[CP2K-user] [CP2K:20493] Issue running AIMD of a charged system (singlet multiplicity)

[Krack Matthias]

Hi Samuele

I suspect you start with a relaxed structure and the SCF iteration converges smoothly in each MD step, ensuring reasonable forces.
It would be easier to give hints if you provided output files along with input files.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of samuele... at hotmail.it <samuelegiannini at hotmail.it>
Date: Thursday, 25 July 2024 at 11:37
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:20492] Issue running AIMD of a charged system (singlet multiplicity)
Dear All,
I have an issue running NVT AIMD of a single molecule with charge +1 and Multiplicity 1. The simulation starts and runs for several steps, but at some point the temperature becomes too high and the structure very distorted.
I am aware of a similar problem posted previously: https://groups.google.com/g/cp2k/c/-O1boyubPYA
I have tried to change the thermostat as described above, but  this does not seem to help.

I have attached two inputs in case some of you would be able to have a look and provide some suggestions.
Thank you very much in advance,
Samuele

Error! Filename not specified.Error! Filename not specified.Error! Filename not specified.Error! Filename not specified.
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