[CP2K:5421] Binding energy of graphene bilayer: CHARMM vs. DFT-D3

[Leopold Talirz]

Hi Robert,

The values given by other DFT calculation are around 40 meV/atom. But it is 
> not clear whether they normalized the total binding energy by the total 
> number of atoms in both layers or in a single layer. If normalized by the 
> atom number in bi-layer, my DFT result is close to reported results. If 
> normalized by atom number in a single layer, my classical result sounds to 
> be correct.
>
The binding energy will be given per atom of the single layer. I suggest 
you have a look to Table 1 of this article in order to compare to the 
results of your calculations.
 
  http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3818654/ 

Best,
Leo
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