[CP2K-user] [CP2K:11374] hybrid functional revPBE0-D3 gets stuck with no errors outputted

hut... at chem.uzh.ch hut... at chem.uzh.ch
Wed Mar 6 09:25:03 UTC 2019


I don't see an obvious mistake. Maybe it just takes that much longer?
I would start with a much smaller system and explore the CPU and
memory needs of your type of calculation.


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: lar... at lbl.gov
Sent by: cp... at googlegroups.com
Date: 03/05/2019 09:18PM
Subject: [CP2K:11374] hybrid functional revPBE0-D3 gets stuck with no errors outputted


I am trying to run a simulation using the hybrid functional revPBE0-D3. The simulation runs but doesn't output anything, including any error messages (I have attached here the files for the simulation). I have been able to simulate the same system using a meta-GGA functional with no issues, so I am pretty confident there is nothing intrinsically wrong with the system. I don't have a lot of experience using hybrid functionals, however, so I am not sure what may be causing this issue.

Thanks in advance!
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[attachment "revpbe0-d3.zip" removed by Jürg Hutter/at/UZH]

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