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

[Krack Matthias (PSI)]

Hi

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

Matthias

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

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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