The aiida-muon plugin for muon spectroscopy

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.

Please note: the code supports Quantum ESPRESSO versions higher or equal than v7.1 .

Dependencies¶

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

Available Workflows and utilities¶

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

Installation¶

install this repository as:

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

Example¶

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)

We acknowledge support from:

• the NCCR MARVEL funded by the Swiss National Science Foundation;
• the PNRR MUR project ECS-00000033-ECOSISTER;