# Keywords¶

## Summary of all keywords¶

AIMCriticalPoints
Type: Block 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 False 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 0.27 Bohr 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 0.7 Bohr How much extra space is added to the starting guess domain in the search for the critical points
GridSpacing
Type: Float 0.5 Bohr The distance between the initial trial points.
Allow
Type: String True Debugging feature to let the program continue even when intermediate results seem to be wrong or very inaccurate
ATensor
Type: Block Hyperfine A-tensor.
Enabled
Type: Bool False Compute the hyperfine A-tensor. Note: Unrestricted calculation is required.
AtomType
Type: Block True Explicit basis set definition for given atom type.
AutomaticGaussians
Type: Non-standard block Definition of the automatic gaussians
BasisFunctions
Type: Non-standard block Definition of the extra Slater-type orbitals
Dirac
Type: Non-standard block 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 Slater-type fit functions. Obsolete feature.
BandStructure
Type: Block Options for the calculation of the band structure.
Automatic
Type: Bool True 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 0.1 1/Bohr 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 False If True, Band will calculate the band structure and save it to file for visualization.
EnergyAboveFermi
Type: Float 0.75 Hartree 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 10.0 Hartree 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 True 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 True 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 Definition of the basis set
ByAtomType
Type: Non-standard block Definition of the basis set for specific atom types (one definition per line). Format: ‘AtomType Type=Type Core=Core’. Example: ‘C.large_basis Type=TZ2P Core=None’
Core
Type: Multiple Choice Large [None, Small, Medium, Large] Size of the frozen core.
Folder
Type: String 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’
Type
Type: Multiple Choice DZ [SZ, DZ, DZP, TZP, TZ2P, QZ4P] The basis sets to be used.
BeckeGrid
Type: Block Options for the numerical integration grid, which is a refined version of the fuzzy cells integration scheme developed by Becke.
AtomDepQuality
Type: Non-standard block One can define a different grid quality for each atom (one definition per line). Line format: ‘AtomIndex Quality’, e.g. ‘3 Good’ means that a grid of Good quality will be used for the third atom in input order. If the index of an atom is not present in the AtomDepQuality section, the quality defined in the Quality key will be used
Quality
Type: Multiple Choice Auto [Auto, Basic, Normal, Good, VeryGood, Excellent] 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.
RadialGridBoost
Type: Float 1.0 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.
BField
Type: Block 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 0.0 Tesla Value of the x component of the BField
By
Type: Float 0.0 Tesla Value of the y component of the BField
Bz
Type: Float 0.0 Tesla Value of the z component of the BField
Dipole
Type: Bool False Use an atomic dipole as magnetic field instead of a uniform magnetic field.
DipoleAtom
Type: Integer 1 Atom on which the magnetic dipole should be centered (if using the dipole option)
Method
Type: Multiple Choice NR_SDOTB [NR_SDOTB, NR_LDOTB, NR_SDOTB_LDOTB] 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 tesla [tesla, a.u.] Unit of magnetic filed. The a.u. is the SI version of a.u.
BZPath
Type: Block Definition of the user-defined path in the Brillouin zone for band structure plotting.
path
Type: Non-standard block True 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 The content of this block will be copied to the output header as a comment to the calculation.
Convergence
Type: Block Options and parameters related to the convergence behavior of the SCF procedure.
Criterion
Type: Float Criterion for termination of the SCF procedure. The default depends on the NumericalQuality and on the number of atoms in the system.
Degenerate
Type: String default 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 0.0 a.u. Simulates a finite-temperature electronic distribution using the defined energy. This may be used to achieve convergence in an otherwise problematically converging system. The energy of a finite-T distribution is different from the T=0 value, but for small T a fair approximation of the zero-T energy is obtained by extrapolation. The extrapolation energy correction term is printed with the survey of the bonding energy in the output file. Check that this value is not too large. Build experience yourself how different settings may affect the outcomes. Note: this key is meant to help you overcome convergence problems, not to do finite-temperature research! Only the electronic distribution is computed T-dependent, other aspects are not accounted for!
