I am sorry I have troubled you so much, your replies help me a lot.
Now I have a new question about the Columb matrix, <cvk|W|c'v'k'>.
I add the following lines into the K.F file,
Code: Select all
if (i_k_bz==1.and.i_p_bz==1) then
write(unit,*) i_v_k , i_c_k, i_v_p , i_c_p, real(H_c),aimag(H_c)
endif
Code: Select all
6 9 6 9 2.1154428E-02 -2.0464450E-04
6 9 6 10 -5.0695528E-09 6.0955498E-09
6 9 7 9 -1.6944994E-05 -1.3251445E-04
6 9 7 10 5.9321499E-11 3.4019274E-11
6 9 8 9 -1.4239850E-05 -3.2842021E-05
6 9 8 10 -3.4264525E-11 2.6545804E-10
6 10 6 10 2.1554479E-02 -2.0579009E-04
6 10 7 9 4.7524276E-11 -4.9220631E-11
6 10 7 10 -1.6944987E-05 -1.3251445E-04
6 10 8 9 2.6813624E-10 2.4152331E-11
6 10 8 10 -1.4232191E-05 -3.2845310E-05
7 9 7 9 2.1156007E-02 -2.0464837E-04
7 9 7 10 -5.0859521E-09 6.0975420E-09
7 9 8 9 -6.2035298E-07 -2.1643978E-06
7 9 8 10 2.5001262E-12 -4.3753104E-12
7 10 7 10 2.1552280E-02 -2.0578071E-04
7 10 8 9 -9.3766292E-13 -1.3393811E-12
7 10 8 10 -6.2033115E-07 -2.1644059E-06
8 9 8 9 2.1156013E-02 -2.0585512E-04
8 9 8 10 -5.0718660E-09 6.1032805E-09
8 10 8 10 2.1552283E-02 -2.0698753E-04
I was thought that the Columb matrix elements should be for two KS orbitals, like VB-CB, 9-6
but now the Columb matrix elements shown above is for two excitons, e.g., 6->9 and 6->9, according to <cvk|W|c'v'k'>
My question is it possible to extract the Columb matrix elements for two KS orbitals?
Or there is something wrong with what I understood?
For example, Columb matrix elements for 6->9 and 6->9 is exactly the Screened Columb element for KS orbitals 6-9. But how about Columb matrix elements for 6->9 and 6->10
thanks and best wishes.
Wei