[Pw_forum] d orbital order

[Hanghui Chen]

Dear PWscf developers,
     I have a simple question. I know that in the post-processing, the
atomic projection of d-orbital has the following order: dz^2, dxz, dyz,
dx^2-y^2 and dxy. However, when I turn on the Hubbard U on d orbitals,
there is an 'occupations' matrix which is calculated based on atomic
d-orbital. Does any one know the order of d-orbital basis? Is it the same
as the orbital order of atomic projection in the post processing?
     Thank you very much.

Hanghui Chen
Department of Physics
Yale University
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