InitialDensity
Type: Multiple Choice rho [rho, psi] 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 False 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 False This key prevents any internal automatic setting of the key DEGENERATE.
SpinFlip
Type: String 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 True 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 128 The code is vectorized and this key can be used to set the vector length
DensityPlot
Type: Non-standard block Plots of the density. Goes together with the Restart%DensityPlot and Grid keys.
Dependency
Type: Block Criteria for linear dependency of the basis and fit set
Basis
Type: Float 1e-08 Criteria for linear dependency of the basis: smallest eigenvalue of the overlap matrix of normalized Bloch functions.
Core
Type: Float 0.98 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 1e-05 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 5e-06 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 Parameters for the DIIS procedure to obtain the SCF solution
Adaptable
Type: Bool True Change automatically the value of dimix during the SCF.
CHuge
Type: Float 20.0 When the largest coefficient in the DIIS expansion exceeds this value, damping is applied
CLarge
Type: Float 20.0 When the largest DIIS coefficient exceeds this value, the oldest DIIS vector is removed and the procedure re-applied
Condition
Type: Float 1000000.0 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 0.2 Mixing parameter for the DIIS procedure
NCycleDamp
Type: Integer 1 Number of initial iterations where damping is applied, before any DIIS is considered
NVctrx
Type: Integer 20 Maximum number of DIIS expansion vectors
Variant
Type: Multiple Choice DIIS [DIIS, LISTi, LISTb, LISTd] 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 Density-Of-States (DOS) options
DeltaE
Type: Float 0.005 Hartree 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 False Whether or not to calculate the density of states.
Energies
Type: Integer Number of equidistant energy-values for the DOS grid. This keyword supersedes the ‘DeltaE’ keyword.
File
Type: String Write the DOS (plain text format) to the specified file instead of writing it to the standard output.
IntegrateDeltaE
Type: Bool True 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 Hartree User defined upper bound energy (with respect to the Fermi energy)
Min
Type: Float Hartree User defined lower bound energy (with respect to the Fermi energy)
StoreCoopPerBasPair
Type: Bool False Calculate the COOP (crystal orbital overlap population).
DosBas
Type: Non-standard block Used to specify the fragment basis for the DOS.
EffectiveMass
Type: Block 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 False Compute the EffectiveMass.
KPointCoord
Type: Float List 1/Bohr True Coordinate of the k-points for which you would like to compute the effective mass.
NumAbove
Type: Integer 1 Number of bands to take into account above the Fermi level.
NumBelow
Type: Integer 1 Number of bands to take into account below the Fermi level.
StepSize
Type: Float 0.001 Size of the step taken in reciprocal space to perform the numerical differentiation
EFG
Type: Block 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 False Compute the EFG tensor (for nuclear quadrupole interaction).
EField
Type: Block Include a homogeneous, static, electric field in the z-direction (only possible for 0D, 1D or 2D periodic systems)
Ez
Type: Float 0.0 Strength of the electric field, in units as selected with the EField unit key.
unit
Type: Multiple Choice Volt/Angstrom [Volt/Angstrom, a.u., Volt/Bohr, Volt/meter] Unit of the electric field Ez
EigThreshold
Type: Float 0.01 Threshold for printing the eigenvectors coefficients (Print Eigens)
ElectronHole
Type: Block 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 Which occupied band shall be depopulated.
SpinIndex
Type: Integer Defines the spin of the shifted electron (1 or 2).
EmbeddingPotential
Type: Block 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 Name of the file containing the embedding potential.
PotentialName
Type: String Name of variable containing the potential.
EnforcedSpinPolarization
Type: Float 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 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 False 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 Technical parameter used in determining the Fermi energy, which is carried out at each cycle of the SCF procedure.
Delta
Type: Float 0.0001 Convergence criterion: upper and lower bounds for the Fermi energy and the corresponding integrated charge volumes must be equal within delta.
Eps
Type: Float 1e-10 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 15 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 2 Number of stars of K-vectors for which the form factors are computed
Fragment
Type: Block True Defines a fragment. You can define several fragments for a calculation.
