[lammps-users] comparison between fix thermal/conductivity and compute heat/flux

Hi all,
Has anyone ever compared the thermal conductivity obtained by the fix thermal/conductivity and compute heat/flux?
Can they give consistent results? The thermal conductivity I got from nonequilibrium simulations is THREE times larger than that from equilibrium simulations. I used the Tersoff potential for carbon atoms. For both simulations, I have considered the size effect of the simulation box to ensure the results have converged, but they don’t give consistent results.


I have done some simulations on defective CNTs using MP and GK method using AIREBO potential. For me the factor was about~1.5, results from MP being larger.