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

[Truman Ng Yu]

Hi Lorenzo,

Thanks for your reply. I just set lsym=.false. and no_overlap=.false. and ran bands.x again as you suggested. I'm waiting for the results now.

Just in case it doesn't work, may I have more details on how to find out the intersection points by hand? In the output of the original band structure calculation, K is located at 0.000 and G at 0.750 along the horizontal axis. But I don't know how QE transforms the k vector corresponding to K and G to a single number. I tried to read the source code but didn't understand it.

In the bands calculation, the specific k points are chosen unlike the scf calculation where it's automatic. May I know how the grid is formed based on the specific k points? Then, I'd be able to check that the intersection points lie on the grid.

Thanks.

Regards,
Truman
National University of Singapore
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Lorenzo Paulatto <paulatz at gmail.com>
Sent: Tuesday, March 23, 2021 12:53 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Dense k Point Interpolation to Arbitrary k Points for a Band Structure

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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
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