Dear Users,

Heat current auto-correlation function (HCACF) which is used in Green-Kubo formula to calculate thermal conductivity is given in

doc page (http://lammps.sandia.gov/doc/compute_heat_flux.html) and also the Green-Kubo formula. But if we look at the script file to

calculate the thermal conductivity of solid Argon given in the next doc page the variable “scale” contains “1/volume”

[variable scale equal {convert}/{kB}/$T/$T/$V*s*{dt}] whereas the Green-Kubo formula contains volume in numerator which is

actually the correct expression.

In spite of that, surprisingly, this script file (with some modification in “unit” and some others parameters) giving almost

expected thermal conductivity when used for bulk Silicon.

Have you noticed this dissimilarity between the actual Green-kubo formula and the script file ? Please share some comments

if you have.

Thanks

Amal Giri