dear sir Riccardo thanks a lot for your reply, I can get the appropriate pdos for pz obital of methyl
________________________________ From: Riccardo Rurali <[email protected]> To: [email protected] Sent: Monday, October 8, 2012 11:41 AM Subject: Re: [SIESTA-L] pdos of pz orbital Sorry, but I don't know about COOP. I use the block in the fdf and then process the PDOS file with an utility I wrote myself. Riccardo On 10/8/12 10:07 AM, Mehrzad Sasanpoor wrote: > 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 > > -- Riccardo Rurali Institut de Ciència de Materials de Barcelona (ICMAB) Consejo Superior de Investigaciones Científicas (CSIC) Campus de Bellaterra 08193 Bellaterra (Barcelona) Spain tel.: +34 93 5801853 ext. 347 e-mail: [email protected] http://www.icmab.es/dmmis/leem/ Man, the dope's that there's still hope
