Hi Marcos. We have the band structure and the PDOS, just as you suggest. We've seen images generated with other codes where not only the energy is determined, but also the k-point; that's what we'd like to achieve. I am sure we may be able to do this on siesta with some extra coding, but wondered if somebody had done it and could share some insight with us.
Thank you, -Salvador. ----- Original Message ----- From: "Marcos Veríssimo Alves" <[email protected]> To: [email protected] Sent: Saturday, October 24, 2009 4:55:22 PM GMT -05:00 US/Canada Eastern Subject: Re: [SIESTA-L] Projecting element character into a band structure plot This might sound too obvious but... I'm not so sure I have understood eventual subtleties in your request, Salvador. How about identifying the atom indices in a given layer, extracting the PDOS corresponding to the sum of individual n, l, m contributions of each atom in the given layer and plot them? Cheers, Marcos On Sat, Oct 24, 2009 at 5:45 PM, Barraza-lopez, Salvador <[email protected]> wrote: > > Hello, > > I would like to color a band structure plot according to the atomic species > contributing the most to a given band: I would like to decompose the band > structure according to the atomic species in the system. The system is a > layered structure, so it makes sense to think of a given layer to the overall > band structure. > > Wondering about the proper way to go about it. > > Thank you in advance, > -Salvador. > > -- > Salvador Barraza-Lopez > Postdoctoral Fellow > School of Physics > The Georgia Institute of Technology > > Office N205 > 837 State Street Atlanta, Georgia 30332-0430 U.S.A > Tel: (404) 894-0892 Fax: (404) 894-9958 > -- Salvador Barraza-Lopez Postdoctoral Fellow School of Physics The Georgia Institute of Technology Office N205 837 State Street Atlanta, Georgia 30332-0430 U.S.A Tel: (404) 894-0892 Fax: (404) 894-9958
