Magnetic Density

Goal

To calculate the magnetic moments and optionally extract the spin density ($\rho_{\text{spin}}$) of magnetic materials using spin-polarized DFT calculations. This skill enables the characterization of magnetic ordering, local magnetic moments on individual atoms, and spatial distribution of spin density.

Instructions

1. Structure Preparation

Obtain or prepare the structure of the magnetic material you want to study. You can:

• Query from Materials Project using the base MCP tools (recommended - already DFT-optimized)
• Load from a local CIF/POSCAR file
• Use a previously relaxed structure