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

[Bálint Aradi]

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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