Calculating thermal conductivity Green-Kubo Method

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1

Dear all,

I am trying to calculate the thermal conductivity of monolayer graphene using Green-Kubo method. I used periodic BC for the two in-plane direction x and y. Fixed BC was used in z direction. The time step was 0.2 fs, and simulation was done in NVE for 12 ns. Tersoff potential was used. I am wondering how to choose the correlation length. When correlation length is great than 500 ps, the integration of heat flux auto-correlation will drift and cannot converge. Do anyone has similar experience? Thank you.

Regards,

2

I think I would look in the literature (e.g. M-P method or kappa
papers) for this info - it's not a LAMMPS issue per se.

Steve