Keywords

Summary of all keywords

AIMCriticalPoints
Type:Block
Description:Compute the critical points of the density (Atoms In Molecules). The algorithm starts from a regular mesh of points, and from each of these it walks towards its corresponding critical point.
Enabled
Type:Bool
Default value:No
GUI name:: Critical points and bond paths
Description:Compute the critical points of the density (Atoms In Molecules). The algorithm starts from a regular mesh of points, and from each of these it walks towards its corresponding critical point.
EqvPointsTol
Type:Float
Default value:0.27
Unit:Bohr
Description:If the distance between two critical points is smaller than this value, the two critical points are considered to be the same point.
GridPadding
Type:Float
Default value:0.7
Unit:Bohr
Description:How much extra space is added to the starting guess domain in the search for the critical points
GridSpacing
Type:Float
Default value:0.5
Unit:Bohr
Description:The distance between the initial trial points.
Allow
Type:String
Recurring:True
Description:Debugging feature to let the program continue even when intermediate results seem to be wrong or very inaccurate
ATensor
Type:Block
Description:Hyperfine A-tensor.
Enabled
Type:Bool
Default value:No
GUI name::A-tensor
Description:Compute the hyperfine A-tensor. Note: Unrestricted calculation is required.
AtomType
Type:Block
Recurring:True
Description:Explicit basis set definition for given atom type.
AutomaticGaussians
Type:Non-standard block
Description:Definition of the automatic gaussians
BasisFunctions
Type:Non-standard block
Description:Definition of the extra Slater-type orbitals
Dirac
Type:Non-standard block
Description:Specification of the numerical (‘Herman-Skillman’) free atom, which defines the initial guess for the SCF density, and which also (optionally) supplies Numerical Atomic Orbitals (NOs) as basis functions
FitFunctions
Type:Non-standard block
Description:Slater-type fit functions. Obsolete feature.
BandStructure
Type:Block
Description:Options for the calculation of the band structure.
Automatic
Type:Bool
Default value:Yes
GUI name:Automatic generate path
Description:If True, BAND will automatically generate the standard path through the Brillouin zone. If False BAND will use the user-defined path in BZPath.
DeltaK
Type:Float
Default value:0.1
Unit:1/Bohr
GUI name:Interpolation delta-K
Description:Step (in reciprocal space) for band structure interpolation. Using a smaller number (e.g. 0.03) will result in smoother band curves at the cost of an increased computation time.
Enabled
Type:Bool
Default value:No
GUI name:Calculate band structure
Description:If True, Band will calculate the band structure and save it to file for visualization.
EnergyAboveFermi
Type:Float
Default value:0.75
Unit:Hartree
GUI name:Energy above Fermi level
Description:Bands with minimum energy larger then FermiEnergy + EnergyAboveFermi are not saved to file. Increasing the value of EnergyAboveFermi will result in more unoccupied bands to be saved to file for visualization.
EnergyBelowFermi
Type:Float
Default value:10.0
Unit:Hartree
GUI name:Energy below Fermi level
Description:Bands with maximum energy smaller then FermiEnergy - EnergyBelowFermi are not saved to file. Increasing the value of EnergyBelowFermi will result in more occupied core bands to be saved to file for visualization. Note: EnergyBelowFermi should be a positive number!
FatBands
Type:Bool
Default value:Yes
GUI name:Calculate fatbands
Description:If True, BAND will compute the fat bands (only if BandStructure%Enabled is True). The Fat Bands are the periodic equivalent of the Mulliken population analysis.
UseSymmetry
Type:Bool
Default value:Yes
GUI name:Use symmetry
Description:If True, only the irreducible wedge of the Wigner-Seitz cell is sampled. If False, the whole (inversion-unique) Wigner-Seitz cell is sampled. Note: The Symmetry key does not influence the symmetry of the band structure sampling.
Basis
Type:Block
Description:Definition of the basis set
Core
Type:Multiple Choice
Default value:Large
Options:[None, Small, Medium, Large]
Description:Select the size of the frozen core you want to use. Small, Medium, and Large will be interpreted within the basis sets available (of the selected quality), and might refer to the same core in some cases.
Folder
Type:String
Description:Path to a folder containing the basis set files. This can be used for special use-defined basis sets. Cannot be used in combination with ‘Type’
PerAtomType
Type:Block
Recurring:True
Description:Defines the basis set for all atoms of a particular type.
Core
Type:Multiple Choice
Options:[None, Small, Medium, Large]
Description:Size of the frozen core.
File
Type:String
Description:The path to the basis set file. The path can be absolute or relative to $AMSRESOURCES/Band. Specifying the path to the basis file explicitly overrides the automatic basis file selection via the Type and Core subkeys.
Symbol
Type:String
Description:The symbol for which to define the basis set.
Type
Type:Multiple Choice
Options:[SZ, DZ, DZP, TZP, TZ2P, QZ4P]
Description:The basis sets to be used.
PerRegion
Type:Block
Recurring:True
Description:Defines the basis set for all atoms in a region. If specified, this overwrites the values set with the Basis%Type and Basis%PerAtomType keywords for atoms in that region. Note that if this keyword is used multiple times, the chosen regions may not overlap.
Core
Type:Multiple Choice
Default value:Large
Options:[None, Small, Medium, Large]
Description:Size of the frozen core.
Region
Type:String
Description:The identifier of the region for which to define the basis set. Note that this may also be a region expression, e.g. ‘myregion+myotherregion’ (the union of two regions).
Type
Type:Multiple Choice
Default value:DZ
Options:[SZ, DZ, DZP, TZP, TZ2P, QZ4P]
Description:The basis sets to be used.
Type
Type:Multiple Choice
Default value:DZ
Options:[SZ, DZ, DZP, TZP, TZ2P, QZ4P]
GUI name:Basis set
Description:Select the basis set to use. SZ : Single Z DZ : Double Z DZP : Double Z, 1 polarization function TZP : Triple Z, 1 polarization function TZ2P : Triple Z, 2 polarization functions QZ4P : Quadruple Z, 4 polarization function The basis set chosen will apply to all atoms in your structure. If a matching basis is not found a better type might be used.
BeckeGrid
Type:Block
Description:Options for the numerical integration grid, which is a refined version of the fuzzy cells integration scheme developed by Becke.
Quality
Type:Multiple Choice
Default value:Auto
Options:[Auto, Basic, Normal, Good, VeryGood, Excellent]
Description:Quality of the integration grid. For a description of the various qualities and the associated numerical accuracy see reference. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.
QualityPerRegion
Type:Block
Recurring:True
Description:Sets the grid quality for all atoms in a region. If specified, this overwrites the globally set quality.
Quality
Type:Multiple Choice
Options:[Basic, Normal, Good, VeryGood, Excellent]
Description:The region’s integration grid quality.
Region
Type:String
Description:The identifier of the region for which to set the quality.
RadialGridBoost
Type:Float
Default value:1.0
Description:The number of radial grid points will be boosted by this factor. Some XC functionals require very accurate radial integration grids, so BAND will automatically boost the radial grid by a factor 3 for the following numerically sensitive functionals: LibXC M05, LibXC M05-2X, LibXC M06-2X, LibXC M06-HF, LibXC M06-L, LibXC M08-HX, LibXC M08-SO, LibXC M11-L, LibXC MS0, LibXC MS1, LibXC MS2, LibXC MS2H, LibXC MVS, LibXC MVSH, LibXC N12, LibXC N12-SX, LibXC SOGGA11, LibXC SOGGA11-X, LibXC TH1, LibXC TH2, LibXC WB97, LibXC WB97X, MetaGGA M06L, MetaHybrid M06-2X, MetaHybrid M06-HF, MetaGGA MVS.
BerryPhase
Type:Bool
Default value:No
Description:Boolean that determines whether the dipole as determined through the Berry phase approach should be calculated.
BField
Type:Block
Description:The effect of a magnetic filed can be approximated by the following potential: mu * sigma_i * B, where mu is the Bohr magneton, sigma_i are the Pauli matrices and B is the magnetic field
Bx
Type:Float
Default value:0.0
Unit:Tesla
Description:Value of the x component of the BField
By
Type:Float
Default value:0.0
Unit:Tesla
Description:Value of the y component of the BField
Bz
Type:Float
Default value:0.0
Unit:Tesla
Description:Value of the z component of the BField
Dipole
Type:Bool
Default value:No
GUI name:Bfield is: Atomic dipole
Description:Use an atomic dipole as magnetic field instead of a uniform magnetic field.
DipoleAtom
Type:Integer
Default value:1
GUI name:on atom number
Description:Atom on which the magnetic dipole should be centered (if using the dipole option)
Method
Type:Multiple Choice
Default value:NR_SDOTB
Options:[NR_SDOTB, NR_LDOTB, NR_SDOTB_LDOTB]
Description:There are two terms coupling to an external magnetic field. One is the intrinsic spin of the electron, called S-dot-B, the other one is the orbital momentum call L-dot-B. The L.B is implemented non-relativistically, using GIAOs in the case of a homogeneous magnetic field (not for the dipole case).
Unit
Type:Multiple Choice
Default value:tesla
Options:[tesla, a.u.]
Description:Unit of magnetic filed. The a.u. is the SI version of a.u.
