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mat-magnetic-density

Calculate magnetic moments and spin density from VASP DFT outputs.

144|21|Updated Jan 8, 2026
Search Tags:#pymatgen#vasp#magnetism#atomate2#density-functional-theory#spin density#magnetic moments
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-magnetic-density
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-magnetic-density
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-magnetic-density
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-magnetic-density

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, and includes scripts (resource) components.

What problem does it solve?

This Skill calculates magnetic moments and can extract spin density from spin-polarized DFT (VASP) runs, turning raw electronic-structure outputs into interpretable magnetic characterization of materials.

Core Features & Use Cases

  • Spin-polarized static DFT execution: Runs VASP via atomate2 using the MPStaticSet preset with appropriate spin polarization settings for magnetic systems.
  • Magnetic moments extraction & ordering classification: Parses total magnetization and site-resolved magnetic moments, then classifies ordering (e.g., ferromagnetic vs antiferromagnetic-like) from the sign and magnitude of moments.
  • Optional spin-density extraction from CHGCAR: Computes integrated spin magnetization from CHGCAR spin-up/spin-down density when available.
  • Optional visualization: Generates a moment-vector style visualization from a structure and parsed moment analysis for quick qualitative inspection.

Use case: Determine whether a transition-metal oxide exhibits the expected magnetic ordering and how the site-resolved moments distribute across atoms, then export structured JSON outputs for downstream analysis.

Quick Start

Ask the assistant to run a spin-polarized static VASP calculation for your structure with the MP preset, then parse the resulting job JSON to produce a magnetic moments analysis file.

Frequently Asked Questions about mat-magnetic-density

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I extract site-resolved magnetic moments from VASP outputs?▼

This Skill calculates magnetic moments and extracts spin density from spin-polarized VASP DFT runs by executing a static calculation via atomate2 with the MPStaticSet preset, then parsing the job JSON for site-resolved magnetic moments and ordering classification.

How does spin density integration from CHGCAR work for magnetic materials?▼

Spin density integration works by using pymatgen-derived charge-density data to compute the integrated spin magnetization from the spin-up and spin-down densities contained in the VASP CHGCAR file.

Can I classify ferromagnetic vs antiferromagnetic ordering from DFT magnetic moments?▼

Yes, ordering classification is performed by evaluating the sign and magnitude of site-resolved magnetic moments parsed from the VASP calculation to determine ferromagnetic or antiferromagnetic-like behavior.

Do I need pymatgen and atomate2 to calculate magnetic moments for correlated oxides?▼

Yes, calculating magnetic moments for correlated oxides requires pymatgen for charge-density processing and atomate2 MCP to execute spin-polarized VASP calculations with appropriate PBE +U settings via the mp preset.

What is the best way to visualize magnetic moments for bulk solids and interfaces?▼

The best way to visualize magnetic moments is by generating a moment-vector style visualization from the input structure and the parsed moment analysis, providing a quick qualitative inspection of the magnetic distribution across atoms.

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