[Wannier] Problem Symmetry Adapted WFs

[Oier Arcelus]

Dear All,


I am trying to calculate symmetry adapted wannier functions in order to get my wannier functions of a concrete subset of bands centered at the exact atomic positions. I run pw2wannier and get the .amn .dmn. mmn. and .eig files, and then run wannier.x with the site_symmetry = .true. tag. When I calculate the interpolated band structure the match is almost perfect with the original bandstructure. However when I plot the wannier functions, both symmetry- and non-symmetry adapted wannier functions look almost the same, and indeed the centers of my WFs are not the same as the atomic positions in the symmetry adapted case. Looking at the output file it looks like wannier90 is considering the symmetry of the structure, but then the wannier centres are misplaced.


Am I missing something?


Best regards,


Oier.
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