[Pw_forum] dos

[Jonas Baltrusaitis]

affirmative. we are on the same track.

this is so cool, thanks whomever showed this paper. I'll break down my molecular crystals into several components, such as "pyridine ring C2s", "hydroxyl O2s" etc. that will give wealth of information

I've been meaning to ask but due to my inherent (_cough_) shyness didn't. In calculated PDS files, what's a ldos(E) and how it differs from pdos(E)?

Furthermore, for p orbitals I get ldos and three pdos. I honestly went through DOS manuals but couldn't figure that out. At a risk of being referred to older post in the forum, I would ask clarification on what those mean

thanks

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, 9:18 AM
> On Fri, 2009-05-08 at 09:06 -0700, Jonas Baltrusaitis wrote:
> > arbitrarily anything is meaningless. I was asking
> exactly about summing
> >  equivalent atom orbitals, say C2s or O2p.
> 
> but those two C 2s orbitals have to be in an 
> _equivalent environment_, too.  
> 
> > 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?
> 
> not over elements per se. consider an ethanol molecule. the
> two 
> carbons will have very different environments. 
> 
> axel.
> 
> 
> > Jonas
> > 
> 
> 
> -- 
> =======================================================================
> Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu  
> http://www.cmm.upenn.edu
>    Center for Molecular Modeling   --   University of
> Pennsylvania
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