[CP2K:4870] how to have the temperature rise without decomposion?

Samuel Andermatt 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 
starting configuration.

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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