[CP2K-user] [CP2K:11494] B3LYP Calculation gets stuck with no apparent error

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 29 12:18:31 UTC 2019


might be a problem with calculating the stress tensor (very expensive)
for a single molecule. Also the gradient will be 4x more expensive than
your first SCF step.

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: "Gerard pareras niell" 
Sent by: cp... at googlegroups.com
Date: 03/28/2019 06:25PM
Subject: [CP2K:11494] B3LYP Calculation gets stuck with no apparent error

Dear colleagues,

I'm running GEO_OPT calculations with B3LYP, however the job gets stuck after 10 min running and doesn't output anything, including any error messages. I have been able to optimize the same system using PBE with no issues, so the geometry seems to be alright. I am not sure which could be the error, I was thinking it could be related with the memory required for HF part.

Please find attached below a folder with: input, output, geometry and submission scrip.

Any help would be really appreciated.

Thank you.

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[attachment "Test.tar.gz" removed by Jürg Hutter/at/UZH]

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