[Pw_forum] pseudopotential

[Axel Kohlmeyer]

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?
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.