Vacancy migration (2.4)

Run

Two Prefect flow run_fcc() and run_hcp() are provided in run.py. To run the benchmark, execute python run.py in terminal or directly call the functions in a notebook.

The reference PBE data [^1] is provided in Table-A1-fcc.csv and Table-A2-hcp.csv

[^1]: Angsten, Thomas, et al. "Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures." New Journal of Physics 16.1 (2014): 015018.

Analysis

Run python analysis.py to analyze the results and generate the plots.