[DFTB-Plus-User] PDOS

[Bálint Aradi]

Dear Mani,

> Currently, PDOS can be obtained for different atoms in the system and also
> shell resolved to s, p, etc. I am interested also in resolving the p states,
> so as to obtain sp2 and pz contributions. Any suggestion? Many thanks.

Currently it is not possible, the DFTB+ code would have to be modified
for that. As a workaround, you can let the code to write out the
eigenvectors, and look at the orbital decomposition of the eigenvectors
belonging to eigenenergies in the interesting range.

  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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