BAND Manual 2026.1

BAND is an atomic-orbital based DFT engine for periodic systems (crystals, slabs, chains and molecules).

• PDF version of the BAND Manual

Graphical user interface (GUI) tutorials:

• GUI overview tutorials

• BAND-GUI tutorials

Table of Contents:

• General
  • Introduction
  • Feature List
  • What’s new in Band 2025.1
  • Older releases
  • Input
• AMS driver’s tasks and properties
• Model Hamiltonians
  • Density Functional (XC)
  • Relativistic Effects and Spin
  • Solvation
  • Electric and Magnetic Fields
  • Nuclear Model
• Accuracy and Efficiency
  • Basis set
  • K-Space
  • Numerical Integration
  • Density Fitting
  • Hartree–Fock RI
  • Self Consistent Field (SCF)
  • MBPT scheme
  • More Technical Settings
• Spectroscopy and Properties
  • Frequencies and Phonons
  • Elastic Tensor
  • Optical Properties: Time-Dependent Current DFT
  • ESR/EPR
  • Nuclear Quadrupole Interaction (EFG)
  • NMR
  • Effective Mass
  • Properties at Nuclei
  • X-Ray Form Factors
  • Dipole moment and Berry Phase
  • GW
• Analysis
  • Density of States (DOS)
  • Band Structure
  • Charges
  • Fragments
  • Energy Decomposition Analysis
  • Local Density of States (STM)
  • 3D field visualization with BAND
• Electronic Transport (NEGF)
• Expert Options
  • Restarts
  • Symmetry
  • Advanced Occupation Options
• Troubleshooting
  • Recommendations
  • Troubleshooting
  • Various issues
  • Warnings
• Required Citations

• Examples
• Keywords
• KF output files
• FAQ

• Index