[Wien] wien2wannier and local coordinate systems

[Marcus Ekholm]

Dear all,

I am trying to calculate Wannier functions for NiO with wien2wannier and wannier90. I use the attached struct file, which uses hexagonal coordinates. I think this choice of coordinates will make the interpretation of dxy, dxz, .... a bit confusing, since the lattice vectors A, B, C do not point along the Ni-O bonds, as we are used to seeing the (x,y,z)-axes in this context.

So, do I need to use local rotation matrices in the Wien2k scf calculations, or can the rotation of axes be done in wien2wannier, which seems hinted at in the wien2wannier manual?

Best regards

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