AiiDA + Quantum ESPRESSO 7.x Validated (111) AFM

High-Fidelity Relativistic DFT+μ Simulator

Rigorous electrostatic void trap discovery, 2x2x2 supercell BFGS relaxation, and non-collinear antiferromagnetic local contact & dipolar magnetic field extraction scripts for $\mathrm{CeIn_3}$.

Workflow Pipeline Progress