Semiempirical vdW corrections do not compute a vdW potential. For that you
need nonlocal DFT functionals, activated by setting variable input_dft to
some vdW-aware functional (e.g. vdW-DF, vdW-DF2). The nonlocal correction
to the exchange-correlation potential is computed inside routine "nlc" but
If you want to "have an idea", then you should read the related literature...
Variable: vdw_corr
Type: CHARACTER
Default:'none'
See:london_s6, london_rcut, london_c6, london_rvdw,
dftd3_version, dftd3_threebody,
Dear QE users
I am new at QE. Can you please give me an idea about DFT-D3 calculation?
Thank you in advance.
Regards
Hemant
On Mon, Feb 1, 2021 at 2:56 PM 柯莫 wrote:
> Hello Everyone, Good Afternoon,
> I want to calculate vdw potential seen by electrons in monolayer 1 tmdc
> due to charge
Hello Everyone, Good Afternoon,
I want to calculate vdw potential seen by electrons in monolayer 1 tmdc
due to charge density on the 2nd layer and vice versa. For this
non-local-correlation contribution to the potential points on the grid on
the surface is needed. I check in the Quantum espresso
