Error in thermal conductivity

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1

Dear LAMMPS users,

I am trying to predict the thermal conductivity of bio-molecules. I am using hybrid potentials and Green-Kubo relations. The code is running without errors and giving some values. But the values are very less as low as 4e-10, which are not at all close to literature values. I was wondering what could be the possible reasons. Any suggestion is appreciated. If required, I can attach my code and read_data file.

Thanks

Mahesh

Post-graduate student

NIT Calicut

2

Hi Mahesh,

I can see two simple reasons:

  • have you checked the convergence of the HCACF?
  • has this hybrid potential been used before, and has there been any results published in the litterature? There are no guarantees that a simple combination of different potentials gives physically-meaning results without any refitting.

Arthur