AtomMapping
Type: Non-standard block 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 Filename of the fragment. Absolute path or path relative to the executing directory.
Labels
Type: Non-standard block This gives the possibility to introduce labels for the fragment orbitals. See examples.
FuzzyPotential
Type: Non-standard block Atomic (fuzzy cell) based, external, electric potential. See example.
Grid
Type: Block Options for the regular grid used for plotting (e.g. density plot). Used ICW the restart option.
ExtendX
Type: Float 0.0 Bohr 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 0.0 Bohr 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 0.0 Bohr 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 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 coarse [coarse, medium, fine] The default regular grids.
UserDefined
Type: Non-standard block Once can define the regular grid specification in this block. See example.
GridBasedAIM
Type: Block Invoke the ultra fast grid based Bader analysis.
Enabled
Type: Bool False Invoke the ultra fast grid based Bader analysis.
Iterations
Type: Integer 40 The maximum number of steps that may be taken to find the nuclear attractor for a grid point.
SmallDensity
Type: Float 1e-06 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 False Whether the analysis is performed on the startup density (True) or on the final density (False).
GrossPopulations
Type: Non-standard block Partial DOS (pDOS) are generated for the gross populations listed under this key. See example.
HubbardU
Type: Block Options for Hubbard-corrected DFT calculations.
Enabled
Type: Bool False Whether or not to apply the Hubbard Hamiltonian
LValue
Type: String 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 True Whether or not to print the occupations during the SCF.
UValue
Type: String For each atom type specify the U value (in atomic units). A value of 0.0 is interpreted as no U.
Integration
Type: Block Options for the Voronoi numerical integration scheme. Deprecated. Use BeckeGrid instead.
AccInt
Type: Float 3.5 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 Becke [Becke, Voronoi] Choose the real-space numerical integration method. Note: the Voronoi integration scheme is deprecated.
KGrpX
Type: Integer 5 Absolute upper bound on the number of k-points processed together. This only affects the computational performance.
KSpace
Type: Block Options for the k-space integration (i.e. the grid used to sample the Brillouin zone)
Quality
Type: Multiple Choice Auto [Auto, GammaOnly, Basic, Normal, Good, VeryGood, Excellent] 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 Options for the regular k-space integration grid.
NumberOfPoints
Type: Integer List 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 Options for the symmetric k-space integration grid.
KInteg
Type: Integer 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 Regular [Regular, Symmetric] 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 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 0.0001 Hartree Lower bound energy (Shift-DeltaNeg)
DeltaPos
Type: Float 0.0001 Hartree Upper bound energy (Shift+DeltaPos)
Shift
Type: Float 0.0 Hartree The energy bias with respect to the Fermi level.
MolecularNMR
Type: Block Options for the calculations of the NMR shielding tensor for molecules, excluding periodic systems. Implements the Schreckenbach method like ADF.
Enabled
Type: Bool False Compute NMR shielding.
MultiSecantConfig
Type: Block Parameters for the Multi-secant SCF convergence method.
CMax
Type: Float 20.0 Maximum coefficient allowed in expansion
InitialSigmaN
Type: Float 0.1 This is a lot like a mix factor: bigger means bolder
MaxSigmaN
Type: Float 0.3 Upper bound for the SigmaN parameter
MaxVectors
Type: Integer 20 Maximum number of previous cycles to be used
MinSigmaN
Type: Float 0.01 Lower bound for the SigmaN parameter
NEGF
Type: Block Options for the NEGF (non-equilibrium green function) transport calculation.
AlignChargeTol
Type: Float 0.1 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 Band result file (.rkf) corresponding to the alignment calculation.
Alpha
Type: Float 1e-05 A charge error needs to be translated in a potential shift. DeltaV = alpha * DeltaQ
ApplyShift1
Type: Bool True Apply the main shift, obtained from comparing matrix elements in the leads with those from the tight-binding run. Strongly recommended.
