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

yangzenghui at mtrc.ac.cn yangzenghui at mtrc.ac.cn
Mon Mar 13 03:07:56 CET 2017

Dear all,

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.


yangzenghui at mtrc.ac.cn
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