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mailhexumailhexuCommunity·1 Agent Skills Included

TB2J

Calculate magnetic exchange parameters from DFT calculations

Calculates Heisenberg magnetic interaction parameters, including isotropic exchange, DMI, and anisotropy, directly from DFT outputs. Works with Wannier90, Siesta, ABACUS, and DMFT inputs without requiring supercells or extra DFT runs. Generates magnon band structures and ready-to-use inputs for spin dynamics codes like Vampire and Multibinit.
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npx skills add mailhexu/TB2J --all -g -y

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TB2J

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

Community
Intermediate

Frequently Asked Questions

FAQPage Schema
How to install TB2J?▼

Run `npx skills add mailhexu/TB2J --all -g -y` in your terminal to install this skill globally for your agent.

What does TB2J calculate?▼

TB2J computes Heisenberg model magnetic parameters such as isotropic exchange J, Dzyaloshinskii-Moriya interaction, and anisotropy from ground-state DFT calculations using the magnetic force theorem.

Which DFT codes work with TB2J?▼

TB2J accepts input from VASP, Quantum ESPRESSO, Abinit, and others via Wannier90, plus numerical-orbital codes like Siesta, OpenMX, and ABACUS, and DMFT self-energies.

Do I need supercells to calculate exchange parameters?▼

No. TB2J uses a Green's function perturbation method, so it only needs a ground-state DFT calculation and can compute interactions up to large distances without supercells.

Can TB2J output files be used for spin dynamics simulations?▼

Yes. TB2J generates ready-to-use input for spin dynamics and Monte Carlo codes such as Vampire and Multibinit, and can also plot magnon band structures.

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