[CP2K-user] How to do the potential energy surface scan in CP2K ?

Houwen linu... at gmail.com
Mon Apr 1 01:28:33 UTC 2019

I'd like to study the adsorption of H2 on surfaces. I have the final 
structure of adsorbed H2 on surface and also the H2 in gas phase far away 
from the surface as the initial structure. Then I generate the intermediate 
images between these two structures by linear transit. 

The Scan in CP2K returns the energy of each image without the geometry 
optimization and this PES is hard and not rational.

Is there any function in CP2K could allow me to optimize each images and 
return the soft PES scan results ?

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