BZPath
Type:Block
Description:Definition of the user-defined path in the Brillouin zone for band structure plotting.
path
Type:Non-standard block
Recurring:True
Description:Definition of the k-points in a path. The vertices of your path should be defined in fractional coordinates (wrt the reciprocal lattice vectors)
Comment
Type:Non-standard block
Description:The content of this block will be copied to the output header as a comment to the calculation.
Convergence
Type:Block
Description:Options and parameters related to the convergence behavior of the SCF procedure.
Criterion
Type:Float
Description:Criterion for termination of the SCF procedure. The default depends on the NumericalQuality and on the number of atoms in the system. Can be used for EngineAutomations
CriterionFactor
Type:Float
Default value:1.0
Description:Multiply Criterion (which depends on system and quality) with this factor. Can be used for EngineAutomations
Degenerate
Type:String
Default value:default
Description:Smooths (slightly) occupation numbers around the Fermi level, so as to insure that nearly-degenerate states get (nearly-) identical occupations. Be aware: In case of problematic SCF convergence the program will turn this key on automatically, unless the key ‘Nodegenerate’ is set in input. The smoothing depends on the argument to this key, which can be considered a ‘degeneration width’. When the argument reads default, the program will use the value 1e-4 a.u. for the energy width.
ElectronicTemperature
Type:Float
Default value:0.0
Unit:Hartree
Description:(KT) Specify this key for a gradient independent electronic temperature
InitialDensity
Type:Multiple Choice
Default value:rho
Options:[rho, psi]
Description:The SCF is started with a guess of the density. There are the following choices RHO: the sum of atomic density. PSI: construct an initial eigensystem by occupying the atomic orbitals. The guessed eigensystem is orthonormalized, and from this the density is calculated/
LessDegenerate
Type:Bool
Default value:No
Description:If smoothing of occupations over nearly degenerate orbitals is applied (see Degenerate key), then, if this key is set in the input file, the program will limit the smoothing energy range to 1e-4 a.u. as soon as the SCF has converged ‘halfway’, i.e. when the SCF error has decreased to the square root of its convergence criterion.
NoDegenerate
Type:Bool
Default value:No
Description:This key prevents any internal automatic setting of the key DEGENERATE.
NumBoltz
Type:Integer
Default value:10
Description:The electronic temperature is done with a Riemann Stieltjes numerical integration, between zero and one occupation. This defines the number of points to be used.
SpinFlip
Type:Integer List
GUI name:Flip spin for atoms
Description:List here the atoms for which you want the initial spin polarization to be flipped. This way you can distinguish between ferromagnetic and anti ferromagnetic states. Currently, it is not allowed to give symmetry equivalent atoms a different spin orientation. To achieve that you have to break the symmetry.
startwithmaxspin
Type:Bool
Default value:Yes
Description:To break the initial perfect symmetry of up and down densities there are two strategies. One is to occupy the numerical orbitals in a maximum spin configuration. The alternative is to add a constant to the potential. See also Vsplit key.
CPVector
Type:Integer
Default value:128
GUI name:Vectorlength (blocksize)
Description:The code is vectorized and this key can be used to set the vector length
DensityPlot
Type:Non-standard block
Description:Plots of the density. Goes together with the Restart%DensityPlot and Grid keys.
Dependency
Type:Block
Description:Criteria for linear dependency of the basis and fit set
Basis
Type:Float
Default value:1e-08
GUI name:Dependency criterion
Description:Criteria for linear dependency of the basis: smallest eigenvalue of the overlap matrix of normalized Bloch functions.
Core
Type:Float
Default value:0.98
Description:The program verifies that the frozen core approximation is reasonable, by checking the smallest value of the overlap matrix of the core (Bloch) orbitals against this criterion.
CoreValence
Type:Float
Default value:1e-05
Description:Criterion for dependency of the core functions on the valence basis. The maximum overlap between any two normalized functions in the two respective function spaces should not exceed 1.0-corevalence
Fit
Type:Float
Default value:5e-06
Description:Criterion for dependency of the total set of fit functions. The value monitored is the smallest eigenvalue of the overlap matrix of normalized Bloch sums of symmetrized fit functions.
DIIS
Type:Block
Description:Parameters for the DIIS procedure to obtain the SCF solution
Adaptable
Type:Bool
Default value:Yes
Description:Change automatically the value of dimix during the SCF.
CHuge
Type:Float
Default value:20.0
GUI name:No DIIS (but damping) when coefs >
Description:When the largest coefficient in the DIIS expansion exceeds this value, damping is applied
CLarge
Type:Float
Default value:20.0
GUI name:Reduce DIIS space when coefs >
Description:When the largest DIIS coefficient exceeds this value, the oldest DIIS vector is removed and the procedure re-applied
Condition
Type:Float
Default value:1000000.0
Description:The condition number of the DIIS matrix, the largest eigenvalue divided by the smallest, must not exceed this value. If this value is exceeded, this vector will be removed.
DiMix
Type:Float
Default value:0.2
GUI name:Bias DIIS towards latest vector with
Description:Mixing parameter for the DIIS procedure
DiMixMax
Type:Float
Default value:-1.0
Description:For adaptive diis: A negative value means automatic, see DiMixatnvctrx. If positive it is an absolute upper bound for (adaptive) dimix
DiMixMin
Type:Float
Default value:0.01
Description:An absolute lower bound for adaptive dimix.
NCycleDamp
Type:Integer
Default value:1
GUI name:Do not start DIIS before cycle
Description:Number of initial iterations where damping is applied, before any DIIS is considered
NVctrx
Type:Integer
Default value:20
GUI name:Size of DIIS space
Description:Maximum number of DIIS expansion vectors
Variant
Type:Multiple Choice
Default value:DIIS
Options:[DIIS, LISTi, LISTb, LISTd]
Description:Which variant to use. In case of problematic SCF convergence, first try MultiSecant, and if that does not work the LISTi is the advised method. Note: LIST is computationally more expensive per SCF iteration than DIIS.
DOS
Type:Block
Description:Density-Of-States (DOS) options
CalcPopulationAnalysis
Type:Bool
Default value:Yes
GUI name:Calculate DOS
Description:Whether or not to calculate the population analysis. If the DOS%Enabled is true, this will also be true. Population analysis can become very expensive when there are many symmetry operators, such as in a super cell.
DeltaE
Type:Float
Default value:0.005
Unit:Hartree
Description:Energy step for the DOS grid. Using a smaller value (e.g. half the default value) will result in a finer sampling of the DOS.
Enabled
Type:Bool
Default value:No
GUI name:Calculate DOS
Description:Whether or not to calculate the density of states.
Energies
Type:Integer
Description:Number of equidistant energy-values for the DOS grid. This keyword supersedes the ‘DeltaE’ keyword.
File
Type:String
Description:Write the DOS (plain text format) to the specified file instead of writing it to the standard output.
IntegrateDeltaE
Type:Bool
Default value:Yes
Description:This subkey handles which algorithm is used to calculate the data-points in the plotted DOS. If true, the data-points represent an integral over the states in an energy interval. Here, the energy interval depends on the number of Energies and the user-defined upper and lower energy for the calculation of the DOS. The result has as unit [number of states / (energy interval * unit cell)]. If false, the data-points do represent the number of states for a specific energy and the resulting plot is equal to the DOS per unit cell (unit: [1/energy]). Since the resulting plot can be a wild function and one might miss features of the DOS due to the step length between the energies, the default is set to the integration algorithm.
Max
Type:Float
Unit:Hartree
Description:User defined upper bound energy (with respect to the Fermi energy)
Min
Type:Float
Unit:Hartree
Description:User defined lower bound energy (with respect to the Fermi energy)
StoreCoopPerBasPair
Type:Bool
Default value:No
GUI name:Calculate: COOP
Description:Calculate the COOP (crystal orbital overlap population).
DosBas
Type:Non-standard block
Description:Used to specify the fragment basis for the DOS.
DumpBasisOnly
Type:Bool
Default value:No
Description:Dump basis and fit set files use for each atom.
EffectiveMass
Type:Block
Description:In a semi-conductor, the mobility of electrons and holes is related to the curvature of the bands at the top of the valence band and the bottom of the conduction band. With the effective mass option, this curvature is obtained by numerical differentiation. The estimation is done with the specified step size, and twice the specified step size, and both results are printed to give a hint on the accuracy. The easiest way to use this key is to enabled it without specifying any extra options.
Enabled
Type:Bool
Default value:No
GUI name:Effective mass
Description:Compute the EffectiveMass.
KPointCoord
Type:Float List
Unit:1/Bohr
Recurring:True
GUI name:At K-point
Description:Coordinate of the k-points for which you would like to compute the effective mass.
NumAbove
Type:Integer
Default value:1
GUI name:Include N bands above
Description:Number of bands to take into account above the Fermi level.
NumBelow
Type:Integer
Default value:1
GUI name:Include N bands below
Description:Number of bands to take into account below the Fermi level.
StepSize
Type:Float
Default value:0.001
Description:Size of the step taken in reciprocal space to perform the numerical differentiation
EFG
Type:Block
Description:The electronic charge density causes an electric field, and the gradient of this field couples with the nuclear quadrupole moment, that some (non-spherical) nuclei have and can be measured by several spectroscopic techniques. The EFG tensor is the second derivative of the Coulomb potential at the nuclei. For each atom it is a 3x3 symmetric and traceless matrix. Diagonalization of this matrix gives three eigenvalues, which are usually ordered by their decreasing absolute size and denoted as V_{xx}, V_{yy}, V_{zz}. The result is summarized by the largest eigenvalue and the asymmetry parameter.
