Free trial
Toggle navigation
Products
Collaborations
Support
About us
Search
Keywords
Index
Search
General
Introduction
Characterization of BAND
Release 2016
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
The compact format (ADF-like)
In case of Regions and Types
Natural coordinates
Selected atoms
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
Relativistic Effects
Solvation
COSMO: Conductor like Screening Model and the Solvation-key
Additional keys for periodic systems
Static Electric Field
Nuclear model
Accuracy and Efficiency
Basis set
Automatic mode: BasisDefaults
Available standard basis sets
Manually specifying AtomTypes
Confinement of basis functions
Real Space 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
Obsolete Method - STO Fit
Self-consistency
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)
Numerical frequencies (Hessian)
Transition state search
Partial Hessian and (pre)optimizations
Constrained optimization
Selected atoms
Phonons and thermodynamics
Spectroscopic Properties
Time-dependent DFT
Response key
Limitations
References
Time-dependent DFT for metals
Frequency dependent kernel
EELS
ESR
Electric Field Gradient (EFG)
NMR
More Analysis
Charges
Bader Analysis (AIM)
Density of States
Gross populations
Overlap populations
Band structure
Band structure interpolation
Effective Mass
Properties at Nuclei
Form Factors
Fragments
Fragment key
Energy Decomposition Analysis Methods
Periodic Energy Decomposition Analysis (PEDA)
Periodic Energy Decomposition Analysis and natural orbitals of chemical valency (PEDA-NOCV)
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
Expert options
Symmetry
Excited States
The programmer key
Recommendations and Trouble Shooting
Recommendations
Model Hamiltonian
Relativistic model
XC functional
Technical Precision
Performance
Reduced precision
Memory usage
Reduced basis set
Frozen core for 5d elements
Trouble Shooting
SCF does not converge
Geometry does not converge
Negative frequencies phonon spectrum
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
Restarts
Example: Restart the SCF
Example: Properties on a grid
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: Time-dependent DFT calculations for bulk silicon
Example: Time-dependent DFT calculations for bulk helium
Example: Time-dependent DFT calculations for bulk diamond
Example: Time-dependent DFT calculations for hydrogen chain
Example: Time-dependent current DFT calculations for a metal
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
External programs and Libraries
References
Keywords
BAND
Documentation
/
BAND
/
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
H
|
K
|
L
|
M
|
N
|
O
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
Z
A
A-Tensor
Accuracy
Analysis
Anti-Ferro Magnetism
Atom Selection
B
Bader Analysis
Band Gap
Band Structure
Band Structure Interpolation
Becke Grid
Broken Symmetry
C
Charges
Collinear
Constrained Optimization
Conti-Nifosi-Tosi Parametrization
COOP
COSMO
D
Direct Method
DOS
E
EELS
Effective Mass
EFG
Electric Field
ELF
end input
Entropy
ESR
Exchange-Correlation Functionals
Excited States
F
Ferro Magnetism
Form Factors
Free Energy
Frequencies
G
G-Tensor
Geometry Optimization
GGA+U
Gradients
H
Hirshfeld Charges
HSE
HubbardU
K
K-Space
L
Lattice Gradients
LDOS
LIBXC
M
Magnetization
Mobility
Model Hamiltonian
Mulliken Analysis
N
NMR
Non-Collinear
NQCC
Nuclear model
Numerical Integration
O
OPWDOS
P
PDOS
PEDA
PEDA-NOCV
Phonons
Plotting Crystal Orbitals
Plotting Densities
Plotting NOCV Deformation Densities
Plotting NOCV Orbitals
Polarization Kernel
Properties at Nuclei
Q
Q-Tensor
Qian-Vignale Parametrization
QTAIMAC
R
Radial Grid
Range-Separated Hybrids
Recommendations
Relativistic Effects
Restarts
S
SCF Options
Selected Atoms
Solvation
Solvent Effects
Specific Heat
Spectroscopic Properties
Spin-orbit
SpinFlip
STM
Symmetry
T
TDDFT
Technical precision
Thermodynamics
Transition State Search
U
Unrestricted calculation
V
VDD Charges
Vignale-Kohn Kernel
Voronoi Grid
Z
ZORA