Hi Ulrik,
Thank you for your answers.
We could reduce the thickness top XY layer to half in the model. Also there are EAM potentials available for the combination of X, Y and Z. Would this make it possible to simulate the diffusion?
# -------------------------------------------------------------
# AKMC
# -------------------------------------------------------------
saddle_search_parameters = SaddleSearchParameters(max_neb_images=5)
markov_chain = MarkovChain(bulk_configuration, TotalEnergy(bulk_configuration).evaluate())
akmc = AdaptiveKineticMonteCarlo(markov_chain,
kmc_temperature=300.0*Kelvin,
md_temperature=2000*Kelvin,
calculator=calculator,
saddle_search_parameters=saddle_search_parameters,
write_searches=True,
constraints=constraints,
confidence=0.95)
akmc.run(50)
I have not used the AKMC solver much. There are no much explanations of this script as well. Could you please also advise me which functions/parameters should I modify for such a calculation?
baizq