Magnetic Properties (3 sub-skills: magnetic-anisotropy, magnetic-ordering, spin-polarized)
This skill group covers first-principles calculations of magnetic properties using Quantum ESPRESSO (QE) with Python-based pre/post-processing (pymatgen, ASE, matplotlib). All workflows are designed for a Docker container environment with QE 7.5 installed.
| Sub-Skill | Directory | Description |
|---|---|---|
| Spin-Polarized DFT | spin-polarized/ | Collinear spin-polarized SCF calculations (nspin=2), magnetic moments, spin-resolved DOS, and spin density visualization via pp.x. |
| Magnetic Ordering | magnetic-ordering/ | Comparison of FM, AFM, and non-magnetic configurations to determine ground-state magnetic order. Estimation of exchange coupling constants. |
| Magnetic Anisotropy | magnetic-anisotropy/ | Magnetic anisotropy energy (MAE) via noncollinear DFT with spin-orbit coupling (noncolin=.true., ). Requires fully relativistic pseudopotentials. (VASPKIT 621) |
lspinorb=.true.| Magnetic Moments | magnetic-moments/ | Extract and visualize local magnetic moments. QE: Lowdin/Mulliken from projwfc.x. VASP: OUTCAR parsing. Generate MAGNETIC_MOMENTS.cif. Spin density visualization. (VASPKIT 629) |
pw.x, pp.x, projwfc.x, bands.x, dos.x)pymatgen, ase, numpy, scipy, matplotlib