BAND Manual 2026.1
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**BAND** is an atomic-orbital based DFT engine for periodic systems
(crystals, slabs, chains and molecules).

**Table of Contents:**

* General

  * Introduction

  * Feature List

  * What's new in Band 2025.1

  * Older releases

  * Input

* AMS driver's tasks and properties

  * Geometry, System definition

  * Tasks: exploring the PES

  * Properties in the AMS driver

* 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)

  * Transport with NEGF in a nutshell

  * Workflow

  * Input options

  * Troubleshooting

  * Miscellaneous remarks on BAND-NEGF

* Expert Options

  * Restarts

  * Symmetry

  * Advanced Occupation Options

* Troubleshooting

  * Recommendations

  * Troubleshooting

  * Various issues

  * Warnings

* Required Citations

  * General References

  * Feature References

  * External programs and Libraries

* Examples

* Keywords

* KF output files

* FAQ