ApplyShift2
Type: Bool True Apply the smaller alignment shift. This requires an extra alignment run. Usually this shift is smaller.
AutoContour
Type: Bool True Use automatic contour integral.
BiasPotential
Type: Float 0.0 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 1 See text. Only relevant with NonEqDensityMethod equal 2 or 3.
CDIIS
Type: Bool False Make the normal DIIS procedure aware of the align charge error
CheckOverlapTol
Type: Float 0.01 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 good [basic, normal, good, verygood] 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 -1.0 The energy interval for the contour grid. Defaults depends on the contour quality
DERealAxisInt
Type: Float -1.0 The energy interval for the real axis grid. Defaults depends on the contour quality.
DeltaPhi0
Type: Float 0.0 Undocumented.
DeltaPhi1
Type: Float 0.0 Undocumented.
DoAlignment
Type: Bool False 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 5.0 eV The maximum energy for the transmission grid (with respect to the Fermi level of the lead)
EMin
Type: Float -5.0 eV The minimum energy for the transmission grid (with respect to the Fermi level of the lead)
Eta
Type: Float 1e-05 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 True Whether or not to ignore the outer layer.
KT
Type: Float 0.001 k-Boltzman times temperature.
LeadFile
Type: String File containing the tight binding representation of the lead.
NE
Type: Integer 100 The number of energies for the transmission energy grid.
NonEqDensityMethod
Type: Integer 1 See text.
SGFFile
Type: String The result from the SGF program. Contains the Fermi energy of the lead.
YContourInt
Type: Float 0.3 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 1e-05 The non-Equilibrium density is calculated near the real axis.
NewResponse
Type: Block 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 5.0 eV 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 t 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 0.001 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 0.0 eV Energy shift of the virtual crystal orbitals.
FreqHigh
Type: Float 3.0 eV Upper limit of the frequency range for which response properties are calculated (omega_{high}).
FreqLow
Type: Float 1.0 eV Lower limit of the frequency range for which response properties are calculated. (omega_{low})
NFreq
Type: Integer 5 Number of frequencies for which a linear response TD-CDFT calculation is performed.
NewResponseKSpace
Type: Block Modify the details for the integration weights evaluation in reciprocal space for each single-particle transition. Only influencing the NewResponse code.
Eta
Type: Float 1e-05 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 3 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 Details for the linear-response self-consistent optimization cycle. Only influencing the NewResponse code.
Bootstrap
Type: Integer 0 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 True 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 False 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 0.001 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 True In case the DIIS method is not working, one can switch to plain mixing by setting DIIS to false.
LowFreqAlgo
Type: Bool True 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 0.2 Mixing value for the SCF optimization.
NCycle
Type: Integer 20 Number of SCF cycles for each frequency to be evaluated.
XC
Type: Integer 1 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 Options for the calculations of the NMR shielding tensor.
Correction_r
Type: Bool True Undocumented.
Enabled
Type: Bool False Compute NMR shielding.
MS0
Type: Float 0.01 Undocumented.
NMRAtom
Type: Integer 0 The index of the atom atom (in input order) for which NMR should be computed.
Numeric
Type: Bool False Undocumented.
Original
Type: Bool False Undocumented.
Print_jp
Type: Bool Print paramagnetic current.
SuperCell
Type: Bool True This is the switch between the two methods, either the super cell (true), or the single-dipole method (false)
Test
Type: Bool Key for printing all intrinsic tensors.
Test_E
Type: Bool Test of energy levels.
Test_S
Type: Bool Test of overlap matrix.
UseSharedMemory
Type: Bool True Whether or not to use shared memory in the NMR calculation.
NOCVdRhoPlot
Type: Non-standard block Goes together with the Restart%NOCVdRhoPlot and Grid keys. See example.
NOCVOrbitalPlot
Type: Non-standard block Goes together with the Restart%NOCVOrbitalPlot and Grid keys. See example.
