Dear lammps users
I want to calculate the diffusion energy barrier in Fe for vacancy diffusion. For that I have created a vacancy and then marked an atom nearest to the vacancy.The marked atom then allowed to go to the position of the vacancy. But I found that the barrier energy is 0.00028 eV but in literature it is reported around 0.628 eV_(Nuclear Instruments and Methods in Physics Research B 307 (2013) 37–39)_. I have used FS potential. I have also used different type potential but the results are nearly same.I can’t understand where is my mistake.I am attaching the input files and output file.I would be thankful to you if you go through the input file and tell me the mistakes.
Thanks in advance
Regards
nebproblem.zip (216 KB)