dear sir Riccardo thank you so much for your reply, I used from from COOP util to generae pdos file, and in this case I have to choose which orbital of atom I want for pdos, do you think ,I should explicitly use block pdos in my input file for this situation?
thanks so much for your attention ________________________________ From: Riccardo Rurali <[email protected]> To: siesta-l <[email protected]> Sent: Monday, October 8, 2012 12:39 AM Subject: Re: [SIESTA-L] pdos of pz orbital >>>in this curve I knew which energies is dominated by pz orbitals, but I want >>>to know which energy is approximately related to pz orbital of methyle >>>group. Does pdos help me? Of course PDOS can help you! In the PDOS file you have the total density of states decomposed into ('projected' onto) all the basis functions in your systems. If you want to know the contribution of pz orbitals of the methyl group, you just have to sum up the projections on pz orbitals of atoms belonging to the methyl group. Check the index of those atoms (atom number 15, 16, 28,.. whatever), search for them (or better write yourself a routine to do or use a tool designed to do that) in the PDOS file and sum uo only the pz contributions. Edit a PDOS file and take a look inside. It will be much clearer than any explanation I can give you. Riccardo