Enabled
Type:Bool
Default value:No
GUI name:EFG (electric field gradient): Calculate
Description:Compute the EFG tensor (for nuclear quadrupole interaction).
EigThreshold
Type:Float
Default value:0.01
Description:Threshold for printing the eigenvectors coefficients (Print Eigens)
ElectronHole
Type:Block
Description:Allows one to specify an occupied band which shall be depopulated, where the electrons are then moved to the Fermi level. For a spin-restricted calculation 2 electrons are shifted and for a spin-unrestricted calculation only one electron is shifted.
BandIndex
Type:Integer
Description:Which occupied band shall be depopulated.
SpinIndex
Type:Integer
Description:Defines the spin of the shifted electron (1 or 2).
EmbeddingPotential
Type:Block
Description:An external potential can be read in and will be added to the effective Kohn-Sham potential. It has to be on the becke grid
Filename
Type:String
Default value:
Description:Name of the file containing the embedding potential.
PotentialName
Type:String
Default value:
Description:Name of variable containing the potential.
EnforcedSpinPolarization
Type:Float
GUI name:Spin polarization
Description:Enforce a specific spin-polarization instead of occupying according to the aufbau principle. The spin-polarization is the difference between the number of alpha and beta electron. Thus, a value of 1 means that there is one more alpha electron than beta electrons. The number may be anything, including zero, which may be of interest when searching for a spin-flipped pair, that may otherwise end up in the (more stable) parallel solution.
ESR
Type:Block
Description:Zeeman g-tensor. The Zeeman g-tensor is implemented using two-component approach of Van Lenthe and co-workers in which the g-tensor is computed from a pair of spinors related to each other by time-reversal symmetry. Note: the following options are necessary for ESR: ‘Relativistic zora spin’ and ‘Kspace 1’
Enabled
Type:Bool
Default value:No
GUI name:ESR: g-tensor
Description:Compute Zeeman g-tensor. The Zeeman g-tensor is implemented using two-component approach of Van Lenthe and co-workers in which the g-tensor is computed from a pair of spinors related to each other by time-reversal symmetry. Note: the following options are necessary for ESR: ‘Relativistic zora spin’ and ‘Kspace 1’
Fermi
Type:Block
Description:Technical parameter used in determining the Fermi energy, which is carried out at each cycle of the SCF procedure.
Delta
Type:Float
Default value:0.0001
Description:Convergence criterion: upper and lower bounds for the Fermi energy and the corresponding integrated charge volumes must be equal within delta.
Eps
Type:Float
Default value:1e-10
Description:After convergence of the Fermi energy search procedure, a final estimate is defined by interpolation and the corresponding integrated charge volume is tested. It should be exact, to machine precision. Tested is that it deviates not more than eps.
MaxTry
Type:Integer
Default value:15
Description:Maximum number of attempts to locate the Fermi energy. The procedure is iterative in nature, narrowing the energy band in which the Fermi energy must lie, between an upper and a lower bound. If the procedure has not converged sufficiently within MaxTry iterations, the program takes a reasonable value and constructs the charge density by interpolation between the functions corresponding to the last used upper and lower bounds for the Fermi energy.
FormFactors
Type:Integer
Default value:2
Description:Number of stars of K-vectors for which the form factors are computed
Fragment
Type:Block
Recurring:True
Description:Defines a fragment. You can define several fragments for a calculation.
AtomMapping
Type:Non-standard block
Description:Format ‘indexFragAt indexCurrentAt’. One has to associate the atoms of the fragment to the atoms of the current calculation. So, for each atom of the fragment the indexFragAt has to be associated uniquely to the indexCurrentAt for the current calculation.
Filename
Type:String
Description:Filename of the fragment. Absolute path or path relative to the executing directory.
Labels
Type:Non-standard block
Description:This gives the possibility to introduce labels for the fragment orbitals. See examples.
FuzzyPotential
Type:Non-standard block
Description:Atomic (fuzzy cell) based, external, electric potential. See example.
Grid
Type:Block
Description:Options for the regular grid used for plotting (e.g. density plot). Used ICW the restart option.
ExtendX
Type:Float
Default value:0.0
Unit:Bohr
Description:Extend the default regular grid along the x-direction by the specified amount: [x_min, x_max] => [x_min - ExtendX/2, x_max + ExtendX/2].
ExtendY
Type:Float
Default value:0.0
Unit:Bohr
Description:Extend the default regular grid along the y-direction by the specified amount: [y_min, y_max] => [y_min - ExtendY/2, y_max + ExtendY/2].
ExtendZ
Type:Float
Default value:0.0
Unit:Bohr
Description:Extend the default regular grid along the z-direction by the specified amount: [z_min, z_max] => [z_min - ExtendZ/2, z_max + ExtendZ/2].
FileName
Type:String
Default value:
Description:Read in the grid from a file. The file format of the grid is: three numbers per line (defining the x, y and z coordinates of the points).
Type
Type:Multiple Choice
Default value:coarse
Options:[coarse, medium, fine]
Description:The default regular grids.
UserDefined
Type:Non-standard block
Description:Once can define the regular grid specification in this block. See example.
GridBasedAIM
Type:Block
Description:Invoke the ultra fast grid based Bader analysis.
Enabled
Type:Bool
Default value:No
GUI name:Bader (AIM): Atomic properties
Description:Invoke the ultra fast grid based Bader analysis.
Iterations
Type:Integer
Default value:40
Description:The maximum number of steps that may be taken to find the nuclear attractor for a grid point.
SmallDensity
Type:Float
Default value:1e-06
Description:Value below which the density is ignored. This should not be chosen too small because it may lead to unassignable grid points.
UseStartDensity
Type:Bool
Default value:No
Description:Whether the analysis is performed on the startup density (True) or on the final density (False).
GrossPopulations
Type:Non-standard block
Description:Partial DOS (pDOS) are generated for the gross populations listed under this key. See example.
HubbardU
Type:Block
Description:Options for Hubbard-corrected DFT calculations.
Enabled
Type:Bool
Default value:No
Description:Whether or not to apply the Hubbard Hamiltonian
LValue
Type:String
Default value:
Description:For each atom type specify the l value (0 - s orbitals, 1 - p orbitals, 2 - d orbitals). A negative value is interpreted as no l-value.
PrintOccupations
Type:Bool
Default value:Yes
Description:Whether or not to print the occupations during the SCF.
UValue
Type:String
Default value:
Description:For each atom type specify the U value (in atomic units). A value of 0.0 is interpreted as no U.
Integration
Type:Block
Description:Options for the Voronoi numerical integration scheme. Deprecated. Use BeckeGrid instead.
AccInt
Type:Float
Default value:3.5
Description:General parameter controlling the accuracy of the Voronoi integration grid. A value of 3 would be basic quality and a value of 7 would be good quality.
IntegrationMethod
Type:Multiple Choice
Default value:Becke
Options:[Becke, Voronoi]
Description:Choose the real-space numerical integration method. Note: the Voronoi integration scheme is deprecated.
KGrpX
Type:Integer
Default value:5
GUI name:Number of K-points at once
Description:Absolute upper bound on the number of k-points processed together. This only affects the computational performance.
KSpace
Type:Block
Description:Options for the k-space integration (i.e. the grid used to sample the Brillouin zone)
Quality
Type:Multiple Choice
Default value:Auto
Options:[Auto, GammaOnly, Basic, Normal, Good, VeryGood, Excellent]
GUI name:K-space
Description:Select the quality of the K-space grid used to sample the Brillouin Zone. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used. If ‘GammaOnly’, only one point (the gamma point) will be used. The actual number of K points generated depends on this option and on the size of the unit cell. The larger the real space cell, the fewer K points will be generated. The CPU-time and accuracy strongly depend on this option.
Regular
Type:Block
Description:Options for the regular k-space integration grid.
NumberOfPoints
Type:Integer List
Description:Use a regular grid with the specified number of k-points along each reciprocal lattice vector. For 1D periodic systems you should specify only one number, for 2D systems two numbers, and for 3D systems three numbers.
Symmetric
Type:Block
Description:Options for the symmetric k-space integration grid.
KInteg
Type:Integer
GUI name:Accuracy
Description:Specify the accuracy for the Symmetric method. 1: absolutely minimal (only the G-point is used) 2: linear tetrahedron method, coarsest spacing 3: quadratic tetrahedron method, coarsest spacing 4,6,… (even): linear tetrahedron method 5,7…. (odd): quadratic method The tetrahedron method is usually by far inferior.
Type
Type:Multiple Choice
Default value:Regular
Options:[Regular, Symmetric]
GUI name:K-space grid type
Description:The type of k-space integration grid used to sample the Brillouin zone (BZ) used. ‘Regular’: simple regular grid. ‘Symmetric’: symmetric grid for the irreducible wedge of the first BZ (useful when high-symmetry points in the BZ are needed to capture the correct physics of the system, graphene being a notable example).
LDOS
Type:Block
Description:Local Density-Of-States information. This can be used to generate STM images in the Tersoff-Hamann approximation (see https://doi.org/10.1103/PhysRevB.31.805)
DeltaNeg
Type:Float
Default value:0.0001
Unit:Hartree
Description:Lower bound energy (Shift-DeltaNeg)
DeltaPos
Type:Float
Default value:0.0001
Unit:Hartree
Description:Upper bound energy (Shift+DeltaPos)
Shift
Type:Float
Default value:0.0
Unit:Hartree
Description:The energy bias with respect to the Fermi level.
