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TB2J

TB2J computes magnetic interaction parameters from DFT outputs for Wannier90, Siesta, and Abacus workflows.

101|37|Updated Jun 17, 2019
Search Tags:#tb2j#magnetic-interactions#heisenberg-model#dmi#wannier90#siesta#abacus
One-click install
npx skills add https://github.com/mailhexu/TB2J --skill tb2j
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: TB2J
Source: https://github.com/mailhexu/TB2J/tree/main/skill/TB2J
Command: npx skills add https://github.com/mailhexu/TB2J --skill tb2j

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill includes references (resource) components.

What problem does it solve?

TB2J provides expert guidance on converting DFT outputs into magnetic interaction parameters (J, DMI, and anisotropy) using its CLI tools for Wannier90, Siesta, and Abacus. It helps researchers design, configure, and interpret TB2J workflows without ambiguity.

Core Features & Use Cases

  • Step-by-step command references for wann2J.py, siesta2J.py, abacus2J.py and the associated workflows to extract exchange parameters.
  • Workflows for preparing DFT inputs (Wannier90, Siesta, Abacus) and generating outputs like exchange.xml and transformed inputs for external codes (Multibinit, Vampire).
  • Common use cases include mapping a DFT Hamiltonian to a Heisenberg model (J, DMI, Jani) and enabling spin-dynamics simulations.

Quick Start

Run TB2J with your Wannier90-based outputs to compute J, DMI, and anisotropic exchanges from a collinear or non-collinear DFT calculation.

Frequently Asked Questions about TB2J

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

FAQPage Schema
How do I extract Heisenberg model exchange parameters J and DMI from DFT outputs?▼

You can extract Heisenberg model exchange parameters J, DMI, and anisotropy from DFT outputs by using TB2J command-line scripts to map Wannier90, Siesta, or Abacus Hamiltonians into magnetic interaction data.

What's the best way to prepare Wannier90 outputs for calculating magnetic interactions?▼

To prepare Wannier90 outputs for calculating magnetic interactions, you need collinear or non-collinear DFT results, which the TB2J wann2J.py workflow then processes to compute the exchange parameters.

Can I use TB2J with Siesta or Abacus DFT calculation results?▼

Yes, TB2J supports Siesta and Abacus DFT results through dedicated siesta2J.py and abacus2J.py scripts, enabling you to derive magnetic exchange parameters from those specific output formats.

Does TB2J generate input files for spin-dynamics simulations in Vampire or Multibinit?▼

Yes, TB2J generates exchange.xml outputs and transformed input files compatible with external spin-dynamics codes including Multibinit, Vampire, and TomASD for downstream magnetic simulations.

Why do I need to map a DFT Hamiltonian to a Heisenberg model for magnetic materials?▼

Mapping a DFT Hamiltonian to a Heisenberg model is necessary to derive magnetic interaction parameters like J, DMI, and anisotropy, which enables efficient spin-dynamics simulations for complex magnetic materials.

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