balint.aradi at bccms.uni-bremen.de
Tue Oct 22 09:17:58 CEST 2013
> 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.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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