Keywords¶

Links to manual entries¶

ams:

System

band:

Summary of all keywords¶

Engine Band¶

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

ContractedGaussians

Type: Non-standard block
Description: Definition of the contracted gaussians

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]
GUI name: Frozen core
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, STO/TZ2P, STO/SZ, STO/DZ, STO/DZP, STO/QZ4P, CORR/QZ6P, CORR/TZ3P, GTO/CC-PV5Z, GTO/DEF2-QZVPPD, GTO/CC-PV6Z, GTO/CC-PVQZ, GTO/CC-PVTZ, GTO/CC-PVDZ, GTO/DEF2-SVP, GTO/DEF2-TZVP, GTO/DEF2-TZVPP, GTO/DEF2-QZVP, GTO/AUG-CC-PVDZ, GTO/AUG-CC-PVTZ]
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, frompot]
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.

ModestCriterion

Type: Float
Default value: -1.0
Description: If this is specified band will consider the SCF converged if the error is below this criterion (after using the maximum number of iterations).

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.

SpinFlipEnabled

Type: Bool
Default value: Yes
Description: If set to False, the keys SpinFlip and SpinFlipRegion are ignored. Only useful/convenient when trying to compare in a script the effect of spin flip.

SpinFlipRegion

Type: String
Recurring: True
GUI name: Flip spin for region
Description: Specify here the region 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.

StartWithMaxSpinForSO

Type: Bool
Default value: No
Description: Same as the StartWithMaxSpin option. In case of spin-orbit band always used to split the potential. Now will use maxspin in case of SpinFlip. With this option it will always do that.

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

AllowBasisDependency

Type: Bool
Default value: Yes
Description: Project out the dependent part of the basis set (associated with small eigenvalues of the overlap matrix).

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: 0.8
Description: The program verifies that the frozen core approximation is reasonable, by checking the smallest eigen value of the overlap matrix of the core (Bloch) orbitals (which should ideally be one) is bigger than 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

CalcDOS

Type: Bool
Default value: Yes
GUI name: Calculate DOS
Description: Whether or not to calculate the density of states.

CalcPDOS

Type: Bool
Default value: No
GUI name: Calculate PDOS
Description: Whether or not to calculate the partial DOS (projections on basis functions). This can be significantly more expensive than calculating the total DOS

CalcPopulationAnalysis

Type: Bool
Default value: Yes
GUI name: Calculate Mulliken charges
Description: Whether or not to calculate the population analysis. Population analysis can become very expensive when there are many symmetry operators, such as in a super cell.

CompensateDeltaE

Type: Bool
Default value: Yes
Description: Only relevant when IntegrateDeltaE=yes. If set to true then after integrating each interval over DeltaE the result is divided by DeltaE, so that the unit is DOS.

DeltaE

Type: Float
Default value: 0.005
Unit: Hartree
GUI name: Delta E
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.

Energies

Type: Integer
Description: Number of equidistant energy-values for the DOS grid. This keyword is superseded by 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’

Excitations

Type: Block
Description: Excitation energies: UV/Vis

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.

RefinePostSCFFactor

Type: Integer
Description: Use a finer k-grid after the scf to calculate a refined fermi level. Makes only sense for metals. Works like DoubleCount. Use 1,2,3

FermiSurface

Type: Block
Description: Calculation of the Fermi surface for metals

Enabled

Type: Bool
Default value: No
GUI name: Calculate Fermi surface
Description: Calculate the Fermi surface if the system has no band gap (i.e. is a metal). The result can be visualized with amsbands.

KIntegForSymmetricKGrid

Type: Integer
Default value: -1
Description: If the (default) regular k-grid is used, a symmetric one is created to determine the Fermi surface. If this key is not specified an automatic value of kInteg is used. Odd values trigger quadratic interpolation.

NMesh

Type: Integer
Default value: 7
Description: Improves the matching of the interpolated quadratic surface. For better results it makes more sense to increases KIntegForSymmetricKGrid.

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.

FuzzyUnitCellGrid

Type: Block
Description: Undocumented.

AtomRadiusLSG

Type: Float
Default value: 0.0
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.

