[Pw_forum] force in sawlike potential

Lorenzo Paulatto 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>  
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.


Creato con il rivoluzionario client e-mail di Opera:  

More information about the users mailing list