[DFTB-Plus-User] Size of Slater-Koster tables

Maxime Van den Bossche maxime.cp.vandenbossche at gmail.com
Wed Mar 11 13:36:06 CET 2020


Hello again -- just a quick bump of the question below;
it would be great if someone could clarify what's the
precise behaviour of DFTB+ with regards to nGridPoints.
There's no bug or problem, I just want to understand :).
/Maxime


Op wo 26 feb. 2020 om 21:45 schreef Maxime Van den Bossche <
maxime.cp.vandenbossche at gmail.com>:

> Hello,
>
> When going through some of the Slater-Koster files from dftb.org, I
> noticed something that looked a little bit odd:
>
> The 'nGridPoints' value on the first line is supposed to represent the
> number of points in the SK tables, but there seem to be quite a few files
> that don't obey this, having either additional grid points or missing one
> or two grid points, as e.g. in
>
> matsci-0-3/Si-Si.skf
> pbc-0-3/Fe-Fe.skf
> mio-1-1/C-C.skf
>
> Now, DFTB+ seems to deal with this just fine -- I suppose surplus lines
> are simply skipped? And with the last integrals set to 0 in case a line is
> missing?
>
> Best regards,
> Maxime
>
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