القائمة
Magnetic Properties (3 sub-skills: magnetic-anisotropy, magnetic-ordering, spin-polarized)
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
General-purpose research tools index: literature search, plotting, document creation, data analysis, symbolic math. READ THIS when performing non-computation tasks.
Electronic Structure Calculations (8 sub-skills: band-structure, convergence-testing, density-of-states, inverse-participation-ratio, projected-dos, scf-relax, spatially-resolved-dos, vasp-bands)
Structure Tools Skills (8 sub-skills: advanced-optimization, format-conversion, input-generation, pdf-analysis, structure-editing, structure-matching, symmetry-analysis, xrd-pattern)
Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
Catalysis and Electrochemistry Toolkit (6 sub-skills: band-center, imaginary-freq-correction, implicit-solvation, neb-analysis, reaction-kinetics, thermal-corrections)
Defects and Reactions (13 sub-skills: activation-relaxation-technique, adsorption-energy, configuration-coordinate, defect-thermodynamics, interstitial-defect, migration-barrier, neb-transition-state, point-defect, reaction-pathway,
| name | magnetic-properties |
| description | 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., lspinorb=.true.). Requires fully relativistic pseudopotentials. (VASPKIT 621) |
| 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