[DFTB-Plus-User] waveplot wavefunction for Ag

Bálint Aradi aradi at uni-bremen.de
Wed Dec 17 12:29:50 CET 2014


Hi Richie,

> i want to plot some orbitals. my system contains Ag, therefor i have to
> define the wavefunction like the waveplot manual says. but wenn i look
> into the slater-koster files for the hyb-0-x set the occupation is like
> this: 10e in d-orbital - 0e in p-orbital - 1e in s-orbital
> why is the basis used in wfc.hyb-0-1.hsd defined with an occupation
> number of 6 in the p-orbital?

Thanks for spotting this. Indeed, it was the wrong p orbital included.
I've updated the file, it should be correct now.

  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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