[CP2K-user] [CP2K:21657] Surface adsorption energy input file examples

Alex Espinoza alespen13 at gmail.com
Tue Jul 15 19:24:03 UTC 2025


Hello, 

I am new to CP2K and was wondering if anyone has any sample input files 
that involve a metal oxide surface with a molecule that can be adsorbed to 
measure the energy. My biggest issue is using the SCF converge with many 
atoms(200+). 

Thanks,
Alex

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