[Wannier] Incorrect k path length

[Christoph Wolf]

iirc PWSCF and Wannier use different units: A while ago Nicola Mazari wrote:

Wannier 90  writes those in units
of 1/Angstrom, while QE writes them in units of 2 pi/alat


HTH

Chris

On Mon, 11 Jan 2021 at 12:49, Zeeshan Ahmad <azeeshan at uchicago.edu> wrote:

> Hi,
>
> While trying to compare band structures using quantum espresso and
> wannier90, I found that the k path length is different in quantum espresso
> and wannier90. Here is the k path I used in the .win file:
>
> begin kpoint_path
> M 0.500000 0.500000 0.000000 R 0.500000 0.500000 0.500000
> R 0.500000 0.500000 0.500000 G 0.000000 0.000000 0.000000
> G 0.000000 0.000000 0.000000 X 0.500000 0.000000 0.000000
> X 0.500000 0.000000 0.000000 M 0.500000 0.500000 0.000000
> end kpoint_path
>
> The path length should be 2.366 (calculated correctly by quantum espresso
> bands.x) but 2.50 calculated by wannier90. Here is the band.labelinfo.dat
> file
>
> M                               1         0.0000000000      0.5000000000
>     0.5000000000      0.0000000000
> R                             101         0.5293331999      0.5000000000
>     0.5000000000      0.5000000000
> G                             274         1.4461651961      0.0000000000
>     0.0000000000      0.0000000000
> X                             374         1.9754983960      0.5000000000
>     0.0000000000      0.0000000000
> M                             474         2.5048315959      0.5000000000
>     0.5000000000      0.0000000000
>
> Please let me know what could be causing this. This is causing problems
> comparing the two band structures but when I rescale the 2.5 to 2.36, the
> correct features are produced.
>
> Zeeshan
>
> --
> Zeeshan Ahmad
> Postdoctoral Researcher
> Pritzker School of Molecular Engineering
> University of Chicago
>
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>


-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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