Hello Everyone, I am trying to optimize a system using CP2K. I am little bit confused about choosing the R_cutoff in the section of Pair potential of van der waals calculation. I am using D3 for VDW correction. Also, in the manual the range of potential it refers, how can we calculate the range of pair potential for different systems?
R_CUTOFF {Real}
Range of potential. The cutoff will be 2 times this value [Edit on GitHub]
This keyword cannot be repeated and it expects precisely one real.
Default value: 1.05835442E+001
Dear Dhritismita Sarma,
R_CUTOFF in CP2K software is the cutoff distance of short range interactions in the calculation. The default value of R_CUTOFF is 20 Bohr.
No no matter what the size of your model, you don't need to change this value. CP2K does not use the minimum image convention, except for DFTB, SE, and HFX calculations.
Hope you can understand it.
Guanghao Qu
- Badges
- Science topic