NuclearModel
Type: Multiple Choice PointCharge [PointCharge, Gaussian, Uniform] 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 50 Number of outward (parabolic) integration points (for elliptical integration of the electrostatic interaction)
NumericalQuality
Type: Multiple Choice Normal [Basic, Normal, Good, VeryGood, Excellent] 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 80 Number of angular (elliptic) integration points (for elliptical integration of the electrostatic interaction)
Occupations
Type: Non-standard block 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 Options for the old TD-CDFT implementation.
Berger2015
Type: Bool False 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 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 0.001 The first convergence criterion for the change in the fit coefficients for the fit functions, when fitting the density.
CNVJ
Type: Float 0.001 the second convergence criterion for the change in the fit coefficients for the fit functions, when fitting the density.
Ebndtl
Type: Float 0.001 Hartree 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 False If true, the response function will be calculated using the old TD-CDFT implementation
Endfr
Type: Float 3.0 eV The upper bound frequency of the frequency range over which the dielectric function is calculated
Isz
Type: Integer 0 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 0 integer for printing yxc-tensor (see http://aip.scitation.org/doi/10.1063/1.1385370). 0 = not printed, 1 = printed.
NewVK
Type: Bool 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 5 the number of frequencies for which a linear response TD-CDFT calculation is performed.
QV
Type: Bool 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 0.0 eV energy shift for the virtual crystal orbitals.
Static
Type: Bool 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 1.0 eV is the lower bound frequency of the frequency range over which the dielectric function is calculated.
OrbitalPlot
Type: Non-standard block Goes together with the Restart%OrbitalPlot and Grid keys. See Example.
OverlapPopulations
Type: Non-standard block Overlap population weighted DOS (OPWDOS), also known as the crystal orbital overlap population (COOP).
PEDA
Type: Bool False If present in combination with the fragment block, the decomposition of the interaction energy between fragments is invoked.
PEDANOCV
Type: Block Options for the decomposition of the orbital relaxation (pEDA).
EigvalThresh
Type: Float 0.001 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 False If true in combination with the fragment blocks and the pEDA key, the decomposition of the orbital relaxation term is performed.
PeriodicSolvation
Type: Block Additional options for simulations of periodic structures with solvation.
NStar
Type: Integer 4 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 False 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 True Whether or not the COSMO point should be symmetrized
PopThreshold
Type: Float 0.01 Threshold for printing Mulliken population terms. Works with ‘Print orbpop’
PotentialNoise
Type: Float 0.0001 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 True 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.
PropertiesAtNuclei
Type: Non-standard block 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 Options for the logarithmic radial grid of the basis functions used in the subprogram Dirac
NR
Type: Integer 3000 Number of radial points. With very high values (like 30000) the Dirac subprogram may not converge.
RMax
Type: Float 100.0 Bohr Upper bound of the logarithmic radial grid
RMin
Type: Float 1e-06 Bohr Lower bound of the logarithmic radial grid
Relativity
Type: Block Options for relativistic effects.
Level
Type: Multiple Choice None [None, Scalar, Spin-Orbit] 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 Goes together with Restart%ResponseInducedDensityPlot and Grid.
Restart
Type: Block Tells the program that it should restart with the restart file, and what to restart.
DensityPlot
Type: Bool False Goes together with the DensityPlot block and Grid blocks
File
Type: String Name of the restart file.
NOCVOrbitalPlot
Type: Bool False Goes together with the NOCVOrbitalPlot and Grid blocks.
NOCVdRhoPlot
Type: Bool False Goes together with the NOCVdRhoPlot and Grid blocks.
OrbitalPlot
Type: Bool False Goes together with the OrbitalPlot and Grid
ResponseInducedDensityPlot
Type: Bool False Goes together with the ResponseInducedDensityPlot and Grid blocks.
SCF
Type: Bool False Continue the SCF procedure using the orbital coefficients and occupations from the restart file.
UseDensityMatrix
Type: Bool False 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 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.
AtomDepQuality
Type: Non-standard block One can define a different fit-set quality for each atom. The syntax for this free block is ‘iAtom quality’, where iAtom is the index of the atom in input order.
