Dear Lammps users,

I want to calculate the thermal conductivity of liquid Argon using NEMD.

Thermostats are applied to the bottom and the top of the liquid Argon atoms

to produce constant temperature gradient. The thermal conductivity can be

achieved by using Fourier's Law. *My question is that i am not sure whether

extracted and injected energy from two different thermostats are calculated

correctly using the following commends* (actually i think the value of

f_heatsoure and f_heatsink are the extracted and injected energy from two

different thermostats). The heat flux q is calculated as half slope of the

energy change with respective to the time and heat transfer area in the

thermostats. But the thermal conductivity I got is 188.8 which is much

higher than 0.18 (correct value).

I would very appreciate it if anyone could give me some advice.

Best regards,

Xyou

fix heatsource higher1 nvt temp 300 300 100

fix heatsink higher2 nvt temp 90 90 100

thermo_style custom step f_heatsource f_heatsink