CentralizeNaturalLSG

Type: Bool
Default value: No
Description: Undocumented.

InterpolateCellPartition

Type: Bool
Default value: No
Description: Undocumented.

NumIntExtraL

Type: Integer
Default value: 0
Description: Undocumented.

NumIntExtraRad

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.

SimpleLatticeSummedGrid

Type: Bool
Default value: No
Description: Undocumented.

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: One can define the regular grid specification in this block. See example. Default unit is Bohr

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.

GW

Type: Block
Description: Instruct ADF to perform a G0W0 calculation.

AdaptiveMixing

Type: Float List
Description: Requests to use adaptive mixing instead of DIIS and sets the staring mixing parameter for mixing of Green’s function in case of self-consistency. Adapative mixing is recommended in case a qsGW calculation does not converge with DIIS. It is ignored in non-selfconsistent calculation and overwritten by DIIS when DIIS is also present.

AnalyticalIntegration

Type: Block
Description: Use analytical integration to calculate the self-energy. Very slow, unless the system is very small but useful to check the accuracy of the frequency integration

Enabled

Type: Bool
Default value: No
GUI name: analytical integration
Description: Enable the calculation of the GW quasi-particle energies via analytical integration.

Polarizability

Type: Multiple Choice
Default value: RPA
Options: [RPA, BSE]
Description: Sets the expression for the Polarizability used in the GW calculation. RPA is the Default and amounts to a standard GW calculation. BSE denotes screening in the Bethe-Salpeter-equation formalism.

PrintSpectralFunction

Type: Bool
Default value: No
Description: Plot the self-energy as a function of frequency. Automatically done in case of analytical continuation. However, this is expensive in the analytical integration formalism.

SpectralFunctionResolution

Type: Integer
Default value: 800
Description: Number of points at which spectral function is evaluated.

TDA

Type: Bool
Default value: No
Description: Solve the linear response equations in the Tamm-Dancoff approximation.

eta

Type: Float
Default value: 0.001
Description: Artificial (positive) broadening parameter for evaluation of self-energy in analytical integration. Ideally should be as small as possible but this might lead to convergence issues in partially self-consistent approaches. In this case, a value of up to 0.1 is possible.

Converge

Type: Block
Description: Sets convergence criteria for the GW calculation in self-consistent case

Density

Type: Float List
Default value: [1e-08, 1e-05]
Description: First Criterion for self-consistency procedure to terminate. Criterion is the trace of the density matrix. Ignored in non-selfconsistent Calculation and in eigenvalue self-consistent GW It is possible to run a qsGW calculation with an inner SCF loop which updates the static part of the elf-energy only. This can be useful to accelerate the convergence in case linear mixing is used. It is not recommended to use linear mixing, so it is also not recommended to use that inner loop as well. The second number in this list specifies the convergence criterion for the inner SCF loop.

HOMO

Type: Float
Default value: 0.003
Unit: eV
GUI name: HOMO energy convergence
Description: Criterion for self-consistency procedure to terminate. The self-consistent GW calculation terminates, when the difference between the HOMO QP energies between 2 consecutive iterations is below this number. The LUMO energy converged faster than the HOMO energy so when the HOMO energy is converged according to this criterion, the LUMO energy will be converged as well. In non-selfconsistent Calculation, this criterion is ignored.

DIIS

Type: Integer
Default value: 10
Description: Requests to use DIIS. This is the Default. Number of expansion coefficients can be requested as well. Ignored in non-selfconsistent calculation

Enabled

Type: Bool
Default value: No
GUI name: Calculate GW quasi-particle energies
Description: Enable the calculation of the GW quasi-particle energies.

FixedGrids

Type: Bool
Default value: No
Description: In a self-consistent GW calculation, do not recalculate Grids. Can be useful in case of convergence problems. Only relevant for qsGW and qsGW0. In case of evGW and evGW0, the grids are always kept fixed.

LinearMixing

Type: Float List
Description: Requests to use linear mixing instead of DIIS and sets the mixing parameter for linear mixing of Green’s function in case of self-consistency. It is ignored in non-selfconsistent calculation and overwritten by DIIS when DIIS is also present.

