Dear friends, many thanks to Anton Kokalj and Lorenzo Paulatto. I'm really grateful for your kind help and constructive discussion.
best wishes, vega On Sat, Apr 18, 2009 at 12:20 AM, Tone Kokalj <tone.kokalj at ijs.si> wrote: > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ================================================================================== Vega Lew ( weijia liu) PH.D Candidate in Chemical Engineering State Key Laboratory of Materials-oriented Chemical Engineering College of Chemistry and Chemical Engineering Nanjing University of Technology, 210009, Nanjing, Jiangsu, China ****************************************************************************************************************** Email: vegalew at gmail.com Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing, Jiangsu, China ****************************************************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090418/e3e58671/attachment.htm
