[CP2K-user] [CP2K:14996] QM geometry optimisation on a Transition Metal (Fe2+)

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 24 13:34:06 UTC 2021


You might have not enough memory to run this job, 
but we don't have enough information to help.
Please provide input and output.


Juerg Hutter
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "salo... at gmail.com" 
Sent by: cp... at googlegroups.com
Date: 03/24/2021 02:29PM
Subject: [CP2K:14996] QM geometry optimisation on a Transition Metal (Fe2+)

Dear all, 

I am trying to run a very simple QM geometry optimisation on a toy system that includes 91 atoms and 5 atomic kinds (H,C,N,O, Fe2+). The simulation seems to start OK but ends abruptly after starting the QuickStep calculation. the last line of the simulation is "No outer SCF", I have no other error message. 

I am a CP2K newcomer and it is the first time I run a system with a transition metal. Could you help me sort out what I am doing wrong?

Best regards, 


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