DependencyThreshold
Type: Float 0.001 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 Normal [VeryBasic, Basic, Normal, Good, VeryGood, Excellent] 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 Normal [VeryBasic, Basic, Normal, Good, VeryGood, Excellent] Accuracy of numerical integration and thresholds of the RI procedure.
Save
Type: String True 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 Controls technical SCF parameters.
Eigenstates
Type: Bool 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 300 The maximum number of SCF iterations to be performed.
Method
Type: Multiple Choice DIIS [DIIS, MultiSecant] 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 0.075 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 If present, evaluate the charge density from the P-matrix. See also the key Eigenstates.
Rate
Type: Float 0.99 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 0.05 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 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 Criterion for negligibility of tails in the construction of Bloch sums. Default depends on Accuracy.
DMadel
Type: Float 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 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 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 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 With this key you can select atoms. This has an effect on a few of options, like NMR and EFG.
Skip
Type: String True Skip the specified part of the Band calculation (expert/debug option).
SoftConfinement
Type: Block 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 Bohr Explicitely specify the delta parameter of the Fermi-Dirac function (if not specified, it will be 0.1*Radius).
Quality
Type: Multiple Choice Auto [Auto, Basic, Normal, Good, VeryGood, Excellent] 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 Bohr Explicitely specify the radius parameter of the Fermi-Dirac function.
Solvation
Type: Block Options for the COSMO (Conductor like Screening Model) solvation model.
CVec
Type: Multiple Choice EXACT [EXACT, FITPOT] 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 Select the algorithm to determine the charges.
Conv
Type: Float 1e-08 Charge convergence threshold in iterative COSMO solution.
Corr
Type: Bool True Correct for outlying charge.
Iter
Type: Integer 1000 Maximum number of iterations to solve COSMO equations.
Method
Type: Multiple Choice CONJ [CONJ, INVER] 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 False Use the Conductor like Screening Model (COSMO) to include solvent effects.
Radii
Type: Non-standard block 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 VAR [VAR, PERT, NONE] Determine the point charges either Variational (VAR) or after the SCF as a Perturbation (PERT).
Solvent
Type: Block Solvent details
Del
Type: Float Del is the value of Klamt’s delta_sol parameter, only relevant in case of Klamt surface.
Emp
Type: Float Emp is the empirical scaling factor x for the energy scaling.
Eps
Type: Float User-defined dielectric constant of the solvent (overrides the Eps value of the solvent defined in ‘Name’)
Name
Type: Multiple Choice Water [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] Name of a pre-defined solvent. A solvent is characterized by the dielectric constant (Eps) and the solvent radius (Rad).
Rad
Type: Float Angstrom User-defined radius of the solvent molecule (overrides the Rad value of the solvent defined in ‘Name’).
Surf
Type: Multiple Choice Delley [Delley, Wsurf, Asurf, Esurf, Klamt] 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 Options for Solvation Model 12 (SM12).
ARO
Type: Float 0.0 Square of the fraction of non-hydrogen atoms in the solvent that are aromatic carbon atoms (carbon aromaticity)
Acid
Type: Float 0.82 Abraham hydrogen bond acidity parameter
Base
Type: Float 0.35 Abraham hydrogen bond bacicity parameter
BornC
Type: Float 3.7 Coulomb constant for General Born Approximation
BornRadiusConfig
Type: Block
MaxCellDistance
Type: Float 30.0 Bohr Max distance from the centra cell used when computing the Born radii for periodic systems
PointsPerBohr
Type: Integer 10
UseLegendreGrid
Type: Bool True
Chgal
Type: Float 2.474 Exponential of Pauli’s bond order
Cust
Type: String Custom solvent input
Debug
Type: String Prints a lot of information about every pass on CDS and ENP code, keywords: ENP, CDS
EPS
Type: Float 78.36 The dielectric constant
Enabled
Type: Bool False Whether to use the Solvation Model 12 (SM12) in the calculation.