LinearizeQPequations

Type: Bool
Default value: No
Description: Instead of solving the non-linear QP equations in a G0W0 (or evGW calculation) by bisection exactly, linearize them by first-order Taylor expansion. This is not recommended since it does not save computational time when used together with analytical continuation (as implemented in AMS). It might however be useful for benchmarking or for validating results. If the results os the linearization differ by a lot (for instance, more than 0.1 eV in frontier QP energies) from the non-linearized results, this might indicate that the GW calculation is not reliable.

OffDiagonalEFermi

Type: Bool
Default value: No
Description: Analytically continue the off-diagonal elements of the KSF2 qsGW Hamiltonian at the Fermi-energy instead of omega=0. Typically leads to slightly lower QP energies, i.e. higher ionization potentials. The HOMO-LUMO gaps are typically not affected.

PrintAllSolutions

Type: Bool
Default value: No
Description: Print out all solutions for all requested states. Detects multiple solutions of the QP equations.

QPHamiltonian

Type: Multiple Choice
Default value: KSF2
Options: [KSF1, KSF2, SRG, LQSGW]
Description: The quasi-particle Hamiltonian can be constructed in different ways. KSF1 refers to the original construction by Kotani, Van Schilfgaarde anf Faleev (KSF) which is also implemented in TURBOMOLE. KSF2 refers to an alternative construction by KSF. KSF1 is not recommended since it is numerically less stable than KSF2. The results are typically very similar. The QP energies at which the matrix elements are evaluated can be tweaked further, see the two subsequent keys: However, KSF2 is recommended since it typically leads to QP energies with the best agreement with experiment. Ignored when not a quasi-particle self-consistent GW calculation is performed

ScissorShift

Type: Bool
Default value: No
Description: Only calculate the HOMO and LUMO QP energies and shift the remaining QP energies by the same amount. This is a rather crude approximation and not recommended. It might again be useful for benchmarking purposes.

SelfConsistency

Type: Multiple Choice
Default value: G0W0
Options: [G0W0, EVGW0, EVGW, QSGW0, QSGW]
Description: Sets the level of self-consistency in a GW calculation. G0W0 calculates a one-shot, perturbative correction to the KS eigenvalues. In evGW and evGW0, the quasi-particle energies are updated until self-consistency is reached. evGW0 requests that the Green’s function is evaluated self-consistently but not the screened interaction. In qsGW, the density is updated as well, however, the self-energy is mapped to a static effective potential and the Dyson equation is solved by diagonalization instead of inversion. The results of a qsGW are independent of the choice of the underlying exchange-correlation functional and are usually the most accurate ones. The same is done in qsGW0, but the screened interaction is not updated.

SelfEnergy

Type: Multiple Choice
Default value: GW
Options: [HF, GW, G3W2, SOSEX, GWGamma, G3W2dynamic]
Description: Controls the form of the self-energy. GW is the default and corresponds to the standard GW calculation. G3W2 is a GW calculation plus a perturbative second-order statically screened exchange correction (second order expansion in the self-energy). Note, that there the self-energy is always static.

nIterations

Type: Integer List
Default value: [10]
GUI name: Number of iterations
Description: The maximum number of iterations within the (partially or fully) self-consistent GW calculation has to converge. Ignored when Formalism is set to G0W0

nLowest

Type: Integer
Default value: 1
GUI name: N Lowest
Description: Number of lowest occupied QP levels to be evaluated, overwrites nStates’

nStates

Type: Integer
Default value: 5
GUI name: N states
Description: Number of Quasiparticle States to be printed to output. The default is 5 states which in this case means that min(5, Number of particle states) occupied and min(5, Number of hole states) hole states are printed. The whole list of states can be printed by setting this parameter to -1’

preconditionQSGW

Type: Bool
Default value: No
Description: If true, the QSGW equations are solved but prior to each diagonalization, i.e. a G0W0 calculation is performed to find the optimal QP energies at which to analytically continue the self-energy. This is in principle a more consistent construction than KSF1 or KSF2 since the diagonal elements are consistent with G0W0. In KSF1 and KSF2, the diagonal elements are evaluated at the QP energies from the previous iteration which is equivalent to a zeroth-order Taylor expansion of the diagonal elements around the previous QP energies.Enabling this option typically leads to slightly lower QP energies.

