[CP2K-user] Looking advice for setting up CP2K calculations of zeolites

Carlos Bornes cbor... at gmail.com
Tue Oct 8 20:07:46 UTC 2019


I'm quite new to CP2K and periodic calculations in general. I want to do 
static and AIMD calculations of adsorption and catalysis over zeolites acid 
sites and I'm looking for some advice.

Right now I'm using the CP2K add-in to Avogadro (don't know if this is the 
best alternative) to prepare the input file. I'm using the MFI zeolite 
which has the following unit cell H1Al1Si95O192. Right now I was able to 
run a simple Energy and Force calculation (attached) but I guess I need to 
optimize the cutoff and rel_cutoff (right now 50 and 60) but I've no idea 
around which value I should optimize it. Is there some way to "predict" 
these values? Also, what are the basis sets and pseudopotentials you advice 
for these systems? Right now I'm using DZVP-GTH-PADE

Thank for your help.
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