[CP2K-user] Absorption to slab calculation Dipole Correction?

MD Simulation mdsimula... at gmail.com
Mon Dec 30 18:53:33 UTC 2019

Hello CP2K users,

I would like to compare absorption energies of an organic molecule to a 
metallic surface for the 111, 110 and 100 planes.  My 3D cell sizes for 
each plane are not the same sizes but generally are around 20x30x50 
angstroms and the metal slab is periodic in the XY plane.

To calculate adsorption energy, I run 3 calculations all with the same cell 

1) Energy of the slab
2) Energy of the organic molecule
3) Energy of the "complex"

Then for the adsorption energy: (energy of complex) - (energy of slab) - 
(energy of organic molecule).

Should I be including the "SURFACE_DIPOLE_CORRECTION"?  

Also, are there any best practices for using CP2K for slab calculations?

Thank you,
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