[Pw_forum] dos

[Jonas Baltrusaitis]

Great paper. This is what I was inquiring earlier about summing up PDOS for specific elements (or orbitals in specific element, for that matter). So now I am confused: all previous posts convinced me that summing up PDOS for certain atoms is not the way to go, and in this paper that's exactly what has been done.

Or am I missing something?

Jonas Baltrusaitis
university of Iowa


--- On Fri, 5/8/09, Davide Ceresoli <ceresoli at MIT.EDU> wrote:

> From: Davide Ceresoli <ceresoli at MIT.EDU>
> Subject: Re: [Pw_forum] dos
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, May 8, 2009, 8:38 AM
> yaldaa kh wrote:
> > 
> > dear all
> > after such considerable discussion my problem to
> project dos to 
> > molecular (not atomic) orbital (specially antibonding
> ) has not solved. 
> > Please anyone explain to me.
> > thanks
> > yalda
> > 
> > 
> Dear Yalda,
>      you can have a look at this paper:
> 
> Vibrational recognition of adsorption sites for CO on
> platinum-and 
> platinum-ruthenium surfaces
> Dabo I., Wieckowski A., Marzari N.
> Journal of the American Chemical Society 129, 11045-11052
> (2007)
> 
> DOI: http://dx.doi.org/10.1021/ja067944u
> 
> HTH.
> 
> Davide
> 
> 
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