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

[Bálint Aradi]

Dear Rodrigo,


> 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
> 

 But you can also make it shell resolved, if you like! The only
constrain is that you should select only atoms in one region, which are
of the same type:

ProjectStates {
  Region {
    Atoms = 1 3 5 7 9   # Put only atoms of the same type here
    ShellResolved = Yes  # Turn on shell resolved PDOS
  }
  :
  :
}

Let's assume you have C and H in your polymer and only C in your
fullerene: You can specify all C atoms in your polymer and separately
all H atoms in your polymer as individual regions and the C atoms in the
fullerene as a third region. Then you will get 3 shell resolved PDOS-es,
two of them belonging to the C and H in your polymer, and one of the to
the C atoms in the fullerene.

  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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