[DFTB-Plus-User] DOS, normalization?
aradi at uni-bremen.de
Thu Nov 21 10:51:11 CET 2019
> 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
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:
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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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