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