QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Tom on November 17, 2009, 10:56

Title: one question about the result of self-consistent calculation
Post by: Tom on November 17, 2009, 10:56: hello everyone
I calculate the spin system --A two-probe system of the graphene nanoribbon .In the out file list some datas,for example

0 C q = 2.02095 [ s: 0.491, py: 0.474, pz: 0.507, px: 0.514, d(-2): 0.003, d(-1): 0.006, d( 0): 0.009, d( 1): 0.011, d( 2): 0.005 ]

I want to know the meaning about s,kx,ky,kz , d(-2)......
If s,kx,ky,kz represent the spin of the orbit,what's the meaning of d() ?
Title: Re: one question about the result of self-consistent calculation
Post by: zh on November 18, 2009, 02:09: Please see here for more details of atomic orbital:
http://en.wikipedia.org/wiki/Atomic_orbital (http://en.wikipedia.org/wiki/Atomic_orbital)
s orbital: l=0, m=0;
p orbitals: l=1, m =0 for p_z; l=1, m= -1 for p_x; l=1, m=+1 for p_z;
d orbitals: l=2, m = 0, +-1; +-2; i.e, m =0 for d_z²; m = -1 for d_xz; m = +1 for d_yz; m = -2 for d_xy; m= +2 for d_x²-y².

Quote
0 C q = 2.02095 [ s: 0.491, py: 0.474, pz: 0.507, px: 0.514, d(-2): 0.003, d(-1): 0.006, d( 0): 0.009, d( 1): 0.011, d( 2): 0.005 ]

These are the Milliken population charge for each orbital of C atom. "s" means the s orbital, "py" for the ^p_y orbital; and so on. In particular, the number 'x" in "d(x)" stands for the magnetic quantum number of d orbital. As explained above, "d(-2)" stands for the d_xy orbital.
Title: Re: one question about the result of self-consistent calculation
Post by: Tom on November 18, 2009, 15:09: Thank you for your answer.But C atom doesn't have d orbital.How to explain this phenomena?
Title: Re: one question about the result of self-consistent calculation
Post by: zh on November 19, 2009, 06:46: Do you observe that in the calculated results the components for the d orbitals are quite small? They can be ignored. The 3d orbital of carbon atom are unbound states.