[Wannier] Incorrect k path length

[Zeeshan Ahmad]

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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