[QE-users] About VDW potential

[Hemant Verma (M19PH015)]

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 <rajupdl6 at g.ncu.edu.tw> wrote:

> 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 VDW-D3 directory
> there and I see only the improvement in energy not potential due to vdw
> interaction.  Could you help me to calculate the vdw  potential and related
> subroutine.  Looking forward to your help. Thank you!
>
> --
> Raj Kumar Paudel (Raj)
> Graduate Student
>
> Research Center for Applied Sciences,
> 516B Room, 5F, Interdisciplinary Research Building for Science and
> Technology, Academia Sinica,
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