[Pw_forum] force in sawlike potential

[Aihua Zhang]

Dear Paulatto,

I compared the source codes under PW directory between 4.0.4 and 4.0.5. I
only found a minor relevant change in compute_dip.f90. I don't think this
change will affect the force.

Best regards

zah

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
>
>
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