[CP2K-user] SCF not convergent in GEO_OPT

Jonathan Campeggio jonathan... at gmail.com
Mon Mar 15 21:09:28 UTC 2021

 I am doing a geometry optimization of a Pd slab with a molecule of 
ethanol. I have controlled both the coordinates and the periodicity of the 
problem and they seem ok. ALso, a single SCF run converges. The problem is 
in the geometry optimization. Where I do errors? Thank you
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