Okay. Siesta takes into account the l+1 orbital to consider the deformations induced by bonding. In my case, the last occupied orbital in Si has l=1, so the polarization orbital has l=2 (d orbital). However, if the d "perturbing" state are perturbing the 3p one, when I choose n=3 and l=1 to view the density of states related to the 3p orbital, how much information i'm losing due the occupation of d orbitals ? In this case I must to consider the "d" PDOS as a contribution to the 3p orbital ?
I read the manual and the article that have this formalism, but this point is not clear for me. Thanks for your help. My bests, Weslley.
