<div>Dear All, <br /></div><div>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. <br /></div><div>I am aware of a similar problem posted previously: https://groups.google.com/g/cp2k/c/-O1boyubPYA </div><div>I have tried to change the thermostat as described above, but  this does not seem to help.</div><div> </div><div>I have attached two inputs in case some of you would be able to have a look and provide some suggestions. <br /></div><div>Thank you very much in advance, <br /></div><div>Samuele<br /></div><div> <br /></div><div><img src="data:;base64,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<p></p>

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