[CP2K:4870] how to have the temperature rise without decomposion?
samuel.a... at student.ethz.ch
Thu Dec 19 13:46:17 CET 2013
Ok, sorry I thought your substance would be in a solvent.
In this case, make a geometry optimisation of your particle to get a good
Then do what jgh told you and start the simulation at high temperatures. If
the temeprature still fluctuates so much it is probably cuased by the
decomposition (and the thermostat beeing to slow to compensate). With the
CSVR thermostat you might not have this fluctuations but it might also make
your simulation less physical.
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