better result by changing criteria. Otherwise, you'll have to find the intersection point by hand, but if it incommensurate with the grid, it will always show as a discontinuity if you zoom in close enough

regards
--
Lorenzo Paulatto - Paris
On Mar 22 2021, at 4:27 pm, Truman Ng Yu <ngtruman at nus.edu.sg> wrote:
>
> Hi QE users,
>
> I'm using QE 6.7MaX. I plotted a band structure with the following k point coordinates.
>
> K_POINTS {crystal_b}
> 2
> 0.375 0.375 0.750 2000 !K
> 0.000 0.000 0.000 2000 !G
>
>
> I'd like to include specific k points in between K and G such that the expected band crossing at the red dot in the figure below is captured in the band structure. How do I choose the k points such that this is possible?
>
>
>
> Thanks.
>
> Regards,
> Truman
> National University of Singapore
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210322/bb14e085/attachment.html>