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

Caleb caleb... at gmail.com
Thu Dec 6 17:59:16 UTC 2018


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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