[CP2K-user] [CP2K:19135] How to choose the R_Cutoff value for VDW correction
Dhritismita Sarma
dhritisarma1 at gmail.com
Mon Jul 24 10:35:58 UTC 2023
Hey Everyone,
I am finding difficulties in choosing the R_cutoff value for VDW. I am
using the DFT-D3 approach for the calculation. Also in CP2K manual, I
couldn't understand the meaning exactly. Can anyone please explain? Thank
you in advance.
R_CUTOFF {Real}
*Range of potential. The cutoff will be 2 times this value* [Edit on GitHub
<https://github.com/cp2k/cp2k/blob/master/src/input_cp2k_xc.F#L934>]
This keyword cannot be repeated and it expects precisely one real.
Default value: 1.05835442E+001
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