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I'm working with a graphene system and trying to optimize adsorbed states of thiophene on the surface. When I use DFT-D2, the vdW energy for the system with the adsorbate is lower than the vdW energy for the bare surface even though it has a lower number of atom-atom pairs. I tried increasing the cut-off radius to include more atoms, but it did not help. Can anyone let me know how to fix this?

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