[Pw_forum] pseudopotential

[Axel Kohlmeyer]

On Wed, Jul 25, 2012 at 5:00 PM, bf azi <bfazi90 at gmail.com> wrote:
> Dear all
>
> I have a question about pseudopotential in quantum espresso.
> Which pseudopotential better for describe "Van der Waals" bonding?

please think about this for a little bit:
- in what range (i.e. distance from the atom core) does a pseudopotential
 modify an (atomic) wavefunction and what is it supposed to be like beyond
 that range?
- in what range, i.e. distance between two atoms, do van der waals
  interactions matter?

if you think this through, you should be able to come up with an
answer to your question by yourself.

cheers,
     axel.
>
> Bani Adam
> Faculty of Science
> Egypt
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
International Centre for Theoretical Physics, Trieste. Italy.