MolecularNMR
Type:Block
Description:Options for the calculations of the NMR shielding tensor for molecules, excluding periodic systems. Implements the Schreckenbach method like ADF.
Enabled
Type:Bool
Default value:No
Description:Compute NMR shielding.
MultiSecantConfig
Type:Block
Description:Parameters for the Multi-secant SCF convergence method.
CMax
Type:Float
Default value:20.0
GUI name:Max coeff
Description:Maximum coefficient allowed in expansion
InitialSigmaN
Type:Float
Default value:0.1
GUI name:Initial
Description:This is a lot like a mix factor: bigger means bolder
MaxSigmaN
Type:Float
Default value:0.3
GUI name:Max
Description:Upper bound for the SigmaN parameter
MaxVectors
Type:Integer
Default value:20
GUI name:Number of cycles to use
Description:Maximum number of previous cycles to be used
MinSigmaN
Type:Float
Default value:0.01
GUI name:Min
Description:Lower bound for the SigmaN parameter
NEGF
Type:Block
Description:Options for the NEGF (non-equilibrium green function) transport calculation.
AlignChargeTol
Type:Float
Default value:0.1
Description:In an alignment run you want to get the number of electrons in the center right. This number specifies the criterion for that.
AlignmentFile
Type:String
Default value:
Description:Band result file (.rkf) corresponding to the alignment calculation.
Alpha
Type:Float
Default value:1e-05
Description:A charge error needs to be translated in a potential shift. DeltaV = alpha * DeltaQ
ApplyShift1
Type:Bool
Default value:Yes
Description:Apply the main shift, obtained from comparing matrix elements in the leads with those from the tight-binding run. Strongly recommended.
ApplyShift2
Type:Bool
Default value:Yes
Description:Apply the smaller alignment shift. This requires an extra alignment run. Usually this shift is smaller.
AutoContour
Type:Bool
Default value:Yes
Description:Use automatic contour integral.
BiasPotential
Type:Float
Default value:0.0
Description:Apply a bias potential (atomic units). Can be negative. One has to specify the ramp potential with the FuzzyPotential key. This is mostly conveniently done with the GUI.
BoundOccupationMethod
Type:Integer
Default value:1
Description:See text. Only relevant with NonEqDensityMethod equal 2 or 3.
CDIIS
Type:Bool
Default value:No
Description:Make the normal DIIS procedure aware of the align charge error
CheckOverlapTol
Type:Float
Default value:0.01
Description:BAND checks how well the TB overlap matrix S(R=0) represents the overlap matrix in the lead region. Elements corresponding to the outer layer are neglected, because when using a frozen core they have bigger errors.
ContourQuality
Type:Multiple Choice
Default value:good
Options:[basic, normal, good, verygood]
Description:The density matrix is calculated numerically via a contour integral. Changing the quality influences the number of points. This influences a lot the performance.
DEContourInt
Type:Float
Default value:-1.0
Description:The energy interval for the contour grid. Defaults depends on the contour quality
DERealAxisInt
Type:Float
Default value:-1.0
Description:The energy interval for the real axis grid. Defaults depends on the contour quality.
DeltaPhi0
Type:Float
Default value:0.0
Description:Undocumented.
DeltaPhi1
Type:Float
Default value:0.0
Description:Undocumented.
DoAlignment
Type:Bool
Default value:No
Description:Set this to True if you want to do an align run. Between the leads there should be lead material. The GUI can be of help here.
EMax
Type:Float
Default value:5.0
Unit:eV
Description:The maximum energy for the transmission grid (with respect to the Fermi level of the lead)
EMin
Type:Float
Default value:-5.0
Unit:eV
Description:The minimum energy for the transmission grid (with respect to the Fermi level of the lead)
Eta
Type:Float
Default value:1e-05
Description:Small value used for the contour integral: stay at least this much above the real axis. This value is also used for the evaluation of the Transmission and dos.
IgnoreOuterLayer
Type:Bool
Default value:Yes
Description:Whether or not to ignore the outer layer.
KT
Type:Float
Default value:0.001
Description:k-Boltzman times temperature.
LeadFile
Type:String
Default value:
Description:File containing the tight binding representation of the lead.
NE
Type:Integer
Default value:100
Description:The number of energies for the transmission energy grid.
NonEqDensityMethod
Type:Integer
Default value:1
Description:See text.
SGFFile
Type:String
Default value:
Description:The result from the SGF program. Contains the Fermi energy of the lead.
YContourInt
Type:Float
Default value:0.3
Description:The density is calculated via a contour integral. This value specifies how far above the real axis the (horizontal part of the) contour runs. The value is rounded in such a way that it goes exactly halfway between two Fermi poles. There is a trade off: making it bigger makes the integrand more smooth, but the number of enclosed poles increases. For low temperatures it makes sense to lower this value, and use a smaller deContourInt.
YRealaxisInt
Type:Float
Default value:1e-05
Description:The non-Equilibrium density is calculated near the real axis.
NewResponse
Type:Block
Description:The TD-CDFT calculation to obtain the dielectric function is computed when this block is present in the input. Several important settings can be defined here.
ActiveESpace
Type:Float
Default value:5.0
Unit:eV
GUI name:Active energy space
Description:Modifies the energy threshold (DeltaE^{max}_{thresh} = omega_{high} + ActiveESpace) for which single orbital transitions (DeltaEpsilon_{ia} = Epsilon_{a}^{virtual} - Epsilon_{i}^{occupied}) are taken into account.
ActiveXYZ
Type:String
Default value:t
Description:Expects a string consisting of three letters of either ‘T’ (for true) or ‘F’ (for false) where the first is for the X-, the second for the Y- and the third for the Z-component of the response properties. If true, then the response properties for this component will be evaluated.
DensityCutOff
Type:Float
Default value:0.001
GUI name:Volume cutoff
Description:For 1D and 2D systems the unit cell volume is undefined. Here, the volume is calculated as the volume bordered by the isosurface for the value DensityCutoff of the total density.
EShift
Type:Float
Default value:0.0
Unit:eV
GUI name:Shift
Description:Energy shift of the virtual crystal orbitals.
FreqHigh
Type:Float
Default value:3.0
Unit:eV
Description:Upper limit of the frequency range for which response properties are calculated (omega_{high}).
FreqLow
Type:Float
Default value:1.0
Unit:eV
Description:Lower limit of the frequency range for which response properties are calculated. (omega_{low})
NFreq
Type:Integer
Default value:5
Description:Number of frequencies for which a linear response TD-CDFT calculation is performed.
NewResponseKSpace
Type:Block
Description:Modify the details for the integration weights evaluation in reciprocal space for each single-particle transition. Only influencing the NewResponse code.
Eta
Type:Float
Default value:1e-05
Description:Defines the small, finite imaginary number i*eta which is necessary in the context of integration weights for single-particle transitions in reciprocal space.
SubSimp
Type:Integer
Default value:3
Description:determines into how many sub-integrals each integration around a k point is split. This is only true for so-called quadratic integration grids. The larger the number the better the convergence behavior for the sampling in reciprocal space. Note: the computing time for the weights is linear for 1D, quadratic for 2D and cubic for 3D!
NewResponseSCF
Type:Block
Description:Details for the linear-response self-consistent optimization cycle. Only influencing the NewResponse code.
Bootstrap
Type:Integer
Default value:0
Description:defines if the Berger2015 kernel (Bootstrap 1) is used or not (Bootstrap 0). If you chose the Berger2015 kernel, you have to set NewResponseSCF%XC to ‘0’. Since it shall be used in combination with the bare Coulomb response only. Note: The evaluation of response properties using the Berger2015 is recommend for 3D systems only!
COApproach
Type:Bool
Default value:Yes
Description:The program automatically decides to calculate the integrals and induced densities via the Bloch expanded atomic orbitals (AO approach) or via the cyrstal orbitals (CO approach). The option COApproach overrules this decision.
COApproachBoost
Type:Bool
Default value:No
GUI name:CO Approach Boost
Description:Keeps the grid data of the Crystal Orbitals in memory. Requires significantly more memory for a speedup of the calculation. One might have to use multiple computing nodes to not run into memory problems.
Criterion
Type:Float
Default value:0.001
Description:For the SCF convergence the RMS of the induced density change is tested. If this value is below the Criterion the SCF is finished. Furthermore, one can find the calculated electric susceptibility for each SCF step in the output and can therefore decide if the default value is too loose or too strict.
DIIS
Type:Bool
Default value:Yes
Description:In case the DIIS method is not working, one can switch to plain mixing by setting DIIS to false.
LowFreqAlgo
Type:Bool
Default value:Yes
GUI name:Low Frequency Algorithm
Description:Numerically more stable results for frequencies lower than 1.0 eV. Note: for a graphene monolayer the conical intersection results in a very small band gap (zero band gap semi-conductor). This leads ta a failing low frequency algorithm. One can then chose to use the algoritm as originally proposed by Kootstra by setting the input value to *false*. But, this can result in unreliable results for frequencies lower than 1.0 eV!
Mixing
Type:Float
Default value:0.2
Description:Mixing value for the SCF optimization.
NCycle
Type:Integer
Default value:20
GUI name:Cycles
Description:Number of SCF cycles for each frequency to be evaluated.
