Issues with Wannier analysis in GPAW
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GPAW cannot perform Wannier analysis for cells that are not orthogonal -
GPAW apparently does not generate correct data for Wannier analysis in PW mode. If you try to use a .gpw file from a PW calculation, you get an error that looks something like this:
File "/home/rasmusk/programs/gpaw/gpaw/grid_descriptor.py", line 610, in wannier_matrix
a_nG = (e_G * psit_nG[:nbands].conj()).reshape((nbands, -1))
ValueError: operands could not be broadcast together with shapes (40,35,40) (168,8354)
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The GPAW documentation is not clear that the ASE Wannier module is the one that "should be used"/is more fully featured