An AiiDA workflow plugin for finding candidate implantation site(s) for the muon and contact hyperfine contribution to the local field. Candidate sites are obtained DFT relaxation calculations with the Quantum-Espresso code using its aiida plugin and subsequent symmetry analysis.

To run the FindMuonWorkChain, aiida-core, plugin installations and aiida-quantum espresso code and computer setups are required.

aiida_muon/
└── workflows
    ├── __init__.py
    └── find_muon.py
    └── utils.py

install this repository as:

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

These examples are for Si, Fe and MnO to demonstrate the capabilities of the workchain. For the purpose of quick run "loose" calculation parameters have been chosen for a quick 1 processor run.

Run the workflow following the example as;

cd examples/
python run_example_si_fe_mno.py

• (caveat: labels of codes to be edited)