[CP2K-user] GAPW for vacuum or low density areas
caleb... at gmail.com
Fri Dec 14 19:05:07 CET 2018
Following up in case anyone finds themselves asking a similar question. I
don't have an answer about GAPW, but the problem I was having was caused by
not setting EPS_DEFAULT small enough. Switching to a tighter tolerance
produced the behavior I anticipated.
On Thursday, December 6, 2018 at 12:59:16 PM UTC-5, Caleb wrote:
> I'm looking to model the formation of surfaces by adding vacuum space
> between layers of semiconductors. I've run into issues getting the correct
> results when adding such explicit vacuums to the system box when using GPW,
> but was pointed to using GAPW as the solution. In those cases, the change
> produced the desired outcome, fitting chemical understanding. In the
> present case, I'm seeing little or no improvement when using GAPW over
> GPW. A search through the literature shows that GAPW is designed for
> reducing the number of PW needed to model the high density cores of
> transition metal atoms, none of which I have in my system.
> My question is, does GAPW generally produce better results for systems
> segregated into atoms and vacuum or does it only provide an improvement
> when using high Z number atoms?
> Thank you.
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