XC
Type:Integer
Default value:1
Description:Influences if the bare induced Coulomb response (XC 0) is used for the effective, induced potential or the induced potential derived from the ALDA kernel as well (XC 1).
NMR
Type:Block
Description:Options for the calculations of the NMR shielding tensor.
Correction_r
Type:Bool
Default value:Yes
Description:Undocumented.
Enabled
Type:Bool
Default value:No
Description:Compute NMR shielding.
MS0
Type:Float
Default value:0.01
Description:Undocumented.
NMRAtom
Type:Integer
Default value:0
Description:The index of the atom atom (in input order) for which NMR should be computed.
Numeric
Type:Bool
Default value:No
Description:Undocumented.
Original
Type:Bool
Default value:No
Description:Undocumented.
Print_jp
Type:Bool
Description:Print paramagnetic current.
SuperCell
Type:Bool
Default value:Yes
Description:This is the switch between the two methods, either the super cell (true), or the single-dipole method (false)
Test
Type:Bool
Description:Key for printing all intrinsic tensors.
Test_E
Type:Bool
Description:Test of energy levels.
Test_S
Type:Bool
Description:Test of overlap matrix.
UseSharedMemory
Type:Bool
Default value:Yes
Description:Whether or not to use shared memory in the NMR calculation.
NOCVdRhoPlot
Type:Non-standard block
Description:Goes together with the Restart%NOCVdRhoPlot and Grid keys. See example.
NOCVOrbitalPlot
Type:Non-standard block
Description:Goes together with the Restart%NOCVOrbitalPlot and Grid keys. See example.
NuclearModel
Type:Multiple Choice
Default value:PointCharge
Options:[PointCharge, Gaussian, Uniform]
Description:Specify what model to use for the nucleus. For the Gaussian model the nuclear radius is calculated according to the work of Visscher and Dyall (L. Visscher, and K.G. Dyall, Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions, Atomic Data and Nuclear Data Tables 67, 207 (1997))
NUElstat
Type:Integer
Default value:50
Description:Number of outward (parabolic) integration points (for elliptical integration of the electrostatic interaction)
NumericalQuality
Type:Multiple Choice
Default value:Normal
Options:[Basic, Normal, Good, VeryGood, Excellent]
Description:Set the quality of several important technical aspects of a BAND calculation (with the notable exception of the basis set). It sets the quality of: BeckeGrid (numerical integration), ZlmFit (density fitting), KSpace (reciprocal space integration), and SoftConfinement (basis set confinement). Note: the quality defined in the block of a specific technical aspects supersedes the value defined in NumericalQuality (e.g. if I specify ‘NumericalQuality Basic’ and ‘BeckeGrid%Quality Good’, the quality of the BeckeGrid will be ‘Good’)
NVElstat
Type:Integer
Default value:80
Description:Number of angular (elliptic) integration points (for elliptical integration of the electrostatic interaction)
Occupations
Type:Non-standard block
Description:Allows one to input specific occupations numbers. Applies only for calculations that use only one k-point (i.e. pseudo-molecule calculations). See example.
OldResponse
Type:Block
Description:Options for the old TD-CDFT implementation.
Berger2015
Type:Bool
Default value:No
Description:Use the parameter-free polarization functional by A. Berger (Phys. Rev. Lett. 115, 137402). This is possible for 3D insulators and metals. Note: The evaluation of response properties using the Berger2015 is recommend for 3D systems only!
CNT
Type:Bool
Description:Use the CNT parametrization for the longitudinal and transverse kernels of the XC kernel of the homogeneous electron gas. Use this in conjunction with the NewVK option.
CNVI
Type:Float
Default value:0.001
Description:The first convergence criterion for the change in the fit coefficients for the fit functions, when fitting the density.
CNVJ
Type:Float
Default value:0.001
Description:the second convergence criterion for the change in the fit coefficients for the fit functions, when fitting the density.
Ebndtl
Type:Float
Default value:0.001
Unit:Hartree
Description:the energy band tolerance, for determination which routines to use for calculating the numerical integration weights, when the energy band posses no or to less dispersion.
Enabled
Type:Bool
Default value:No
Description:If true, the response function will be calculated using the old TD-CDFT implementation
Endfr
Type:Float
Default value:3.0
Unit:eV
Description:The upper bound frequency of the frequency range over which the dielectric function is calculated
Isz
Type:Integer
Default value:0
Description:Integer indicating whether or not scalar zeroth order relativistic effects are included in the TDCDFT calculation. 0 = relativistic effects are not included, 1 = relativistic effects are included. The current implementation does NOT work with the option XC%SpinOrbitMagnetization equal NonCollinear
Iyxc
Type:Integer
Default value:0
Description:integer for printing yxc-tensor (see http://aip.scitation.org/doi/10.1063/1.1385370). 0 = not printed, 1 = printed.
NewVK
Type:Bool
Description:Use the slightly modified version of the VK kernel (see https://aip.scitation.org/doi/10.1063/1.1385370). When using this option one uses effectively the static option, even for metals, so one should check carefully the convergence with the KSPACE parameter.
Nfreq
Type:Integer
Default value:5
Description:the number of frequencies for which a linear response TD-CDFT calculation is performed.
QV
Type:Bool
Description:Use the QV parametrization for the longitudinal and transverse kernels of the XC kernel of the homogeneous electron gas. Use this in conjunction with the NewVK option. (see reference).
Shift
Type:Float
Default value:0.0
Unit:eV
Description:energy shift for the virtual crystal orbitals.
Static
Type:Bool
Description:An alternative method that allows an analytic evaluation of the static response (normally the static response is approximated by a finite small frequency value). This option should only be used for non-relativistic calculations on insulators, and it has no effect on metals. Note: experience shows that KSPACE convergence can be slower.
Strtfr
Type:Float
Default value:1.0
Unit:eV
Description:is the lower bound frequency of the frequency range over which the dielectric function is calculated.
OrbitalPlot
Type:Non-standard block
Description:Goes together with the Restart%OrbitalPlot and Grid keys. See Example.
OverlapPopulations
Type:Non-standard block
Description:Overlap population weighted DOS (OPWDOS), also known as the crystal orbital overlap population (COOP).
PEDA
Type:Bool
Default value:No
Description:If present in combination with the fragment block, the decomposition of the interaction energy between fragments is invoked.
PEDANOCV
Type:Block
Description:Options for the decomposition of the orbital relaxation (pEDA).
EigvalThresh
Type:Float
Default value:0.001
GUI name:Use NOCVs with ev larger than
Description:The threshold controls that for all NOCV deformation densities with NOCV eigenvalues larger than EigvalThresh the energy contribution will be calculated and the respective pEDA-NOCV results will be printed in the output
Enabled
Type:Bool
Default value:No
GUI name:Perform PEDA-NOCV analysis
Description:If true in combination with the fragment blocks and the pEDA key, the decomposition of the orbital relaxation term is performed.
PeriodicSolvation
Type:Block
Description:Additional options for simulations of periodic structures with solvation.
NStar
Type:Integer
Default value:4
Description:This option, expecting an integer number (>2), handles the accuracy for the construction of the COMSO surface. The larger the given number the more accurate the construction.
RemovePointsWithNegativeZ
Type:Bool
Default value:No
GUI name:Only above slab
Description:Whether the COSMO surface is constructed on both sides of a surface. If one is only interested in the solvation effect on the upper side of a surface (in the Z direction), then this option should be set to ‘True’
SymmetrizeSurfacePoints
Type:Bool
Default value:Yes
Description:Whether or not the COSMO point should be symmetrized
PopThreshold
Type:Float
Default value:0.01
Description:Threshold for printing Mulliken population terms. Works with ‘Print orbpop’
PotentialNoise
Type:Float
Default value:0.0001
Description:The initial potential for the SCF procedure is constructed from a sum-of-atoms density. Added to this is some small noise in the numerical values of the potential in the points of the integration grid. The purpose of the noise is to help the program break the initial symmetry, if that would lower the energy, by effectively inducing small differences between (initially) degenerate orbitals.
Print
Type:String
Recurring:True
Description:One or more strings (separated by blanks) from a pre-defined set may be typed after the key. This induces printing of various kinds of information, usually only used for debugging and checking. The set of recognized strings frequently changes (mainly expands) in the course of software-developments. Useful arguments may be symmetry, and fit.
Programmer
Type:Block
Description:Miscellaneous technical options.
StoreDOSPerBas
Type:Bool
Default value:Yes
Description:Whether or not to store the parial DOS per basis function. This allows you to view any partial DOS with amsspectra and amsbands.
Usesharedmemory
Type:Bool
Default value:Yes
GUI name:Use shared memory
Description:When running more then one task, share memory between those tasks. This saves a lot of memory. Only disable it in case of problems.
PropertiesAtNuclei
Type:Non-standard block
Description:A number of properties can be obtained near the nucleus. An average is taken over a tiny sphere around the nucleus. The following properties are available: vxc[rho(fit)], rho(fit), rho(scf), v(coulomb/scf), rho(deformation/fit), rho(deformation/scf).
RadialDefaults
Type:Block
Description:Options for the logarithmic radial grid of the basis functions used in the subprogram Dirac
NR
Type:Integer
Default value:3000
Description:Number of radial points. With very high values (like 30000) the Dirac subprogram may not converge.
RMax
Type:Float
Default value:100.0
Unit:Bohr
Description:Upper bound of the logarithmic radial grid
RMin
Type:Float
Default value:1e-06
Unit:Bohr
Description:Lower bound of the logarithmic radial grid
Relativity
Type:Block
Description:Options for relativistic effects.
