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mat-dft-ferroelectric

Computes spontaneous ferroelectric polarization via VASP LCAPOL=True Berry-phase workflow.

144|21|Updated Jan 8, 2026
Search Tags:#ferroelectricity#dft polarization#berry phase#vasp lcALCPOL#crystal interpolation#spontaneous polarization
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-dft-ferroelectric
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-dft-ferroelectric
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-dft-ferroelectric
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-dft-ferroelectric

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires pymatgen, atomate2, jobflow, and includes scripts (resource) components.

What problem does it solve?

Calculate spontaneous ferroelectric polarization by evaluating Berry-phase polarization across a non-polar to polar structural transition.

Core Features & Use Cases

  • Berry-phase polarization along an interpolation path: Tracks continuous polarization evolution from a high-symmetry reference state to a low-symmetry polar state.
  • Automated intermediate structure generation: Uses FerroelectricMaker to create and stitch intermediate supercells to avoid polarization-branch discontinuities.
  • VASP LCALCPOL workflow orchestration: Runs VASP polarization calculations for interpolated images and extracts the final polarization in μC/cm².
  • Use case: Determine the spontaneous polarization vector for a perovskite ferroelectric (e.g., BaTiO3) by mapping one-to-one polar and non-polar structures and running Berry-phase polarization calculations.

Quick Start

Generate the ferroelectric workflow DAG by running: python .agents/skills/mat-dft-ferroelectric/scripts/generate_inputs.py --output ferroelectric_flow.json.

Frequently Asked Questions about mat-dft-ferroelectric

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

FAQPage Schema
How do I calculate spontaneous ferroelectric polarization using a Berry-phase method?▼

Spontaneous ferroelectric polarization is calculated by computing Berry-phase polarization continuously along an interpolation path between non-polar and polar crystal structures to extract the final polarization difference in μC/cm².

How do I prevent polarization quantum jumps when running VASP LCALCPOL calculations?▼

Prevent polarization branch discontinuities in VASP LCALCPOL workflows by using FerroelectricMaker to generate and stitch intermediate supercells, ensuring Berry-phase polarization branch continuity across interpolated images.

What inputs do I need to compute ferroelectric polarization from first-principles?▼

Computing ferroelectric polarization requires one-to-one atom mapping between polar and non-polar crystal structures, serving as a high-symmetry centrosymmetric reference and a low-symmetry polar state for the interpolation.

Can I use pymatgen and atomate2 to automate Berry-phase polarization workflows?▼

Yes, pymatgen and atomate2 orchestrate the VASP LCALCPOL=True workflow for interpolated images, generating the ferroelectric workflow DAG and extracting spontaneous polarization results.

Why do I need a non-polar reference structure to calculate spontaneous polarization?▼

Bulk spontaneous polarization must be obtained as polarization differences between a centrosymmetric non-polar reference and a polar phase, because absolute polarization is multi-valued and requires tracking evolution from a high-symmetry state.

What types of materials are supported by the ferroelectric polarization interpolation workflow?▼

The Berry-phase polarization interpolation workflow supports first-principles ferroelectric polarization studies for materials like perovskite ferroelectrics, requiring one-to-one atom mapping between polar and non-polar structural inputs.

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