[Pw_forum] partial DOS

[Paolo Giannozzi]

On Aug 13, 2007, at 9:47 , Javad hashemifar wrote:

> I am using program projwfc.x to calculate partial d DOS. This program
> splits orbital d according to the spherical quantum numbers m and
> generates five partial d DOS corresponding to m=+2 m=+1 .... m=-2 .
> But a more common way of splitting d (at least in solid state) is
> using the Cartesian components dz2 d(x2-y2) dxy dxz and dyz.

are you sure? real combinations of spherical harmonics  are used
everywhere. See the many answers to this same question, of
variants of it, in the pw_forum archive, and here:
http://www.quantum-espresso.org/wiki/index.php/ 
Frequently_Asked_Questions

Paolo

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Paolo Giannozzi, Democritos and University of Udine, Italy