Level
Type:Multiple Choice
Default value:Scalar
Options:[None, Scalar, Spin-Orbit]
GUI name:Relativity (ZORA)
Description:None: No relativistic effects. Scalar: Scalar relativistic ZORA. This option comes at very little cost. SpinOrbit: Spin-orbit coupled ZORA. This is the best level of theory, but it is (4-8 times) more expensive than a normal calculation. Spin-orbit effects are generally quite small, unless there are very heavy atoms in your system, especially with p valence electrons (like Pb). See also the SpinOrbitMagnetization key.
ResponseInducedDensityPlot
Type:Non-standard block
Description:Goes together with Restart%ResponseInducedDensityPlot and Grid.
Restart
Type:Block
Description:Tells the program that it should restart with the restart file, and what to restart.
CheckAtomicPositions
Type:Bool
Default value:Yes
Description:If set to True: For restarting the SCF the atomic positions will be checked, and may not deviate too much.
DensityPlot
Type:Bool
Default value:No
Description:Goes together with the DensityPlot block and Grid blocks
File
Type:String
Default value:
Description:Name of the restart file.
NOCVOrbitalPlot
Type:Bool
Default value:No
Description:Goes together with the NOCVOrbitalPlot and Grid blocks.
NOCVdRhoPlot
Type:Bool
Default value:No
Description:Goes together with the NOCVdRhoPlot and Grid blocks.
OrbitalPlot
Type:Bool
Default value:No
Description:Goes together with the OrbitalPlot and Grid
ResponseInducedDensityPlot
Type:Bool
Default value:No
Description:Goes together with the ResponseInducedDensityPlot and Grid blocks.
SCF
Type:Bool
Default value:No
GUI name:Restart: SCF
Description:Continue the SCF procedure using the orbital coefficients and occupations from the restart file.
UseDensityMatrix
Type:Bool
Default value:No
Description:If set to True: For restarting the SCF the density matrix will be used. Requires you to set ‘Save DensityMatrix’ in the previous run.
RIHartreeFock
Type:Block
Description:The Hartree-Fock exchange matrix is calculated through a procedure known as Resolution of the Identity (RI). Here you can tweak various parameters of the procedure.
DependencyThreshold
Type:Float
Default value:0.001
Description:To improve numerical stability, almost linearly-dependent combination of basis functions are removed from the Hartree-Fock exchange matrix. If the SCF does not converge or you obtain unphysically large bond energy in an Hybrid calculation, you might try setting the DependencyThreshold to a larger value (e.g. 3.0E-3).
FitSetQuality
Type:Multiple Choice
Default value:Normal
Options:[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
Description:The auxiliary fit set employed in the RI scheme. This is an important aspect of the procedure, significantly affecting both accuracy and computation time. For SZ and DZ basis set a ‘basic’ FitSetQuality will suffice. For ‘DZP’ and ‘TZP’ a normal quality is recommended. For larger basis set, use either ‘normal’ or better FitSetQuality.
Quality
Type:Multiple Choice
Default value:Normal
Options:[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
GUI name:RI Hartree-Fock
Description:Accuracy of numerical integration and thresholds of the RI procedure.
QualityPerRegion
Type:Block
Recurring:True
Description:Sets the fit-set quality for all atoms in a region. If specified, this overwrites the globally set quality.
Quality
Type:Multiple Choice
Options:[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
Description:This region’s quality of the auxiliary fit set employed in the RI scheme.
Region
Type:String
Description:The identifier of the region for which to set the quality.
Save
Type:String
Recurring:True
Description:Save scratch files or extra data that would be otherwise deleted at the end of the calculation. e.g. ‘TAPE10’ (containing the integration grid) or ‘DensityMatrix’
SCF
Type:Block
Description:Controls technical SCF parameters.
Eigenstates
Type:Bool
Description:The program knows two alternative ways to evaluate the charge density iteratively in the SCF procedure: from the P-matrix, and directly from the squared occupied eigenstates. By default the program actually uses both at least one time and tries to take the most efficient. If present, Eigenstates turns off this comparison and lets the program stick to one method (from the eigenstates).
Iterations
Type:Integer
Default value:300
GUI name:Maximum number of cycles
Description:The maximum number of SCF iterations to be performed.
Method
Type:Multiple Choice
Default value:DIIS
Options:[DIIS, MultiSecant]
Description:Choose the general scheme used to converge the density in the SCF. In case of scf problems one can try the MultiSecant alternative at no extra cost per SCF cycle. For more details see the DIIS and MultiSecantConfig block.
Mixing
Type:Float
Default value:0.075
Description:Initial ‘damping’ parameter in the SCF procedure, for the iterative update of the potential: new potential = old potential + mix (computed potential-old potential). Note: the program automatically adapts Mixing during the SCF iterations, in an attempt to find the optimal mixing value.
PMatrix
Type:Bool
Description:If present, evaluate the charge density from the P-matrix. See also the key Eigenstates.
Rate
Type:Float
Default value:0.99
Description:Minimum rate of convergence for the SCF procedure. If progress is too slow the program will take measures (such as smearing out occupations around the Fermi level, see key Degenerate of block Convergence) or, if everything seems to fail, it will stop
VSplit
Type:Float
Default value:0.05
Description:To disturb degeneracy of alpha and beta spin MOs the value of this key is added to the beta spin potential at the startup.
Screening
Type:Block
Description:For the periodic solvation potential and for the old (not default anymore) fitting method, BAND performs lattice summations which are in practice truncated. The precision of the lattice summations is controlled by the options in this block.
CutOff
Type:Float
Description:Criterion for negligibility of tails in the construction of Bloch sums. Default depends on Accuracy.
DMadel
Type:Float
Description:One of the parameters that define the screening of Coulomb-potentials in lattice sums. Depends by default on Accuracy, rmadel, and rcelx. One should consult the literature for more information
NoDirectionalScreening
Type:Bool
Description:Real space lattice sums of slowly (or non-) convergent terms, such as the Coulomb potential, are computed by a screening technique. In previous releases, the screening was applied to all (long-range) Coulomb expressions. Screening is only applied in the periodicity directions. This key restores the original situation: screening in all directions
RCelx
Type:Float
Description:Max. distance of lattice site from which tails of atomic functions will be taken into account for the Bloch sums. Default depends on Accuracy.
RMadel
Type:Float
Description:One of the parameters that define screening of the Coulomb potentials in lattice summations. Depends by default on Accuracy, dmadel, rcelx. One should consult the literature for more information.
SelectedAtoms
Type:Integer List
Description:With this key you can select atoms. This has an effect on a few of options, like NMR and EFG.
Skip
Type:String
Recurring:True
Description:Skip the specified part of the Band calculation (expert/debug option).
SoftConfinement
Type:Block
Description:In order to make the basis functions more compact, the radial part of the basis functions is multiplied by a Fermi-Dirac (FD) function (this ‘confinement’ is done for efficiency and numerical stability reasons). A FD function goes from one to zero, controlled by two parameters. It has a value 0.5 at Radius, and the decay width is Delta.
Delta
Type:Float
Unit:Bohr
Description:Explicitely specify the delta parameter of the Fermi-Dirac function (if not specified, it will be 0.1*Radius).
Quality
Type:Multiple Choice
Default value:Auto
Options:[Auto, Basic, Normal, Good, VeryGood, Excellent]
GUI name:Confinement
Description:In order to make the basis functions more compact, the radial part of the basis functions is multiplied by a Fermi-Dirac (FD) function (this ‘confinement’ is done for efficiency and numerical stability reasons). A FD function goes from one to zero, controlled by two parameters. It has a value 0.5 at Radius, and the decay width is Delta. This key sets the two parameters ‘Radius’ and ‘Delta’. Basic: Radius=7.0, Delta=0.7; Normal: Radius=10.0, Delta=1.0; Good: Radius=20.0, Delta=2.0; VeryGood and Excellent: no confinement at all. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.
Radius
Type:Float
Unit:Bohr
Description:Explicitely specify the radius parameter of the Fermi-Dirac function.
Solvation
Type:Block
Description:Options for the COSMO (Conductor like Screening Model) solvation model.
CVec
Type:Multiple Choice
Default value:EXACT
Options:[EXACT, FITPOT]
GUI name:Calculate Coulomb interaction
Description:Choose how to calculate the Coulomb interaction matrix between the molecule and the point charges on the surface: - EXACT: use exact density, and integrate against the potential of the point charges. This may have inaccuracies when integration points are close to the point charges. - FITPOT: evaluate the molecular potential at the positions of the point charges, and multiply with these charges.
Charge
Type:Block
Description:Select the algorithm to determine the charges.
Conv
Type:Float
Default value:1e-08
Description:Charge convergence threshold in iterative COSMO solution.
Corr
Type:Bool
Default value:Yes
GUI name:Correct for outlying charge
Description:Correct for outlying charge.
Iter
Type:Integer
Default value:1000
Description:Maximum number of iterations to solve COSMO equations.
Method
Type:Multiple Choice
Default value:CONJ
Options:[CONJ, INVER]
GUI name:Charge determination method
Description:INVER: matrix inversion, CONJ: biconjugate gradient method. The CONJ method is guaranteed to converge with small memory requirements and is normally the preferred method.
