[Pw_forum] dos

Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu
Tue May 5 16:02:03 CEST 2009


On Tue, 2009-05-05 at 15:42 +0200, Gabriele Sclauzero wrote:
> Also averaging PDOS of equivalent atoms is not useful, since PDOS on all equivalent atoms 
> should be equal.
> I don't know what else you were meaning by "averaging", sorry.

it may be too obvious, but i would like to point out that the
difference between summing up and averaging is just a scaling factor.
taking into account all the concerns about comparing apples with
oranges, the only scenario where an average would make sense is to
compare different size supercells with otherwise identical structures.

cheers,
   axel.

> GS

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