spin coupling energy??

Posted on : March 24, 2017 (Fri) 20:19:20

by togocha

Dear KKR Administrator,

I could get following data about <Ls> like follow:

/* quote
e,l,m,sl= -0.66372 1 0 4.36156
e,l,m,sl= -0.66372 2 -1 0.05010
e,l,m,sl= -0.66372 2 0 0.05010
e,l,m,sl= -0.66372 2 1 0.05010
e,l,m,sl= -0.66372 3 -2 0.03583
e,l,m,sl= -0.66372 3 -1 0.03583
e,l,m,sl= -0.66372 3 0 0.03583
e,l,m,sl= -0.66372 3 1 0.03583
e,l,m,sl= -0.66372 3 2 0.03583
e,l,m,sl= -0.69862 1 0 4.29401
e,l,m,sl= -0.69862 2 -1 0.04973
e,l,m,sl= -0.69862 2 0 0.04973
e,l,m,sl= -0.69862 2 1 0.04973
e,l,m,sl= -0.69862 3 -2 0.03519
e,l,m,sl= -0.69862 3 -1 0.03519
e,l,m,sl= -0.69862 3 0 0.03519
e,l,m,sl= -0.69862 3 1 0.03519
e,l,m,sl= -0.69862 3 2 0.03519
itr= 88 neu= -0.0000 moment= 1.9123 te= -26023.4079650 err= -6.049

quote */

I would like to know how can I get total amout of <Ls>?

and what is the meaning of each parameters?

e? l? m? ls?

togocha

[Re:02] spin coupling energy??

Posted on : April 24, 2017 (Mon) 22:49:55

by togocha

Dear KKR Administrator,

Thank you for your reply. Can you explain me more like how can i investigate this resultats??

[Re:01] spin coupling energy??

Posted on : April 13, 2017 (Thu) 09:28:13

by Administrator

Dear togocha,

the spin orbit coupling constant actually depends on energy. In the output, e means the energy, l and m mean the angular momentum l and its z-component m=l_z.
The spin orbit coupling constant is the constant for each electron. In order to get the total spin orbit coupling constant c, you have to do the usual procedure of obtaining lamda: lamda=c/n when n is less than 2*l+1 and lamda=-c/(4l+2-n) when n is more than 2l+1. Using lamda, the total spin orbit coupling is lamda*L*S, where L and S are the total angular and spin momenta.