[CP2K-user] [CP2K:12412] Unexpected output got

Krack Matthias (PSI) matthi... at psi.ch
Thu Oct 24 07:27:14 UTC 2019


the simulation cell is possibly too small, at least in x direction.


From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of vasanth kumar
Sent: Donnerstag, 24. Oktober 2019 07:05
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:12412] Unexpected output got


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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