Table of Contents

BAND Manual
Table of Contents
Preface
Release 2012.01
1 General
1.1 Introduction
Characterization of BAND
Functionality
Analysis
Technical
Changed defaults in the 2010 release
2 Input
2.1 Introduction
Format of the Input file
Examples
Setting up an Input File
2.2 Structure of the input
General Input Features
Title, Comments and Ignore
Defining variables and functions
Units
Execution flow*
2.3 Geometry
Lattice vectors
Coordinates of atoms in the unit cell
Natural coordinates
Labels for points in k space
Selected atoms
2.4 Model Hamiltonian
Density Functional
XC functionals
Spin polarization
GGA+U
Relativistic Effects
Solvation
COSMO: Conductor like Screening Model
Static electric field
2.5 Precision and Performance
General accuracy parameter
Fine tuning integration in real space
Numerical integration in reciprocal space
Basis and fit set
Using the database: BasisDefaults
Manually specifying AtomTypes
Confinement of basis functions
Hard confinement
Soft confinement
Technical Settings*
Self-consistency
SCF key
Convergence key
DIIS key
DIRIS key*
Linear Scaling
Dependency
Screening
Fit Method
Orthogonal Fit
Direct (on the fly) calculation of basis and fit
Radial grid
Elliptic integrals
Fermi energy search
IO settings*
IO block size
File limit
Block size
2.6 Restarts
Restart key
Plots of the density, potential, and many more properties
Orbital plots
Grid
LDOS (STM)
Complete example scripts for visualisation
2.7 Structure and Reactivity
Nuclear energy gradients*
Lattice gradients*
Geometry optimization
GeoOpt key
Numerical frequencies (Hessian)
Transition state search
Partial Hessian and (pre)optimizations
Constrained optimization
Selected atoms
Phonons and thermodynamics
PhononConfig
2.8 Spectroscopic properties
Time-dependent DFT
Response key
Limitations
Time-dependent DFT for metals
Frequency dependent kernel
EELS
ESR
Electric Field Gradient (EFG)
NMR
2.9 Printed Output
Print key
Thresholds
More options
Debug key*
2.10 More Analysis
Charges
Bader Analysis (AIM)
Density of States
DOS
Gross populations
Overlap populations
Band structure
Band structure interpolation
Form factors
Fragments
Fragment key
2.11 Expert options*
Symmetry
Excited states
The programmer key
3 Recommendations, Problems, Questions
3.1 Recommendations
Performance for large unit cells
tails
reciprocal space
Madelung summations: especially in bulk systems
reduced basis set
Frozen core for 5d elements
Memory usage
3.2 Trouble Shooting
SCF does not converge
Geometry does not converge
Basis set dependency
Using confinement
Removing basis functions
Frozen core too large
Unstable fit
3.3 Various issues
Breaking the symmetry
Labels for the basis functions
Reference and Startup Atoms
Numerical Atoms, Basis functions, and Fit functions
4 References
Keywords
Index

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