[CP2K:4972] Re: Geometry optimisation converges to nonsense

Michael Banck mba... at gmx.net
Thu Feb 20 09:35:13 UTC 2014


On Wed, Feb 19, 2014 at 11:29:02PM -0800, Florian Schiffmann wrote:
> this is clearly a cutoff problem (100 is way too low for whatever you want 
> to do). This leads to translational invariance with respect to the grid and 
> artificial minima arise simply from the atomic positions relative to the 
> grid which explains the strange "minimal energy" geometry you observe.
> Looks to me like you created your input from one of the regtest files. Keep 
> in mind there, the regtest are tuned for speed not for meaningful results. 
> They are simply consistency checks for which convergence doesn't matter. 
> For more meaningful inputs have a look at the benchmarks but even there 
> they are not meant for high quality results.

While this should be clear to all users, it might make sense to have a
few example files which are production-ready for people to base their
ideas on, clearly seperating them from the regtests, e.g. in a top-level
examples/ directory.


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