pylada-defects

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A computational framework to automate point defect calculations

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# 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

### Usage:
Please read README in the instructions

### Examples:
High-thoughput workflow for point defect calculations in (1) Si, (2) GaN

### Cite:
If you use pylada_defects for your work, please cite the [defect automation paper](https://www.sciencedirect.com/science/article/pii/S0927025617300010)

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

## Authors:
Anuj Goyal

Prashun Gorai

Haowei Peng

Stephan Lany

Vladan Stevanovic

pylada-defects

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