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, due to the change in the Hubbard card format in the pw.x input file.
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 .
after the installation, please install
pip install git+https://github.com/mikibonacci/aiida-pythonjob@fix_serializer
pip install numpy==2
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;
