I am running an input with hybrid potential including two different comb potentials with coulomb potential for the rest of the system. Temperature starts with 300K and should slowly increase to 310K with damping parameter 0.0001. I am using NVT. It has been run for 4000 steps with thermo 50 and with alternatively 40000steps againg thermo 50. Different time steps are evaluated. In the begining temperature starts with 300 and smoothly evaluates to 310 and even for the smallest timestep values in the first few step temperature does not increase or decrease excessively which is good. However a few steps later temperature suddenly drops zero and for the rest of the calculation remains zero. I will ask firstly can I use two different comb potentials? In the comb potential there are 3(Ti-Si-O) different atoms and one type of atom(“O”) is shared for both of the comb potentials. Secondly why temperature drops zero?
Mehmet KO�, MS
Micro and Nano Technology Department
Middle East Technical University