[Pw_forum] force in sawlike potential
paulatto at sissa.it
Tue Apr 21 16:21:31 CEST 2009
In data 21 aprile 2009 alle ore 15:55:29, Aihua Zhang <zah7903 at gmail.com>
> 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.
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