Broyden Mixing - K Points and Smear for Surface Energy Calculations

James Dean jrd... at pitt.edu
Wed Aug 15 22:07:53 CEST 2018


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


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