[DFTB-Plus-User] How to get real-space properties from DFTB+?

Bálint Aradi aradi at uni-bremen.de
Mon Mar 13 08:16:35 CET 2017

Dear Zenghui,

> I'm a new user of DFTB+, so forgive me if this is a stupid question.
> Is there a way to extract real-space properties (e.g. density on a 
> real-space grid) from the output? Real-space representations of the 
> density and the orbitals would be useful for visualization and 
> interpretation purposes, so I'd like to know if this information is 
> available from a DFTB calculation. I looked through the code, but it 
> seems everything is represented in terms of the Slater-Koster 
> coefficients, and the Slater-Koster files do not seem to contain the 
> real-space representation of the basis functions.

This is exactly, what the waveplot tool


is for.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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