Enabled
Type:Bool
Default value:No
GUI name:Include COSMO solvation
Description:Use the Conductor like Screening Model (COSMO) to include solvent effects.
Radii
Type:Non-standard block
Description:The values are the radii of the atomic spheres. If not specified the default values are those by Allinge. Format: ‘AtomType value’. e.g.: ‘H 0.7’
SCF
Type:Multiple Choice
Default value:VAR
Options:[VAR, PERT, NONE]
GUI name:Handle charges
Description:Determine the point charges either Variational (VAR) or after the SCF as a Perturbation (PERT).
Solvent
Type:Block
Description:Solvent details
Del
Type:Float
Description:Del is the value of Klamt’s delta_sol parameter, only relevant in case of Klamt surface.
Emp
Type:Float
Description:Emp is the empirical scaling factor x for the energy scaling.
Eps
Type:Float
Description:User-defined dielectric constant of the solvent (overrides the Eps value of the solvent defined in ‘Name’)
Name
Type:Multiple Choice
Default value:Water
Options:[AceticAcid, Acetone, Acetonitrile, Ammonia, Aniline, Benzene, BenzylAlcohol, Bromoform, Butanol, isoButanol, tertButanol, CarbonDisulfide, CarbonTetrachloride, Chloroform, Cyclohexane, Cyclohexanone, Dichlorobenzene, DiethylEther, Dioxane, DMFA, DMSO, Ethanol, EthylAcetate, Dichloroethane, EthyleneGlycol, Formamide, FormicAcid, Glycerol, HexamethylPhosphoramide, Hexane, Hydrazine, Methanol, MethylEthylKetone, Dichloromethane, Methylformamide, Methypyrrolidinone, Nitrobenzene, Nitrogen, Nitromethane, PhosphorylChloride, IsoPropanol, Pyridine, Sulfolane, Tetrahydrofuran, Toluene, Triethylamine, TrifluoroaceticAcid, Water]
GUI name:Solvent
Description:Name of a pre-defined solvent. A solvent is characterized by the dielectric constant (Eps) and the solvent radius (Rad).
Rad
Type:Float
Unit:Angstrom
Description:User-defined radius of the solvent molecule (overrides the Rad value of the solvent defined in ‘Name’).
Surf
Type:Multiple Choice
Default value:Delley
Options:[Delley, Wsurf, Asurf, Esurf, Klamt]
GUI name:Surface type
Description:Within the COSMO model the molecule is contained in a molecule shaped cavity. Select one of the following surfaces to define the cavity: - Wsurf: Van der Waals surface - Asurf: solvent accessible surface - Esurf: solvent excluding surface - Klamt: Klamt surface - Delley: Delley surface.
SolvationSM12
Type:Block
Description:Options for Solvation Model 12 (SM12).
ARO
Type:Float
Default value:0.0
Description:Square of the fraction of non-hydrogen atoms in the solvent that are aromatic carbon atoms (carbon aromaticity)
Acid
Type:Float
Default value:0.82
Description:Abraham hydrogen bond acidity parameter
Base
Type:Float
Default value:0.35
Description:Abraham hydrogen bond bacicity parameter
BornC
Type:Float
Default value:3.7
Description:Coulomb constant for General Born Approximation
BornRadiusConfig
Type:Block
Description:
MaxCellDistance
Type:Float
Default value:30.0
Unit:Bohr
Description:Max distance from the centra cell used when computing the Born radii for periodic systems
PointsPerBohr
Type:Integer
Default value:10
Description:
UseLegendreGrid
Type:Bool
Default value:Yes
Description:
Chgal
Type:Float
Default value:2.474
Description:Exponential of Pauli’s bond order
Cust
Type:String
Description:Custom solvent input
Debug
Type:String
Description:Prints a lot of information about every pass on CDS and ENP code, keywords: ENP, CDS
EPS
Type:Float
Default value:78.36
Description:The dielectric constant
Enabled
Type:Bool
Default value:No
GUI name:Include SM12 solvation
Description:Whether to use the Solvation Model 12 (SM12) in the calculation.
HALO
Type:Float
Default value:0.0
Description:Square of the fraction of non-hydrogen atoms in the solvent molecule that are F, Cl, or Br (electronegative halogenicity)
Kappa
Type:Float
Default value:0.0
Description:Factor for Debye screening
PostSCF
Type:Bool
Default value:No
Description:Whether to apply the solvation potential during the SCF or only calculate the solvation energy after the SCF.
PrintSM12
Type:Bool
Default value:No
Description:Prints out an in-depth breakdown of solvation energies
RadSolv
Type:Float
Default value:0.4
Description:The radius distance between the solute and solvent
Ref
Type:Float
Default value:1.3328
Description:Refractive index of solvent
Solv
Type:Multiple Choice
Default value:WATER
Options:[ACETICACID, ACETONITRILE, ACETOPHENONE, ANILINE, ANISOLE, BENZENE, BENZONITRILE, BENZYLALCOHOL, BROMOBENZENE, BROMOETHANE, BROMOFORM, BROMOOCTANE, N-BUTANOL, SEC-BUTANOL, BUTANONE, BUTYLACETATE, N-BUTYLBENZENE, SEC-BUTYLBENZENE, T-BUTYLBENZENE, CARBONDISULFIDE, CARBONTETRACHLORIDE, CHLOROBENZENE, CHLOROFORM, CHLOROHEXANE, M-CRESOL, CYCLOHEXANE, CYCLOHEXANONE, DECALIN, DECANE, DECANOL, 1-2-DIBROMOETHANE, DIBUTYLETHER, O-DICHLOROBENZENE, 1-2-DICHLOROETHANE, DIETHYLETHER, DIISOPROPYLETHER, N-N-DIMETHYLACETAMIDE, N-N-DIMETHYLFORMAMIDE, 2-6-DIMETHYLPYRIDINE, DIMETHYLSULFOXIDE, DODECANE, ETHANOL, ETHOXYBENZENE, ETHYLACETATE, ETHYLBENZENE, FLUOROBENZENE, 1-FLUORO-N-OCTANE, HEPTANE, HEPTANOL, HEXADECANE, HEXADECYLIODIDE, HEXANE, HEXANOL, IODOBENZENE, ISOBUTANOL, ISOOCTANE, ISOPROPANOL, ISOPROPYLBENZENE, P-ISOPROPYLTOLUENE, MESITYLENE, METHANOL, METHOXYETHANOL, METHYLENECHLORIDE, N-METHYLFORMAMIDE, 2-METHYLPYRIDINE, 4-METHYL-2-PENTANONE, NITROBENZENE, NITROETHANE, NITROMETHANE, O-NITROTOLUENE, NONANE, NONANOL, OCTANE, OCTANOL, PENTADECANE, PENTANE, PENTANOL, PERFLUOROBENZENE, PHENYLETHER, PROPANOL, PYRIDINE, TETRACHLOROETHENE, TETRAHYDROFURAN, TETRAHYDROTHIOPHENEDIOXIDE, TETRALIN, TOLUENE, TRIBUTYLPHOSPHATE, TRIETHYLAMINE, 1-2-4-TRIMETHYLBENZENE, UNDECANE, WATER, XYLENE, 1-2-DIBROMOETHANE_WATER, 1-2-DICHLOROETHANE_WATER, BENZENE_WATER, CARBONTETRACHLORIDE_WATER, CHLOROBENZENE_WATER, CHLOROFORM_WATER, CYCLOHEXANE_WATER, DIBUTYLETHER_WATER, DIETHYLETHER_WATER, ETHYLACETATE_WATER, HEPTANE_WATER, HEXANE_WATER, NITROBENZENE_WATER, OCTANOL_WATER]
GUI name:Solvent
Description:List of predefined solvents
Tens
Type:Float
Default value:103.62
Description:Macroscopic surface tension of the solvent at the air/solvent interface at 298K (cal*mol^-1*Ang^-2)
TopologicalExtrapolation
Type:Block
Description:Method to extrapolate the long range Coulomb potential, needed for periodic calculations
FirstCell
Type:Integer
Default value:5
Description:First cell for the topological extrapolation of the long range part of the Coulomb Potential.
LastCell
Type:Integer
Default value:10
Description:Last cell for the topological extrapolation of the long range part of the Coulomb Potential.
Order
Type:Integer
Default value:3
Description:Order of the topological extrapolation of the long range part of the Coulomb Potential.
StopAfter
Type:String
Default value:BAND
Description:Specifies that the program is stopped after execution of a specified program-part (subroutine).
StoreHamAsMol
Type:Bool
Default value:No
Description:Undocumented, used for (at least) NEGF.
StoreHamiltonian
Type:Bool
Description:Undocumented.
StoreHamiltonian2
Type:Bool
Default value:No
Description:determine the tight-binding representation of the overlap an fock matrix. Used for (at least) NEGF.
StrainDerivatives
Type:Block
Description:Undocumented.
Analytical
Type:Bool
Description:Whether or not to use analytical strain derivatives. By default this is determined automatically, and used if possible.
AnalyticalElectrostatic
Type:Bool
Default value:No
Description:Undocumented.
Analyticalkinetic
Type:Bool
Default value:No
Description:Undocumented.
Analyticalpulay
Type:Bool
Default value:No
Description:Undocumented.
Analyticalxc
Type:Bool
Default value:No
Description:Undocumented.
Cellpartitiondelta
Type:Float
Default value:4.0
Description:Undocumented.
Cellpartitioninterpolationcubic
Type:Bool
Default value:No
Description:Undocumented.
