[CP2K-user] SCF not convergent in GEO_OPT

Nicholas Winner nwi... at berkeley.edu
Mon Mar 15 21:11:45 UTC 2021

Please attach your output as so we can see the progression of the GEO_OPT.

On Monday, March 15, 2021 at 2:09:28 PM UTC-7 jona... at gmail.com wrote:

> Hi, 
>  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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