Broyden Mixing - K Points and Smear for Surface Energy Calculations

[James Dean]

Hi Jonathan,

With regards to your question on K-points, as far as I am aware K-points 
are still a little "misbehaved" in CP2K (they're a relatively new feature 
to the code, having only been introduced a couple of years ago). To the 
best of my knowledge, right now the most common practice is to use a single 
gamma-point and increase the number of repeated unit cells instead, until 
you get a good resolution in your reciprocal space.

Best,
James Dean


-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180815/39e63ba1/attachment.htm>