Cellpartitioninterpolationmesh
Type:Integer
Default value:100
Description:Undocumented.
Cellpartitionversion
Type:Integer
Default value:2
Description:Undocumented.
Celltopoorder
Type:Integer
Default value:20
Description:Undocumented.
Centralizenaturallsg
Type:Bool
Default value:No
Description:Undocumented.
Coreorthoption
Type:Integer
Default value:2
Description:Undocumented.
Fitrho0numintextrarad
Type:Integer
Default value:0
Description:Undocumented.
Fitrho0prune
Type:Bool
Default value:Yes
Description:Undocumented.
Interpolatecellpartition
Type:Bool
Default value:No
Description:Undocumented.
Kinviadagger
Type:Bool
Default value:No
Description:Undocumented.
Lmaxmultipoleexpansion
Type:Integer
Default value:4
Description:Undocumented.
Naiveelstat
Type:Bool
Default value:No
Description:Undocumented.
Numericaldefdef
Type:Bool
Default value:Yes
Description:Undocumented.
Numericaldefdeflong
Type:Bool
Default value:No
Description:Undocumented.
Numintextral
Type:Integer
Default value:0
Description:Undocumented.
Numintextrarad
Type:Integer
Default value:0
Description:Undocumented.
Pairgridlowerangularorder
Type:Integer
Default value:5
Description:Undocumented.
Pairgridradpointsincrease
Type:Integer
Default value:0
Description:Undocumented.
Partitionfunctiontol
Type:Float
Default value:1e-08
Description:Undocumented.
Prunelatticesummedgrid
Type:Bool
Default value:Yes
Description:Undocumented.
Reduceaccuracylsg
Type:Bool
Default value:No
Description:Undocumented.
Renormalizechargefitrho0
Type:Bool
Default value:No
Description:Undocumented.
Shiftmultipoleorigin
Type:Bool
Default value:Yes
Description:Undocumented.
Simplelatticesummedgrid
Type:Bool
Default value:No
Description:Undocumented.
Skipinlgwsmodule
Type:Bool
Default value:Yes
Description:Undocumented.
Subtractatomicxc
Type:Bool
Default value:No
Description:Undocumented.
Usesymmetry
Type:Bool
Default value:No
Description:Undocumented.
Usevstrainderrho
Type:Bool
Default value:No
Description:Undocumented.
atomradiuslsg
Type:Float
Default value:0.0
Description:Undocumented.
fitrho0numintextral
Type:Integer
Default value:0
Description:Undocumented.
SubSymmetry
Type:Integer List
Description:The indices of the symmetry operators to maintain.
Tails
Type:Block
Description:Ignore function tails.
Bas
Type:Float
Default value:1e-06
GUI name:Basis functions
Description:Cut off the basis functions when smaller than the specified threshold.
Title
Type:String
Default value:
Description:Title of the calculation, which will be printed in the output file.
Unrestricted
Type:Bool
Default value:No
Description:Controls wheather Band should perform a spin-unrestricted calculation. Spin-unrestricted calculations are computationally roughly twice as expensive as spin-restricted.
UnrestrictedOnlyReference
Type:Bool
Default value:No
Description:Undocumented.
UnrestrictedReference
Type:Bool
Default value:No
Description:Undocumented.
UnrestrictedStartup
Type:Bool
Default value:No
Description:Undocumented.
UseInversionSymmetryInReciprocalSpace
Type:Bool
Default value:Yes
Description:Whether to use inversion symmetry in reciprocal space. This is almost always a valid assumption.
UseSymmetry
Type:Bool
Default value:Yes
Description:Whether or not to exploit symmetry during the calculation.
XC
Type:Block
Description:Exchange Correlation functionals
DFTHalf
Type:Block
Description:DFT-1/2 method for band gaps. See PRB vol 78,125116 2008. This method can be used in combination with any functional. For each active atom type (see ActiveAtomType) Band will perform SCF calculations at different screening cut-off values (see ScreeningCutOffs) and pick the cut-off value that maximizes the band gap. If multiple atom types are active, the screening cut-off optimizations are done one type at the time (in the same order as the ActiveAtomType blocks appear in the input).
ActiveAtomType
Type:Block
Recurring:True
Description:Use the DFT-1/2 method for the atom-type specified in this block.
AtomType
Type:String
Description:Atom-type to use. You can activate all atom-types by specifying ‘All’.
IonicCharge
Type:Float
Default value:0.5
Description:The amount of charge to be removed from the atomic HOMO.
ScreeningCutOffs
Type:Float List
Default value:[0.0, 1.0, 2.0, 3.0, 4.0, 5.0]
Unit:Bohr
Description:List of screening cut-offs (to screen the asymptotic IonicCharge/r potential). Band will loop over these values and find the cut-off that maximizes the band-gap. If only one number is provided, Band will simply use that value.
Enabled
Type:Bool
Default value:No
GUI name:Use method
Description:Whether the DFT-1/2 method will be used.
Prepare
Type:Bool
Default value:No
Description:Analyze the band structure to determine reasonable settings for an DFT-1/2 calculation. If this is possible the list of active atom types is written to the output. This can be used in a next run as the values for ActiveAtomType. The DFTHalf%Enabled key should be set to false
SelfConsistent
Type:Bool
Default value:Yes
Description:Apply the extra potential during the SCF, or only afterwards. Applying DFT-1/2 only post SCF increases the band gap, compared to the self-consistent one.
GLLBKParameter
Type:Float
Default value:0.382
Description:K parameter for the GLLB functionals. See equation (20) of the paper.
diracgga
Type:String
Default value:
Description:GGA for the dirac .
dispersion
Type:String
Default value:DEFAULT
Description:The dispersion correction model to be used.
gga
Type:String
Default value:NONE
Description:GGA XC functional.
lda
Type:String
Default value:VWN
Description:LDA XC functional.
libxc
Type:String
Default value:NONE
Description:Functional using the LicXC library.
libxcdensitythreshold
Type:Float
Default value:1e-10
Description:Density threshold for LibXC functionals.
metagga
Type:String
Default value:NONE
Description:MetaGG XC functional.
model
Type:String
Default value:LB94
Description:Model potential. The possible choices are LB94, GLLB-SC, BGLLB-VWN, and BGLLB-LYP
spinorbitmagnetization
Type:String
Default value:collinearz
Description:Type of Spin-Orbit magnetization.
tb_mbjafactor
Type:Float
Default value:-1.23456789
Description:a parameter for the TB-MBJ model potential.
tb_mbjbfactor
Type:Float
Default value:-1.23456789
Description:b parameter for the TB-MBJ model potential..
tb_mbjcfactor
Type:Float
Default value:-1.23456789
Description:c parameter for the TB-MBJ model potential..
tb_mbjefactor
Type:Float
Default value:-1.23456789
Description:e parameter for the TB-MBJ model potential..
usexcfun
Type:Bool
Default value:No
Description:Whether ot not the XCFun library should be used.
xcfun
Type:Bool
Default value:No
Description:Functional for the XCFun library.
ZlmFit
Type:Block
Description:Options for the density fitting scheme ‘ZlmFit’.
AllowBoost
Type:Bool
Default value:Yes
Description:Allow automatic atom-dependent tuning of maximum l of spherical harmonics expansion. Whether or not this boost is needed for a given atom is based on an heuristic estimate of how complex the density around that atom is.
DensityThreshold
Type:Float
Default value:1e-07
Description:Threshold below which the electron density is considered to be negligible.
FGaussianW
Type:Float
Default value:1.0
Description:Only for 3D periodic systems. Width of the Gaussian functions replacing the S and P Zlms for Fourier transform.
FGridSpacing
Type:Float
Description:Only for 3D periodic systems. Spacing for the Fourier grid. By default, this depends on the quality.
FKSpaceCutOff
Type:Float
Description:Only for 3D periodic systems. Cut-off of the grid in k-space for the Fourier transform.
FirstTopoCell
Type:Integer
Default value:5
Description:First cell for the topological extrapolation of the long range part of the Coulomb Potential.
LMargin
Type:Integer
Default value:4
Description:User-defined l-margin, i.e., l_max for fitting is max(lMargin + l_max_basis_function, 2*l_max_basis_function)
LastTopoCell
Type:Integer
Default value:10
Description:Last cell for the topological extrapolation of the long range part of the Coulomb Potential.
NumStarsPartitionFun
Type:Integer
Default value:5
Description:Number of cell stars to consider when computing the partition function.
OrderTopoTrick
Type:Integer
Default value:3
Description:Order of the topological extrapolation of the long range part of the Coulomb Potential.
PartitionFunThreshold
Type:Float
Default value:0.0
Description:Threshold for the partition functions: if an integration point has a partition function weight smaller than this threshold, it will be discarded.
Quality
Type:Multiple Choice
Default value:Auto
Options:[Auto, Basic, Normal, Good, VeryGood, Excellent]
GUI name:Spline Zlm fit
Description:Quality of the density-fitting approximation. For a description of the various qualities and the associated numerical accuracy see reference. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used.
QualityPerRegion
Type:Block
Recurring:True
Description:Sets the ZlmFit quality for all atoms in a region. If specified, this overwrites the globally set quality.
Quality
Type:Multiple Choice
Options:[Basic, Normal, Good, VeryGood, Excellent]
Description:The region’s quality of the ZlmFit.
Region
Type:String
Description:The identifier of the region for which to set the quality.