[CP2K-user] GAPW for vacuum or low density areas

Caleb 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:
>
> Greetings,
>
> 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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