[Pw_forum] Van der Waals interactions
kiterunner7 at gmail.com
Fri Oct 27 22:12:41 CEST 2017
As per my limited knowledge, only one option can be used. vdW-df is
non-local, so it does not need C6 etc.
On Fri, Oct 27, 2017 at 6:10 PM, Eleftheria Gkogkosi <elefthe at mail.ntua.gr>
> Is it acceptable to set input_dft='vdw-DF' and then also use
> vdw_corr='DFT-D' in order to adjust london_c6(1) parameters?
> Or does one have to choose between a) non local functions (e.g. vdw-DF)
> and b) london correction to the, say, PBE functionals?
> Eleftheria Gkogkosi
> Applied Mathematics & Physics Dept.
> National Technical University of Athens
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users