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 <azees...@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 > > _______________________________________________ > Wannier mailing list > Wannier@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/wannier > -- Group Leader "Theory of Quantum Systems at Surfaces" IBS Center for Quantum Nanoscience Seoul, South Korea
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