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Dear all,<br>
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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.<br>
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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?
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Best regards</div>
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