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

Ben Hourahine benjamin.hourahine at strath.ac.uk
Wed Jul 6 21:46:23 CEST 2016


Hello Nir,

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.

Regards

Ben

On 06/07/16 18:21, Goldman, Nir wrote:
> Hi All,
> 
> I noticed that stress tensor calculations are disallowed when Slater-Kirkwood dispersion corrections are turned on (tStress = .false. in initprogram.F90). Is there a methodological reason for this?
> 
> Thanks,
> 
> Nir
> 
> --
> Nir Goldman
> Material Sciences Division, PLS
> Lawrence Livermore National Laboratory
> P.O. Box 808, L-288
> Livermore, CA 94551-0808
> Phone: (925) 422-3994
> Fax: (925) 422-2382
> https://pls.llnl.gov/people/staff-bios/msd/goldman-n
> 
> 
> 
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