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General
Introduction
Feature List
Model Hamiltonians
Structure and Reactivity
Spectroscopy and Properties
Charge transport
Analysis
What’s new in Band 2019
New features
Input
General remarks on input structure and parsing
Keys
Blocks
Units
Exploring the PES with AMS
Input Geometry
Single Point
Geometry Optimization
Transition State Search
Linear Transit and other PES Scan
Molecular Dynamics
Nuclear Gradients and Stress Tensor
Model Hamiltonians
Density Functional (XC)
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
OEP
DFT-1/2
Relativistic Effects and Spin
Spin polarization
Relativistic Effects
Solvation
COSMO: Conductor like Screening Model and the Solvation-key
Additional keys for periodic systems
SM12: Solvation Model 12
Input
Electric and Magnetic Fields
Electric Field
Magnetic Field
Atoim-wise fuzzy potential
Nuclear Model
Accuracy and Efficiency
Basis set
Basis input block
Which basis set should I use?
Available Basis Sets
More Basis input options
Confinement of basis functions
Manually specifying AtomTypes (expert option)
Basis Set Superposition Error (BSSE)
K-Space
KSpace input block
Regular K-Space grid
Symmetric K-Space grid (tetrahedron method)
Recommendations for k-space
Numerical Integration
Becke Grid
Radial grid of NAOs
Voronoi grid (deprecated)
Density Fitting
Zlm Fit
Expert options
STO Fit (Deprecated)
Hartree–Fock RI
Self Consistent Field (SCF)
SCF block
Convergence
DIIS
Multi secant
DIRIS
More Technical Settings
Linear Scaling
Dependency
Screening
Direct (on the fly) calculation of basis and fit
Fermi energy search
Block size
Spectroscopy and Properties
Frequencies and Phonons
Elastic Tensor
Optical Properties: 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
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
Default Atomic Charge Analysis
Bader Analysis (AIM)
Fragments
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
Electronic Transport (NEGF)
Transport with NEGF in a nutshell
Self consistency
Contour integral
Gate potential
Bias potential
Workflow
Input options
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
Expert Options
Restarts
Restart key
Grid
Plots of the density, potential, and many more properties
Orbital plots
Induced Density Plots of Response Calculations
NOCV Orbital Plots
NOCV Deformation Density Plots
LDOS (STM)
Save
Symmetry
Symmetry breaking for SCF
Advanced Occupation Options
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 and Basis functions
Warnings
Warnings specific to periodic codes (BAND, DFTB)
Examples
Introduction
Model Hamiltonians
Example: Spin polarization: antiferromagnetic iron
Example: Applying a Magnetic Field
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
Example: DFT-1/2 method for Silicon
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
Example: NEGF using the non-self consistent method
Structure and Reactivity
Example: NaCl: Bulk Crystal
Example: Transition-State search using initial Hessian
Example: Atomic energies
Example: Calculating the atomic forces
Example: Optimizing the geometry
Time dependent DFT
Example: TD-CDFT for MoS2 Monolayer (NewResponse)
Example: TD-CDFT for Copper (NewResponse)
Example: TDCDFT: Plot induced density (NewResponse)
Example: TD-CDFT for bulk diamond (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: Grid key for plotting results
Example: H2 on [PtCl4]2-: charged molecules and PEDA
Example: CO absorption on a MgO slab: fragment option and PEDA
Example: CO absorption on a MgO slab: fragment option, PEDA and PEDANOCV
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
Links to manual entries
Summary of all keywords
BAND
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BAND
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General
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What’s new in Band 2019
What’s new in Band 2019
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New features
¶
DFT-1/2
method for band gap prediction
SM12
solvation method (single point)