[CP2K-user] [CP2K:20492] Issue running AIMD of a charged system (singlet multiplicity)

[samuele...@hotmail.it]

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
 

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