[Pw_forum] Wavefunction projections

[Stefano de Gironcoli]

In your example
a1 = 5.614610000 x -5.57421000 y + 0.000000000 z
a2 = 5.614610000 x +5.574210000 y + 0.000000000 z
a3 = 0.000000000 x + 0.000000000 y + 12.94533 z
ans d_xy is    x*y ...
that is it has large positive lobes for x=y (ROUGHLY in the a2 
direction) and large negative lobes for x=-y (ROUGHLY in the a1 direction).

stefano


Lex Kemper wrote:
> Hello PWSCF community,
>
> I have a brief question. projwfc.x projects the charge density onto 
> atomic orbitals, which are Ylms time a radial coordinate. The brief 
> question is what direction the Ylms are oriented with respect to. 
> Suppose I have a crystal structure described by:
>
> CELL_PARAMETERS (alat)
>    5.614610000   -5.57421000   0.000000000
>    5.614610000   5.574210000   0.000000000
>    0.000000000   0.000000000  12.94533
>
>
> then if I look at the d orbital, and the projection onto d_{xz}, is that 
> along a1 (5.61,-5.57,0) or some other direction?
>
> Thanks,
>
> Lex Kemper
> Department of Physics
> University of Florida
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