Hi Ian, It is possible with dispersion corrections based on the asymptotic formula (like XDM or D2, as described by Evren). Why would you want to do that, though? In general, dispersion improves the description of metals and ionic solids and, one would guess, surfaces. There was a recent paper by Perdew and Ruzsinszky on the topic, if memory serves. And I also know for a fact that, for instance, B86bPBE-XDM reproduces alkali halide and alkaline earth oxide cubic cell lengths with errors of 0.1 angstrom of less once vibrational effects are taken into account.
Best, Alberto -- Dr. Alberto Otero de la Roza Department of Chemistry, University of British Columbia, Okanagan Kelowna, British Columbia, Canada V1V 1V7 * Ian Shuttleworth <[email protected]> [2017-09-11 16:33:30 +0100]: > Is it possible to apply vdW forces to only a part of system? > > I am thinking of examples where, for example, a vdW adlayer (e.g. benzene) > sits on a surface, and surface doesn't need vdW corrections. > > If I add the vdw_corr toggle (or if I set an appropriate value > to 'input_dft') I've understood that vdW are applied to the entire system - > if this is right, how could I make this option more selective? > > With thanks > > Ian > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
