[lammps-users] Thermal conductivity

Hello Dear LAMMPS users.

I want to calculate thermal conductivity with Green-Kubo method , and the role of magnon in it .

when I use fix NVE all nve/spin lattice frozen in my input :

This is a question for the developer of the SPIN package.


He answered me :

Hello Majid,

I’m sorry but this is not really my expertise. I am not really sure how to compute the thermal conductivity. I cannot really help you with this.

I would suggest you first to reproduce examples from Lammps without the spins, to see if it works. Once you get those working, you can add the spins.

Sorry I cannot help you more.



well, there is not much left to suggest. you should perhaps check more closely your inputs. perhaps you are missing something in the thermal conductivity calculation that is required for proper coupling to the spin. or try to confirm with a simpler MD simulation that fix langevin/spin does not have the expected impact and contact julien again.


Hello Majid and Axel,

Axel, thanks a lot for forwarding the question.

Majid, next time, if you could try avoiding sending the same question on both my personal email and on the Lammps user group, that would be great. Either directly use the Lammps user group, or leave me more than few hours to answer.

Regarding your question, I would suggest you have a look at this manuscript:


YG Zhou is an expert in thermal transport calculations. In this work, he managed to use the SPIN package to account for the magnon contribution to thermal transport, and for magnon-phonon scattering. The manuscript should give you a lot of information and details on how to perform this calculation.

All the best,