On Fri, 2009-04-17 at 23:02 +0800, vega lew wrote: > Dear friend, > > thank you for your help. your answer is quite useful for us. > > >I am not aware of any tool in the distribution that can do overlap > >populations. > > as far as I know, this function could be accomplished during Mulliken > bond population analysis in CASTEP. > I used to think this kind of analysis could help us to understand our > promble.
Right! What I meant was that there is currently no tool in quantum-espresso that can do Mulliken population. > could you please tell me more about how to integrated lDoS along the > bond direction? You do a 2D contour plot, where the bond-direction lies on the plotting plane. The cumbersome (but not difficult) part it to determine the appropriate plane (origin + 2 spanning vectors). The recipe is as given by Lorenzo in the previous email (i.e. via specifying the &PLOT namelist of pp.x). Even if not all atoms of interests lie on the plotting plane this can be still useful, moreover you may choose several plotting planes. > Do you mean > I could plot the pDoS for certain atoms, and then integrate it to the > HOMO? Yes precisely: the PDOS is a prerequisite for ILDOS. By PDOS you will determine within which energy window to integrate. You may do several energy windows. Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
