Tutorial

Contents:

• Use TB2J with Wannier90
  • Step 0: Find the orbitals and energy range to be used in the Wannier Function Hamiltonian.
  • Step 1: Construct WF Hamiltonian from DFT.
  • Step 2: Run TB2J
  • Noncollinear calculation
• Use TB2J with Siesta
  • Collinear calculation without SOC
  • Non-collinear calculation
• Use TB2J with OpenMX
  • Install TB2J-OpenMX
  • running TB2J
• Use TB2J with ABACUS
  • Collinear calculation without SOC
  • Non-collinear calculation with SOC
  • Parameters of abacus2J.py
• Computing Magnetocrystalline anisotropy energy (MAE)
  • Advanced Usage
• Parameters for Magnetic Interaction Calculations
  • Introduction
  • Common Parameters
  • Tool-Specific Parameters
• Averaging multiple parameters
• The ligand spin problem: downfolding the Heisenberg Hamiltonian
  • Usage:
• Decompose the exchange into orbital contributions.
  • Decomposition in non-collinear mode
• Symmetrization of the exchange parameters
• The output of TB2J