[DFTB-Plus-User] DOS, normalization?

[Bálint Aradi]

Dear Magdalena,

> Now I have a problem (maybe more a question) regarding DOS. I wonder
> if there is any possibility to normalize the number of states per
> unit of energy for each type of atoms. In my case I am dealing with a
> system that has a lot of carbon atoms compared to others and I wonder
> if dftb optimization itself normalizes the PDOSes of individual atoms
> relative to others. Is there any possibility of converting individual
> graphs into "one atom" so one would be able to compare PDOS for
> example of 100 carbons and one nickel. Or maybe dftb does this
> automatically?

The PDOSes should be normalized automatically in such a way, that their
sum equals the total DOS, see for example the TiO2 example in DFTB+ recipes:

https://dftbplus-recipes.readthedocs.io/en/stable/basics/bandstruct.html#plotting-the-density-of-states

If you wish to normalize the PDOS-es differently, I'd suggest to
postprocess the *.dat files. They have a trivial format, so it would be
straightforward to rescale them for example in Python or even directly
in your plotting program.

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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