[gpaw-users] p-DOS problem
Henrik Oberg
henrikob at kth.se
Fri Jan 21 02:08:56 CET 2011
Hi,
I'm trying to resolve the oxygen p-projected density of states into
p_xy and p_z contributions for a O-Pt(111) system but find my results
a bit confusing. If I use get_orbital_ldos(...angular='p'...) and the
same function with integers corresponding to the p-projectors, i.e.
1,2,3,5,6,7, and summing these, shouldn't I get the same pDOS?
> i n l m
> --------
> 0 2 s_1
> 1 2 p_y
> 2 2 p_z
> 3 2 p_x
> 4 * s_1
> 5 * p_y
> 6 * p_z
> 7 * p_x
> 8 * d_xy
> 9 * d_yz
> 10 * d_3z^2-r^2
> 11 * d_xz
12 * d_x^2-y^2
Regards
Henrik Öberg
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