A computational framework to automate point defect calculations
An open-source Python framework that automates point defects calculations using VASP. Framework creates point defect structures (vacancies, interstitials, sustitutions) and automate computation of point defect formation energy by providing tools to compute finite size corrections (1. potential alignment, 2. image-charge correction, 3. band-filling correction to shallow defects) with the supercell approach. The high-throughput DFT calculations are performed using PyLada.
source code: pylada_defects.py
PyLada
Tess
Please read README in the instructions
High-thoughput workflow for point defect calculations in (1) Si, (2) GaN
If you use pylada_defects for your work, please cite the defect automation paper
Anuj Goyal
Prashun Gorai
Haowei Peng
Stephan Lany
Vladan Stevanovic