[DFTB-Plus-User] PDOS in two components' systems

[R.Perez Garcia]

Dear Dr. Aradi,
Thank you very much for your answer, it is indeed very helpful even if it can not resolve the shell it will already give such a insight on the differences between isolated molecules and each one within the complex.
Thank you so much! 
Best regards: 
Rodrigo

On 16-08-12, Bálint Aradi  <balint.aradi at bccms.uni-bremen.de> wrote:
> Dear R,
> 
> > Following the recipes by prof. Aradi, it was possible to calculate the
> > PDOS for each orbital for each atom of the system I am working: A
> > fullerene and a polymer. It gives quite a lot of information, but in
> > order to analyse the results thoughtfully this is not enough.
> > 
> > What I would like is to be able to differentiate (somehow) if the atom
> > is in the fullerene or in the polymer and to see the PDOS confronted to
> > the total DOS, simultaneusly.
> > 
> > Is that possible? If so, could you give me some information about it,
> > please.
> 
>  Maybe I misunderstood your problem, but you can get a joint PDOS for
> any number of atoms you like. E.g.
> 
>  ProjectStates {
>    Region {
>       Atoms = 22:40
>    }
>    Region {
>      Atoms = 1:21
>    }
>  }
> 
> would give you only 2 PDOS files, one for atoms 22 to 40 and for atoms 1
> to 21. Is it not what you are aiming for?
> 
>   Best regards,
> 
>   Bálint
> 
> 
> 
> -- 
> Dr. Bálint Aradi
> Bremen Center for Computational Materials Science, University of Bremen
> http://www.bccms.uni-bremen.de/cms/people/b_aradi/
> 
> 
> 
> 
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