HubbardU

Type: Block
Description: Options for Hubbard-corrected DFT calculations.

Atom

Type: Block
Recurring: True
Description: Specify Hubbard parameters (U,l) for a certain element

Element

Type: String
Description: Name of the element, such as Cu or Zn

LValue

Type: Multiple Choice
Default value: s
Options: [s, p, d, f]
Description: L value of the shell to apply the Hubbard model to

UValue

Type: Float
Default value: 0.0
Unit: Hartree
Description: Hubbard U value.

PrintOccupations

Type: Bool
Default value: Yes
Description: Whether or not to print the occupations during the SCF.

Region

Type: Block
Recurring: True
Description: Specify Hubbard parameters (U,l) for all atoms in a certain region

LValue

Type: Multiple Choice
Default value: s
Options: [s, p, d, f]
Description: L value of the shell to apply the Hubbard model to

Name

Type: String
Description: Name of the region

UValue

Type: Float
Default value: 0.0
Unit: Hartree
Description: Hubbard U value.

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.

MBPT

Type: Block
Description: Technical aspects of the MP2 algorithm.

Dependency

Type: Bool
Default value: Yes
Description: If true, to improve numerical stability, almost linearly-dependent combination of basis functions are removed from the Green’s function that are used in the MBPT equations. Disabling this key is strongly discouraged. Its value can however be changed. The key to adjust this value is RiHartreeFock%DependencyThreshold

ExcludeCore

Type: Bool
Description: If active, excludes core states from the calculation of the optimal imaginary time and frequency grids. The core states are still included in all parts of the calculations. In case a frozen care calculation is performed, this key is ignored. For MP2 and double hybrid calculation, it defaults to false. For RPA and GW calculations, it defaults to true.

FitSetQuality

Type: Multiple Choice
Default value: Auto
Options: [Auto, VeryBasic, Basic, Normal, Good, VeryGood]
Description: Specifies the fit set to be used in the MBPT calculation. ‘Normal’ quality is generally sufficient for basis sets up to and including TZ2P. For larger basis sets (or for benchmarking purposes) a ‘VeryGood’ fit set is recommended. Note that the FitSetQuality heavily influences the computational cost of the calculation. If not specified or ‘Auto’, the RIHartreeFock%FitSetQuality is used.

Formalism

Type: Multiple Choice
Default value: Auto
Options: [Auto, RI, LT, All]
Description: Specifies the formalism for the calculation of the MP2 correlation energy. ‘LT’ means Laplace Transformed MP2 (also referred to as AO-PARI-MP2), ‘RI’ means that a conventional RI-MP2 is carried out. If ‘Auto’, LT will be used in case of DOD double hybrids and SOS MP2, and RI will be used in all other cases. ‘All’ means that both RI and LT formalisms are used in the calculation. For a RPA or GW calculation, the formalism is always LT, irrespective of the formalism specified with this key.

FrequencyGridType

Type: Multiple Choice
Default value: LeastSquare
Options: [LeastSquare, GaussLegendre]
Description: Use Gauss-legendre grid for imaginary frequency integration in RPA and GW calculations instead of the usually used Least-Square optimized ones. Has the advantage that it can be systematically converged and an arbitrary number of grid points can be used. Typically more grid points will be needed to get the same level of accuracy. However, the convergence of the results with the size of the grid can be more systematic. These grids can only be used when Formalism is set to RI.

IntegrationQuality

Type: Multiple Choice
Options: [VeryBasic, Basic, Normal, Good, VeryGood]
Description: Specifies the integration quality to be used in the MBPT calculation. If not specified, the RIHartreeFock%IntegrationQuality is used.

SigmaFunctionalParametrization

Type: Multiple Choice
Default value: S1re
Options: [W1, W2, S1, S2, S1re]
Description: Only relevant if a sigma-functional calculation is performed. Possible choices for the parametrization of the sigma-functional. Not all options are supported for all functionals.

