[Wannier] Wannier function under applied electric field

Chandan Singh chandan.singh at students.iiserpune.ac.in
Mon Dec 14 05:59:24 CET 2020


Dear Wannier90 users and developers,

Recently I did a Wannier90 calculation for the 2D material under the
applied electric field along z-direction using atom centered Wannier
function (WF) to interpolate the DFT band structure correctly. I observe
some of the WFs shifted from the initial position and have a larger spread.
The total spread of WFs is nearly double with respect to without electric
field calculation.
I have some queries related to this topic.

1. Can the center of Wannier function shift under the electric field?

2. Is it possible to fix the center of Wannier function in Wannier90
calculations?

Sincerely,
Chandan Singh
PhD Student
Department of Physics
IISER Pune, India
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