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Dear all,
For DFT calculations with van der Waals corrections, I am wondering what the right cutoff distance should be. In the manual, I found 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 Default unit:
[angstrom]
If the default range of potential is 21 angstrom, with the minimum image convention used for PBC, the system size (in each dimension) should be at least 42 angstrom that is much larger than most systems reported in literature. Do I miss anything here?
Thanks a lot for help!
Binquan
hut...@chem.uzh.ch
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Nov 25, 2021, 3:19:40 AM11/25/21
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Hi
Minimum image convention is not applied in PBC calculations in CP2K.
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Hi Juerg,
Thanks for clarification. Can you help explain how the van der Waals interaction is calculated when the cutoff distance is much larger than the primitive cell. One example is a small molecule on the material surface. To calculate the interaction between a small molecule and the substrate surface, is the substrate surface duplicated (with the PBC)?