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 <[email protected]> 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, > 128 Academia Road, Section 2, Nankang, Taipei 115, Taiwan, R.O.C. > > Cell: +886-966-440-750 > Office: +886-2-2787-3196 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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