[Pw_forum] force in sawlike potential

[Aihua Zhang]

Thank you! My QE version is 4.0.4. I will go for the newest version to have
a look.

On Tue, Apr 21, 2009 at 10:21 PM, Lorenzo Paulatto <paulatto at sissa.it>wrote:

> In data 21 aprile 2009 alle ore 15:55:29, Aihua Zhang <zah7903 at gmail.com>
> ha scritto:
> > I had expected the force exerted on nucleus by the field  would
> > cancel the force on ion due to change in electron charge density, so the
> > total force should vanish since the system is neutral. I also varied the
> > cutoff energy, but failed to see a convergence behavior as shown below.
> > Could anyone give me a clue? Thank you!
>
> dear Aihua Zhang,
> that part of the code has been "fixed" more than once recently, hence the
> answer depends on the exact version of QE you are using.
>
> regards
>
>
> --
> Creato con il rivoluzionario client e-mail di Opera:
> http://www.opera.com/mail/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
------------------------------------------------------------------
Research Fellow,
Dept. of Physics, National Univ. of Singapore
10 Kent Ridge Crescent, Singapore, 119260
Tel: +65 6516 7844
------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20090421/d8e2ba53/attachment.html>