wangvei / pylada-defects

A computational framework to automate point defect calculations

pylada-defects

A computational framework to automate point defect calculations

##About:

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

##Requirments:

PyLada

https://github.com/pylada/pylada-light

Tess

https://github.com/wackywendell/tess

##Licence: GNU General Public Licence (http://www.gnu.org/licenses/)

##Examples: HT_defects.py: A high-thoughput workflow for point defect calculations

##Cite:

##Authors: Anuj Goyal

Prashun Gorai

Haowei Peng

Stephan Lany

Vladan Stevanovic