Interface

Hi

I have modelled the interface between Zr-ZrH2- Zr and I am trying to equilibrate at 300k so that I can apply stress.My problem is during during equilibration.The temperature are very high over 1000k.Why is that?.when I try to do at 0k the tempratures get equilibrated easily.Please reply

Hi

I have modelled the interface between Zr-ZrH2- Zr and I am trying to
equilibrate at 300k so that I can apply stress.My problem is during during
equilibration.The temperature are very high over 1000k.Why is that?.when I

can be due to a ton of reasons. bad initial configuration, bad choice
of potential parameters, bad choice of time step, typos, ...

try to do at 0k the tempratures get equilibrated easily.Please reply

at 0K nothing is moving. you may be trapped in a meta stable conformation.

axel.