An AiiDA workflow plugin that allows to obtain converged supercell size and or the supercell transformation matrix for an interstitial impurity calculation. This is obtained by converging the supercell size with respect to the induced forces at host atomic by an intersitial impurity at a Voronoi site. Forces are obtained from one shot SCF DFT calculations with the Quantum-Espresso code using its aiida plugin.

To run the aiida-MusconvWorkChain, musconv or on musconv pypi page, aiida-core, plugin installations and aiida-quantum espresso code and computer setups are required.

aiida_musconv/
└── workflows
    ├── __init__.py
    └── musconv.py

install this repository as:

git clone https://github.com/positivemuon/aiida-musconv.git
cd aiida-musconv/
pip install -e .

cd examples/
python run_aiidamusconv_Si_LiF.py

• (caveat: labels of code and pseudo have to be edited)