[CP2K-user] [CP2K:19277] Cutoff for cells with different sizes

Léon Luntadila Lufungula Leon.luntadilalufungula at uantwerpen.be
Mon Sep 25 10:02:24 UTC 2023

Dear all,

I am doing calculations on a TiO2 slab modified with certain adsorbates and 
looking at the different conformations the adsorbates can take up when 
adsorbed onto the surface. For my calculations, I generally create a 
starting structure and then center the system and add a fixed amount (20 Å) 
of vacuum padding. I was wondering if this might pose any problems with 
respect to the plane wave basis set size as I know that the size of your PW 
basis set is dependent on both the cutoff energy and the volume of your 
simulation cell. Since some structures are less extended in the direction 
perpendicular to the slab, adding the vacuum padding will result in 
different volumes for each of the structures. Therefore I was wondering if 
this is a wrong procedure for me to follow, or if the differences would be 
only minute? I'm doing it in this way so as to minimize the cell volume and 
reduce the computational cost due to the plane waves. Alternatively, I 
would have to choose a large enough cell size that can fit all of my 
structures (+ the appropriate vacuum padding), but this would make some 
calculations unnecessarily heavy as the vacuum padding is much larger than 

Any suggestions would be much appreciated.

All the best,

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