[CP2K-user] [CP2K:15680] molecule

hut... at chem.uzh.ch hut... at chem.uzh.ch
Mon Jul 5 13:14:52 UTC 2021


Try with PERIODIC NONE in the &CELL section. This is also consistent with
your POISSON solver setup.


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: "FGamez" 
Sent by: cp... at googlegroups.com
Date: 07/05/2021 08:45AM
Subject: [CP2K:15680] molecule

Dear Community.
I have been running BOMD of several isolated  charged molecular complexes for some years without problems.
Recently, for some complexes, I obverved the complexes exploded. 
Enclosed find the input and xyz of an example. 
Do you have any suggestion of the reason behind this behaviour?
I assume it is not the structure, since we have been able to run without problems with BLYP. The problem come out when we move to B3LYP. It seems to be a problem on the OT section, where we see strong oscilations. We tried to change the options without success. 
Some help?
Kind regards  
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[attachment "Non-Gm-eq1.inp" removed by Jürg Hutter/at/UZH]
[attachment "Non-Gm.xyz" removed by Jürg Hutter/at/UZH]

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