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Non-orthorombic unit cells give wrong results

Open simonganne01 opened this issue 1 year ago • 0 comments

Hi When plotting the maximally localized wannier orbitals in VESTA i noticed something weird when I have a unit cell with non-orthogonal basis-vectors. The orbitals were not centered on the atoms. It looks like they are a little bit translated. I think this is a bug in the pywannier90 code because I do not get this deviation when I use VASP. Is something wrong with a basis-transformation somewhere? @hungpham2017

simonganne01 avatar May 02 '24 12:05 simonganne01