[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
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,
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/68af8e03-ec5e-445f-8a44-7cafeb4a2c6cn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user