[Octopus-devel] Geometry optimization failure
xavier at tddft.org
Tue Oct 2 14:50:57 WEST 2007
Using the smaller spacing, they did improve considerably. With the normal
spacing, the "optimized" geometry was worst.
On Tue, 2 Oct 2007, Micael Oliveira wrote:
> Yes, but how about the forces and the geometry? Just look at the
> static/info file and at the geometry at the end of the iteration. Do
> they improve after reducing the spacing? Does the geometry change?
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