[Re:01] m resolved partial DOS

Posted on : November 12, 2010 (Fri) 23:57:10

by H. Akai

1) wkc containes (l,m) decomposed Green's of component atom i at energy mesh point k.
2) for example if l_max=3 (i.e. angular momentum is 0, 1, and 2),
wkc(1)=wkc(1) (s-state)
wkc(4)=wkc(2)+wkc(3)+wkc(4) (p-state)
wkc(9)_wkc(5)+wkc(6)+ ...+wkc(9) (d-state)
Therefore, wkc(l**2) contains the sum of angular momentum (l-1)
partial density of states.