Geometry optimisation converges to nonsense

Florian Schiffmann flosch... at
Thu Feb 20 07:32:30 UTC 2014

Hi Herbert,

this is clearly a cutoff problem (100 is way too low for whatever you want 
to do). This breaks 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.
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