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.
