[Pw_forum] dos

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Fri May 8 18:18:59 CEST 2009


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
> 


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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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