<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 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<p></p>
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