[DFTB-Plus-User] Slater-Kirkwood dispersion corrections

Bálint Aradi aradi at uni-bremen.de
Wed Jul 6 22:22:52 CEST 2016

> Its due to the lack of a smooth switching function for the formalism
> between different atomic hybridization states. There is no intrinsic
> reason not to be able to calculate the stress tensor for this dispersion
> model, but this was not added.

Just a short addition: We are assembling the binary for release 1.3
right now. It contains DFT-D3 dispersion, which performs probably better
than Slater-Kirkwood, and stress tensor there can be calculated without
any problems.

  Best regards,


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

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