[CP2K-user] Unexpected output got

Travis polla... at gmail.com
Thu Oct 24 17:56:50 UTC 2019


Additionally, your CUTOFF is only 30 Ry. This should be ~400 Ry for your 
current setup (REL_CUTOFF = 40 Ry, DZVP-GTH basis).


On Thursday, October 24, 2019 at 2:04:45 AM UTC-3, vasanth kumar wrote:
> Hi
> I ran geometry optimization for a molecule(file is attached). I saw a 
> vague output. What is the mistake in my input? pl suggest.
> Attaching input and out files
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