[CPMD-list] Timestep with BO dynamics

[Emmanuel Baribefe Naziga]

I think around 10 - 15 au should be fine. You may want to test in the
range for convergence



On Jan 17, 2008 1:16 PM, Dave Sherman <dave.sherman at bristol.ac.uk> wrote:
> How big can a BO dynamics timestep typically be (say for a box with 55
> H2O's).   I can just about get away with 5 AU while runnning the system
> using CP dynamics (although I'm using 3AUs).
>
> Thanks!
>
>
>
> David M. Sherman
>
> Professor of Geochemistry
>
> Department of Earth Sciences
>
> University of Bristol
>
> Bristol BS8 1RJ UNITED KINGDOM
>
> Phone: 44-(0)117-954-5446
>
> http://mineral.gly.bris.ac.uk
>
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