Let's say I optimized geometry with PBE+D3. I want to carry out band structure calculation with HSE06, should I add the dispersion correction to the band structure calculation or not?
I tried both and in two cases I got the equivalent band structures. So;
$$\tag{1} \textrm{Graphene}_{GO}^{\textrm{PBE-D3}} + \textrm{Graphene}_{BS}^{\textrm{HSE06-D3}} = \textrm{Graphene}_{GO}^{\textrm{PBE-D3}} + \textrm{Graphene}_{BS}^{\textrm{HSE06}} $$
I assume that dispersion correction affects bandstructure due to optimized geometry. So it really does not have any effect on a single point band structure calculation. If it's like that why in some papers, it shows for example as: PBE+D3
or HSE06+D3
. If I just use dispersion correction at the geometry optimization level, still can I put HSE06+D3
on the figure, or should I add the dispersion correction to the band structure calculation even it does not have any effect.