[CP2K-user] [CP2K:17215] GFN-xTB organosilicon interactions

[Anna Hehn]

Dear Fabian

we did not investigate organosilicon systems in particular, but we found
that for periodic framework materials in general, the default parameters of
GFN1-xTB may in certain cases lead to instabilities. The keyword
CHECK_ATOMIC_CHARGES in the xTB section is actually checking for unphysical
Mulliken charges; if the keyword is set to true, CP2K stops if the
self-consistently obtained Mulliken charges are significantly different
from the expected, physically reasonable value.

Best regards

Anna

Am Mi., 22. Juni 2022 um 18:40 Uhr schrieb fabbe... at gmail.com <
fabbeaaren at gmail.com>:

> Hello CP2k community,
>
> I am running some QS simulations using XTB on a sample containing Si, O,
> C, and H. Following some other threads here I have managed to get the
> system running reasonably well. However the H closest to Si gain way to
> much kinetic energy after the 1st time step.
>
> Having found this paper (https://arxiv.org/pdf/2109.10416.pdf) I am
> wondering if anyone else here has had a problem getting XTB to work for
> organosilicon systems.
>
> Best regards
>
> Fabian
>
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