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General
Introduction
Characterization of BAND
Release 2017
Input and Output
Keywords
Format of the Input file
Setting up an Input File
General Input Features
Title, Comments and Ignore
Defining variables and functions
Execution flow
Printed Output
Thresholds
More options
Debug key
Geometry
Units
Lattice vectors
Coordinates of atoms in the unit cell
Fractional coordinates
Selected atoms
Atomic masses (AtomProps)
Ghost atoms
Geometry from file
Model Hamiltonians
Density Functional
XC functionals
LDA/GGA/metaGGA
Dispersion Correction
Model Potentials
Non-Collinear Approach
LibXC Library Integration
Range-separated hybrid functionals
Defaults and special cases
GGA+U
Spin polarization
OEP
Relativistic Effects
Solvation
COSMO: Conductor like Screening Model and the Solvation-key
Additional keys for periodic systems
Electric and Magnetic Static Fields
Nuclear model
Accuracy and Efficiency
Basis set
Automatic mode: BasisDefaults
Available standard basis sets
Manually specifying AtomTypes
Confinement of basis functions
Basis Set Superposition Error (BSSE)
Numerical Integration
Becke Grid
Radial grid
Elliptic integrals
Voronoi grid (deprecated)
Reciprocal Space Numerical Integration (KSpace)
Regular K-Space grid
Automatic mode
User-defined regular grid
Tetrahedron Method
Density fitting (Zlm Fit)
Zlm Fit
Obsolete Method - STO Fit
Self-consistency (SCF)
SCF key
Convergence key
DIIS key
DIRIS key
Hartree–Fock RI scheme
Technical Settings
Linear Scaling
Dependency
Screening
Direct (on the fly) calculation of basis and fit
Fermi energy search
Block size
Structure and Reactivity
Nuclear energy gradients
Lattice gradients
Geometry optimization (GeoOpt)
Convergence
Numerical frequencies (Hessian)
Transition state search
Partial Hessian and (pre-)optimizations
Constrained optimization
Selected atoms
Run Types (GeoOpt, TS, Frequencies and Phonons)
Properties
Phonons and thermodynamics
Time-Dependent Current DFT
Insulators, semiconductors and metals
Frequency dependent kernel
EELS
Input Options
NewResponse
OldResponse
ESR/EPR
Nuclear Quadrupole Interaction (EFG)
NMR
Effective Mass
Properties at Nuclei
X-Ray Form Factors
Electronic Transport (NEGF)
Transport with NEGF in a nutshell
Self consistency
Contour integral
Gate potential
Bias potential
Workflow
SGF Input options
NEGF Input options (no bias)
NEGF Input options (with bias)
NEGF Input options (alignment)
Troubleshooting
Miscellaneous remarks on BAND-NEGF
Store tight-binding Hamiltonian
Analysis
Density of States (DOS)
Gross populations
Overlap populations
Band structure
User-defined path in the Brillouin zone
Definition of the Fat Bands
Band Gap
Charges
Bader Analysis (AIM)
Fragments
Fragment key
Energy Decomposition Analysis
Periodic Energy Decomposition Analysis (PEDA)
Periodic Energy Decomposition Analysis and natural orbitals of chemical valency (PEDA-NOCV)
3D field visualization with BAND
Restarts
Restart key
Grid
Plots of the density, potential, and many more properties
Orbital plots
NOCV Orbital Plots
NOCV Deformation Density Plots
LDOS (STM)
Complete example scripts for visualization
Save
Expert options
Symmetry
Excited States
The programmer key
Recommendations and Troubleshooting
Recommendations
Model Hamiltonian
Relativistic model
XC functional
Technical Precision
Performance
Reduced precision
Memory usage
Reduced basis set
Frozen core for 5d elements
Troubleshooting
SCF does not converge
Geometry does not converge
Negative frequencies in phonon spectra
Basis set dependency
Using confinement
Removing basis functions
Frozen core too large
Various issues
Understanding the logfile
Breaking the symmetry
Labels for the basis functions
Reference and Startup Atoms
Numerical Atoms, Basis functions, and Fit functions
Examples
Introduction
Model Hamiltonians
Example: MetaGGA functionals
Example: Relativistic effects: Platinum slab
Example: Spin polarization: antiferromagnetic iron
Example: Graphene sheet with dispersion correction
Example: H on perovskite with the COSMO solvation model
Example: Applying a homogeneous electric field
Example: Finite nucleus
Example: Fixing the Band gap of NiO with GGA+U
Example: Fixing the band gap of ZnS with the TB-mBJ model potential
Precision and performance
Example: Convenient way to specify a basis set
Example: Tuning precision and performance
Example: Multiresolution
Example: BSSE correction
Restarts
Example: Restart the SCF
Example: Restart SCF for properties calculation
Example: Properties on a grid
NEGF
Example: Main NEGF flavors
Example: NEGF with bias
Structure and Reactivity
Example: NaCl: Bulk Crystal
Example: Atomic energies
Example: Hydrogen on Pt surface
Example: Calculating the atomic forces
Example: Optimizing the geometry
Example: Nuclear gradient with a MetaGGA functional
Example: Frequency run and transition state search
Time dependent DFT
Example: TD-CDFT for MoS2 Monolayer (NewResponse)
Example: TD-CDFT for bulk silicon (OldResponse)
Example: TD-CDFT for bulk helium (OldResponse)
Example: TD-CDFT for bulk diamond (OldResponse)
Example: TD-CDFT for hydrogen chain (OldResponse)
Example: TD-CDFT for a metal (OldResponse)
Spectroscopy
Example: Hyperfine A-tensor
Example: Zeeman g-tensor
Example: NMR
Example: EFG
Example: Phonons
Analysis
Example: CO absorption on a Cu slab: fragment option and densityplot
Example: CO absorption on a MgO slab: fragment option and PEDA
Fragment calculations
PEDA calculation
Example: CO absorption on a MgO slab: fragment option, PEDA and PEDANOCV
Fragment calculations
PEDANOCV calculation
Example: Cu_slab: 2-dim. Finite temperature and orbital plot
Example: Bader analysis
Example: Properties at nuclei
Example: Band structure plot
Example: Effective Mass (electron mobility)
Example: Generating an Excited State with and Electron Hole
List of Examples
Required Citations
General References
Feature References
Geometry optimization
TDDFT
Relativistic TDDFT
Vignale Kohn
NMR
ESR
NEGF
External programs and Libraries
References
Keywords
BAND
Documentation
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General
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Introduction
Characterization of BAND
Release 2017