On Thu, Jul 26, 2012 at 2:12 PM, bf azi <bfazi90 at gmail.com> wrote: > In my system london interaction played important role and I perform > suggestion of Emine Kucukbenli (for input_dft="vdW-DF2" use a > revised-PW86), next question is:
> Is necessary for london=.True.? no. not at all. london=.true. uses DFT-D which is an empirical correction to "regular" functionals like BLYP and PBE and alike. this is different from what emine was talking about. please have a good look at the related publications that are mentioned in the input documentation. axel. > > and in ATOMIC_SPECIES , Which kind of pseudopotential better for revised-PW86? > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy.
