Neither: the sum of both orbitals, instead. Look for the orbitals with l=2 as well, to include in the sum: they will be the polarization orbitals of your system.
Marcos On Sat, Jul 24, 2010 at 8:31 PM, Pouya Partovi-Azar < [email protected]> wrote: > Dear SIESTA users, > > I want to calculate the PDOS of PI orbitals (n,l,m=2,1,0) for a specific > carbon atom in graphene > structure. I use DZP basis, so there are two such orbitals: > (n,l,m,z=2,1,0,1) and (n,l,m,z=2,1,0,2). My > question, considering the scheme used in SIESTA for building DZ basis from > SZ, is that should I just > calculate the average of those two PI PDOSs, in order to calculate the > 'total' PDOS for PI orbitals of a > specific atom, or should I do something else? > > Thanks in advance, > Pouya > > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > >
