[Wannier] Rapid osacillations in Wannier interpolated Band Structure
paulatz at gmail.com
Fri Mar 22 11:22:44 CET 2019
> I find some rapid oscillations in Wannier interpolated band
> structure compare to DFT one. Which flag need to modify to get rid off
> such oscillations? This may be a very immature question but kindly help me.
assuming that everything else is correct, in particular functions spread
completely minimized: if you're using version 2.1 of Wannier90, you may
try to set use_ws_distance to true, which can improve the interpolation
method and avoid this kind of oscillations. If you're using version 3,
than this option is already active, and your only chance is to use a
finer mesh of k-points for wannierisation.
Lorenzo Paulatto - CNRS/SU Paris
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