Thermal conductivity calculation of Carbon Nanotube using Green Kubo relations

LAMMPS LAMMPS Mailing List Mirror
1

Dear Lammps users,

I have been trying to find out the thermal conductivity of (11,11)Carbon Nanotube using Equilibrium Green Kubo Relations.
But unfortunately, I have repeatedly been getting values of thermal conductivity which are way off the experimental results.
The values of thermal conductivity that I am getting are around 1.2.W/mk after conversion from Metal to SI units but it should be around 1700 W/mK

System has 528 atoms
Potential : Tersoff Potential

Please help me identify the error that I might be making.

Please find below the lammps input script.

This is the input script for calculating the thermal conductivity of Carbon Nanotube using EGK

echo both
log 2.1_Initialize.out

2

Dear Lammps users,

I have been trying to find out the thermal conductivity of (11,11)Carbon
Nanotube using Equilibrium Green Kubo Relations.
But unfortunately, I have repeatedly been getting values of thermal
conductivity which are way off the experimental results.
The values of thermal conductivity that I am getting are around 1.2.W/mk
after conversion from Metal to SI units but it should be around 1700 W/mK

System has 528 atoms
Potential : Tersoff Potential

Please help me identify the error that I might be making.

sorry, but we are not running a service to correct people's input
scripts. there are multiple possible sources of errors and you will
have to make sure that you have each of them covered.

people have commented on this topic when similar questions arose in
the past, so i would suggest you try to dig those out of the mailing
list. in fact, you could make it a little project to extract all mails
on the subject from the mailing list archive, review and summarize the
responses and then run tests on your own, best for multiple kinds of
systems and in the end you will have solved your problem *and* have a
document that can be added to the LAMMPS homepage that explains all
the pitfalls and problems and how to overcome them to fellow LAMMPS
users. imagine how much help it would be fore you, if there was such a
document already available.

axel.