[Pw_forum] partial DOS

[Javad hashemifar]

Dear PWscf users

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.
Is it possible to calculate the Cartesian partial d DOS from the
spherical components of d generated by projwfc.x ?
The dz2 orbital obviously is equal to m=0 components of d but what
about other Cartesian components.

Thanks in advance
Kind regards
Javad Hashemifar


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Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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