[CP2K-user] [CP2K:16846] Question on DFT-D3 vdw corrections

Alex Brown alexbrowndude74 at gmail.com
Wed Apr 13 01:38:14 UTC 2022

Dear Cp2k experts,

I have a question around DFT-D3 VDW correction in cp2k. How do we set the 
parameter *R_CUTOFF 

I started with 7.5 angstroms (half of my cell size), but I observed 
energies change by 5 Kj/mol when I increase the cutoff to 10 angstroms. Can 
someone explain me please how to choose this parameter properly to get 
reliable results?

Please find attached my input and topology file.


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