[CP2K-user] GAPW for vacuum or low density areas
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?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user