HALO
Type: Float 0.0 Square of the fraction of non-hydrogen atoms in the solvent molecule that are F, Cl, or Br (electronegative halogenicity)
Kappa
Type: Float 0.0 Factor for Debye screening
PostSCF
Type: Bool False Whether to apply the solvation potential during the SCF or only calculate the solvation energy after the SCF.
PrintSM12
Type: Bool False Prints out an in-depth breakdown of solvation energies
RadSolv
Type: Float 0.4 The radius distance between the solute and solvent
Ref
Type: Float 1.3328 Refractive index of solvent
Solv
Type: Multiple Choice WATER [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] List of predefined solvents
Tens
Type: Float 103.62 Macroscopic surface tension of the solvent at the air/solvent interface at 298K (cal*mol^-1*Ang^-2)
TopologicalExtrapolation
Type: Block Method to extrapolate the long range Coulomb potential, needed for periodic calculations
FirstCell
Type: Integer 5 First cell for the topological extrapolation of the long range part of the Coulomb Potential.
LastCell
Type: Integer 10 Last cell for the topological extrapolation of the long range part of the Coulomb Potential.
Order
Type: Integer 3 Order of the topological extrapolation of the long range part of the Coulomb Potential.
StopAfter
Type: String BAND Specifies that the program is stopped after execution of a specified program-part (subroutine).
StoreHamAsMol
Type: Bool False Undocumented, used for (at least) NEGF.
StoreHamiltonian
Type: Bool Undocumented.
StoreHamiltonian2
Type: Bool False determine the tight-binding representation of the overlap an fock matrix. Used for (at least) NEGF.
StrainDerivatives
Type: Block Undocumented.
Analytical
Type: Bool Whether or not to use analytical strain derivatives. By default this is determined automatically, and used if possible.
AnalyticalElectrostatic
Type: Bool False Undocumented.
Analyticalkinetic
Type: Bool False Undocumented.
Analyticalpulay
Type: Bool False Undocumented.
Analyticalxc
Type: Bool False Undocumented.
Cellpartitiondelta
Type: Float 4.0 Undocumented.
Cellpartitioninterpolationcubic
Type: Bool False Undocumented.
Cellpartitioninterpolationmesh
Type: Integer 100 Undocumented.
Cellpartitionversion
Type: Integer 2 Undocumented.
Celltopoorder
Type: Integer 20 Undocumented.
Centralizenaturallsg
Type: Bool False Undocumented.
Coreorthoption
Type: Integer 2 Undocumented.
Fitrho0numintextrarad
Type: Integer 0 Undocumented.
Fitrho0prune
Type: Bool True Undocumented.
Interpolatecellpartition
Type: Bool False Undocumented.
Kinviadagger
Type: Bool False Undocumented.
Lmaxmultipoleexpansion
Type: Integer 4 Undocumented.
Naiveelstat
Type: Bool False Undocumented.
Numericaldefdef
Type: Bool True Undocumented.
Numericaldefdeflong
Type: Bool False Undocumented.
Numintextral
Type: Integer 0 Undocumented.
Numintextrarad
Type: Integer 0 Undocumented.
Pairgridlowerangularorder
Type: Integer 5 Undocumented.
Pairgridradpointsincrease
Type: Integer 0 Undocumented.
Partitionfunctiontol
Type: Float 1e-08 Undocumented.
Prunelatticesummedgrid
Type: Bool True Undocumented.
Reduceaccuracylsg
Type: Bool False Undocumented.
Renormalizechargefitrho0
Type: Bool False Undocumented.
Shiftmultipoleorigin
Type: Bool True Undocumented.
Simplelatticesummedgrid
Type: Bool False Undocumented.
Skipinlgwsmodule
Type: Bool True Undocumented.
Subtractatomicxc
Type: Bool False Undocumented.
Usesymmetry
Type: Bool False Undocumented.
Usevstrainderrho
Type: Bool False Undocumented.
atomradiuslsg
Type: Float 0.0 Undocumented.
fitrho0numintextral
Type: Integer 0 Undocumented.
SubSymmetry
Type: Integer List The indices of the symmetry operators to maintain.
