[Pw_forum] dos

[Jonas Baltrusaitis]

arbitrarily anything is meaningless. I was asking exactly about summing equivalent atom orbitals, say C2s or O2p.

Now the paper below talks about a uniform surface. I am working on molecular crystals, where pretty much every atom will have different environment, repeated in 3-D. Would summing those PDOS for elements be meaningful then?

Jonas


--- On Fri, 5/8/09, Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu> wrote:

> From: Axel Kohlmeyer <akohlmey at cmm.chem.upenn.edu>
> Subject: Re: [Pw_forum] dos
> To: jasius_1 at yahoo.com, "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Friday, May 8, 2009, 8:58 AM
> On Fri, 2009-05-08 at 08:46 -0700, Jonas Baltrusaitis wrote:
> > 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.
> 
> my interpretation of the discussion was, that you can sum
> up
> pDOS of chemically equivalent states (e.g. in a supercell),
> 
> but not just arbitrarily anything.
> 
> HTH,
>    axel.
> 
> > 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
> > > 
> > > 
> > > -- 
> > >
> +----------------------------------------------------------+
> > >    Davide Ceresoli <ceresoli at mit.edu>
> > >    DMSE 13-4084
> > >    Massachusetts Institute of Technology
> > >    77 Massachusetts Avenue
> > >    Cambridge, MA 02139-4307
> > >    Phone: (617) 253-6026
> > >    Mobile: +39-347-1001570
> > >    Skype: dceresoli
> > >
> +----------------------------------------------------------+
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> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu  
> http://www.cmm.upenn.edu
>    Center for Molecular Modeling   --   University of
> Pennsylvania
> Department of Chemistry, 231 S.34th Street, Philadelphia,
> PA 19104-6323
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> If you make something idiot-proof, the universe creates a
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