Compute transport coefficients

ASE
1

Hello,

I would like to compute transport coefficients (diffusion, viscosity and thermal conductivity) by means of GK theory.
So far, I have started creating a test case with argon from literature data for comparison.
I have the following issues:

  • How can I dump the results to a file similar to LAMMPS thermo (global) and dump (per-atom)?
  • How can I compute the heat flux (for thermal conductivity)? Should it be done internally in ASE for performance?
  • Would you suggest performing these computations on-the-fly or dumping to a file and post-processing afterwards?

Please find attached my first attempt to this.

main.py (3.3 KB)