Tails
Type: Block Ignore function tails.
Bas
Type: Float 1e-06 Cut off the basis functions when smaller than the specified threshold.
Title
Type: String Title of the calculation, which will be printed in the output file.
Unrestricted
Type: Bool False Controls wheather Band should perform a spin-unrestricted calculation. Spin-unrestricted calculations are computationally roughly twice as expensive as spin-restricted.
UnrestrictedOnlyReference
Type: Bool False Undocumented.
UnrestrictedReference
Type: Bool False Undocumented.
UnrestrictedStartup
Type: Bool False Undocumented.
UseSymmetry
Type: Bool True Whether or not to exploit symmetry during the calculation.
XC
Type: Block Exchange Correlation functionals
DFTHalf
Type: Block 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 True Use the DFT-1/2 method for the atom-type specified in this block.
AtomType
Type: String Atom-type to use. You can activate all atom-types by specifying ‘All’.
IonicCharge
Type: Float 0.5 The amount of charge to be removed from the atomic HOMO.
ScreeningCutOffs
Type: Float List [0.0, 1.0, 2.0, 3.0, 4.0, 5.0] Bohr 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 False Whether the DFT-1/2 method will be used.
Prepare
Type: Bool False 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 True 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 0.382 K parameter for the GLLB functionals. See equation (20) of the paper.
diracgga
Type: String GGA for the dirac .
dispersion
Type: String DEFAULT The dispersion correction model to be used.
gga
Type: String NONE GGA XC functional.
lda
Type: String VWN LDA XC functional.
libxc
Type: String NONE Functional using the LicXC library.
libxcdensitythreshold
Type: Float 1e-10 Density threshold for LibXC functionals.
metagga
Type: String NONE MetaGG XC functional.
model
Type: String LB94 Model potential. The possible choices are LB94, GLLB-SC, BGLLB-VWN, and BGLLB-LYP
spinorbitmagnetization
Type: String collinearz Type of Spin-Orbit magnetization.
tb_mbjafactor
Type: Float -1.23456789 a parameter for the TB-MBJ model potential.
tb_mbjbfactor
Type: Float -1.23456789 b parameter for the TB-MBJ model potential..
tb_mbjcfactor
Type: Float -1.23456789 c parameter for the TB-MBJ model potential..
tb_mbjefactor
Type: Float -1.23456789 e parameter for the TB-MBJ model potential..
usexcfun
Type: Bool False Whether ot not the XCFun library should be used.
xcfun
Type: Bool False Functional for the XCFun library.
ZlmFit
Type: Block Options for the density fitting scheme ‘ZlmFit’.
AllowBoost
Type: Bool True 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.
AtomDepQuality
Type: Non-standard block One can specify different ZlmFit-quality for different atoms, The syntax for this free block is ‘iAtom quality’, where iAtom is the index of the atom in input order. For the atoms that are not present in the AtomDepQuality sub-block, the quality defined in the Quality key will be used.
DensityThreshold
Type: Float 1e-07 Threshold below which the electron density is considered to be negligible.
FGaussianW
Type: Float 1.0 Only for 3D periodic systems. Width of the Gaussian functions replacing the S and P Zlms for Fourier transform.
FGridSpacing
Type: Float Only for 3D periodic systems. Spacing for the Fourier grid. By default, this depends on the quality.
FKSpaceCutOff
Type: Float Only for 3D periodic systems. Cut-off of the grid in k-space for the Fourier transform.
FirstTopoCell
Type: Integer 5 First cell for the topological extrapolation of the long range part of the Coulomb Potential.
LMargin
Type: Integer 4 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 10 Last cell for the topological extrapolation of the long range part of the Coulomb Potential.
NumStarsPartitionFun
Type: Integer 5 Number of cell stars to consider when computing the partition function.
OrderTopoTrick
Type: Integer 3 Order of the topological extrapolation of the long range part of the Coulomb Potential.
PartitionFunThreshold
Type: Float 0.0 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 Auto [Auto, Basic, Normal, Good, VeryGood, Excellent] 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.