[Pw_forum] Projected DOS
Paolo Giannozzi
giannozz at nest.sns.it
Wed Jul 28 08:19:07 CEST 2004
On Fri, 23 Jul 2004, Francesco Antoniella wrote:
> The m is not the m of COMPLEX spherical harmonics but is the \mu of the
> REAL spherical harmonics (or CUBIC harmonics) so the order is p_y p_z
> p_x for the p orbitals. For d orbitals this is more complex but always
> the "central" value is the \mu=0.
it used to be that way, but in recent version the order is, I think:
1 P_{0,0}(t)
2 P_{1,0}(t)
3 P_{1,1}(t)*cos(phi)
4 P_{1,1}(t)*sin(phi)
5 P_{2,0}(t)
6 P_{2,1}(t)*cos(phi)
7 P_{2,1}(t)*sin(phi)
8 P_{2,2}(t)*cos(2*phi)
9 P_{2,2}(t)*sin(2*phi)
....
P_{l,m}=Legendre Polynomials, t=cos(theta)=z/r, phi=atan(y/x).
No warranty. Anybody really interested in knowing for sure which
spherical harmonic combination is which should look into routine
"ylmr2"
Paolo
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