Hi,I am working on thermal conductivity of armchair graphene with 40800 atoms with Green Kubo method via compute heat/flux and fix ave/correlate.I ran simulation and I am getting thermal conductivity kappa as 3.24048293690953e-05.
I am sending herewith data file and input script and log file.Please suggest me if I am wrong about thermal conductivity calculation.Thanking You…
dataarmchair40800graphene.pos (1.0 MB)
in.graphene40800.lmp (1.9 KB)
log.lammps (11.9 KB)
Sorry, but you are not likely to find somebody here that will be proofreading and checking your work. This is your job. If you need assistance in how to do research, you should be talking to your adviser, tutor, senior colleagues or similar.
In general, please keep in mind that running as simulation is the easiest part of the job. Making certain that the settings and parameters are suitable and that the results are properly converged and consistent and that you chose the most suitable method to obtain your results is the hard part, but also the part that is your responsibility.