[Pw_forum] dos
Jonas Baltrusaitis
jasius_1 at yahoo.com
Fri May 8 18:06:11 CEST 2009
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
> > >
> +----------------------------------------------------------+
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > >
> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> --
> =======================================================================
> 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
> tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel:
> 1-215-898-5425
> =======================================================================
> If you make something idiot-proof, the universe creates a
> better idiot.
More information about the Pw_forum
mailing list