This has to do with how polarization orbitals are determined in Siesta. The
subject has been discussed in the list before, I think, but in brief: in the
manual, you can see that they are the solutions to the perturbation problem
of an atom in a weak electric field. Now, if you look at this problem, you
will see that the solutions are orbitals with l'={l+1, l-1}. Siesta takes
the l+1 orbitals as polarization.Marcos On Wed, Jan 26, 2011 at 7:46 PM, Weslley Souza Patrocinio < [email protected]> wrote: > Hello people, > > I'm learning how to use the pdosxml and I found one issue with the results > of PDOS: I'm extracting the projected DOS from a silicon nitride > calculation, and when I get the PDOS per atom species (N or Si) I have > contribution of the "*d*" orbital (l = 2). However, Si and N atoms does > not have electron occupying *d* orbitals. So, what means this result ? The > contribution of states with l=2 are numerical residues ? Or really there is > occupation of the d orbitals in the Siesta calculation ? > > Thanks for your time, > > Weslley. >
