Hi all,

lately I am dealing with thermal conductivity of silicon, precisely it is 5x5x300nm system of crystal silicon.

Here is a part of my code to LAMMPS:

#npt equillibration

velocity all create 300 345941 dist gaussian

fix 1 all npt temp 300 300 .1 iso 1 1 8

run 2000

My question is: why during my calculations temperature decreasing roughly to 150K, where I can observe some oscillations of temperature, and after that (after 1000 steps) reaches 300K?

Maybe that is why my final value of thermal conductivity is twice bigger than it should be?

I am enclosing graph of my temperature of my sample in a function of time.

Thank you in advance for your answer.