Dear Soumyajyoti,the easiest approximation to what you probably want (especially as you mentionempty spheres) might be to use ghost atoms, see the end of the description ofPAO.Basis block in the manual. Notably the atom number -100 is supposed to add the basis of spherical Bessel functionsto whenever you place your ghost atom, – or, you assign another negative numberand tune the basis using all the usual tricks. Then you just look at the PDOSat these ghost atoms. (I never tried this, through).Otherwise I'd suggest that you calculate LDOS over a sequence of energy intervalsand then integrate each LDOS over spacial region you are interested in (a thin layer at some height above the surface, in your case).The integrated values, placed along the energy axis, will then give you a kind of histogram....Best regardsAndrei Postnikov ----- Soumyajyoti Haldar <sjh...@outlook.com> a écrit : > Dear Siesta Users, > I am trying to calculate PDOS in the vacuum at a Z Å > height above a surface. Can you suggest how to proceed with Siesta? In some > other codes, I know one can use empty sphere to project DOS. Is there > something similar in Siesta one can set up? If yes can you > let me know how to do it? > Thanks and regards > Soumyajyoti >Dr. Soumyajyoti > Haldar > Postdoctoral Researcher | AG Heinze > Institut für Theoretische Physik und Astrophysik > Christian-Albrechts-Universität zu Kiel> Leibnizstraße 15 | 24098 Kiel | > Germany> Email: > hal...@physik.uni-kiel.de
-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
