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 it is added to other terms of the XC potential and is not available anywhere else in the code.
Paolo On Mon, Feb 1, 2021 at 10:26 AM 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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