[Wien] Force at the atoms

[Bing Zhou]

Dear Stefaan and Kevin:

Thanks!

Best wishes!


On Mon, 9 Feb 2004, Stefaan Cottenier wrote:

>
> > The forces at the atoms in case.scf.mini is around 1.0 now, I think
> > it is good enough and want to stop the Minimization, so where can I
> > change the convergent conditions to stop the Minimization
> > calculations?
>
> Do "min_lapw -h" and you'll see that you can put a file .minstop in
> your case directory, after which mini will stop once the current
> scf-cycle has converged.
>
> NOTE FOR THE AUTHORS: apparantly the UG does not mention this
> information explicitely (it is only there in the screenshot of
> "min_lapw -h"). Maybe worth to add an explicit sentence?
>
> Stefaan
>
>
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Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395