[Pw_forum] d orbital order

[Matteo Cococcioni]

Dear Hanghui,

yes the order of the d states is the same when the occupation matrix is
constructed.

regards,

Matteo

On Fri, Jan 6, 2012 at 2:01 PM, Hanghui Chen <chenhanghuipwscf at gmail.com>wrote:

> 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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>


-- 
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
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