[DFTB-Plus-User] PDOS using dftb+

[Bálint Aradi]

david at ufma.br wrote:
> Dear Dr. Aradi,
> 
> I would like to know how to obtain Partial DOS
> using dftb+. It is almost direct to obtain DOS
> using the 'dosplot' utility, but if I want, for example, to obtain
> the DOS relative only for H atoms contribution on a molecule.
> How we can proceed?

 That's quite easy!  If you print the eigenvectors with the
WriteEigenvectors option, you also obtain in the eigenvec.out file the
Mullikan analysis per for every eigenstate and every orbital, which is
the partial DOS at the energy of the given eigenstate.

  Unfortunately, if you want to plot it with some smearing, you would
have to write a script to collect the values from the file and put the
Gaussian smearing on the top of it. I'm working on a solution for that
as well, but this is not ready yet.

  Best regards

     Bálint


Ps. Please post DFTB+ related question to the DFTB+ user list, so that
also others can profit from your questions/experiences.

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/en/~b_aradi


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