[CP2K-user] [CP2K:21904] Geometry optimization can't converge and output trajectory

[Konstantin Tokarev]

Hi,

What basis set are you using? Small interatomic distances increase 
likeliness of linear dependence, so you have better chances of convergence 
when using smaller and less diffuse basis set. Also, in this case it might 
be worthwhile to try using plane wave basis set instead of Gaussian.

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