ThresholdQuality

Type: Multiple Choice
Options: [VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
Description: Controls the distances between atomic centers for which the product of two basis functions is not fitted any more. Especially for spatially extended, large systems, ‘VERYBASIC’ and ‘BASIC’ can lead to large computational savings, but the fit is also more approximate. If not specified, the RIHartreeFock%ThresholdQuality is used.

UseScaledZORA

Type: Bool
Default value: Yes
Description: If true, use the scaled ZORA orbital energies instead of the ZORA orbital energies in the MBPT equations.

frozencore

Type: Bool
Default value: No
Description: Freeze core states in correlation part of MBPT calculation

nCore

Type: Integer
Default value: 0
GUI name: Number of core levels
Description: Number of core states which will be excluded from the correlated calculation. Will be ignored if frozencore is false. In case nothing is specified, the number of core levels will be determined automatically. Needs to be smaller than the number of occupied states.

nFrequency

Type: Integer
Default value: 12
GUI name: Number of frequency points
Description: Number of imaginary frequency points. This key is only relevant for RPA and GW and will be ignored if used in an AO-PARI-MP2 calculation. 12 Points is the default for a RPA calculation. It is technically possible to use a different number of imaginary frequency points than for imaginary time. The maximum number of points which can be requested for imaginary frequency integration is 42. Important note: The computation time and memory requirements roughly scale linearly with the number of imaginary frequency points. However, memory can be an issue for RPA and GW when the number of imaginary frequency points is high. In case a job crashes, it is advised to increase the number of nodes since the necessary memory distributes over all nodes.

nFrequencyG3W2

Type: Integer
Default value: 32
GUI name: Number of frequency points for G3W2 integration
Description: Number of imaginary frequency points for G3W2 integration

nLambda

Type: Integer
Default value: 1
GUI name: Number of lambda points
Description: Size of coupling constant integration grid for SOSEX variants in RPA. Default is 4 points

nTime

Type: Integer
GUI name: Number of time points
Description: Number of imaginary time points (only relevant in case the Laplace Transformed (LT) formalism is used). In the many-body-perturbation theory module in ADF, the polarizability (or Kohn-Sham density response function) is evaluated in imaginary time to exploit sparsity in the AO basis. For MP2, this is often referred to as a Laplace transform. For MP2, 9 points are the default. This is a safe choice, guaranteeing accuracies higher than 1 Kj/mol for most systems (For many simple organic systems, 6 points are sufficient for good accuracy). Only for systems with a very small HOMO-LUMO gap or low-lying core states (heavy elements starting from the 4th row of the periodic table) more points might be necessary. In principle, the same considerations apply for RPA and GW as well, however, the accuracy requirements are somewhat higher and 12 point are the default for RPA. In a GW calculation, the number of points is adjusted according to the numerical quality. Using less than 9 points is strongly discouraged except for the simplest molecules. In ADF2019, it can happen that the algorithm determining the imaginary time grid does not converge. In this case, the usual reason is that the number of points is too small and more points need to be specified. Starting from AMS2020, this does not happen any more. In case the imaginary time grid does not converge, the number of points is automatically adjusted until it does. The computation time of AO-PARI-MP2, RPA, and GW scales linearly with the number of imaginary time points.

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-Boltzmann 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.

NeutralizingDensity

Type: Multiple Choice
Default value: None
Options: [None, rho(atoms), rho(valence/atoms), rho(neutralizing/atoms), rho(homogeneous)]
Description: For charged systems an artificial compensating density can be used to make it neutral again. This fictitious density only affects the Coulomb potential. For charged periodic systems neutralization is required, as otherwise the Coulomb potential diverges.

NeutralizingDensityDetails

Type: Block
Description

DiffuseFactor

Type: Float
Default value: 1.0
Description: The bigger this number, the more diffuse (extended) the neutralizing density becomes. Works only for rho(neutralizing/atoms)

HomogeneousDensity

Type: Block
Description: xxx

Origin

Type: Float List
Default value: [0.0, 0.0, 0.0]
Unit: Bohr
Description

Range

Type: Float
Default value: 10.0
Unit: Bohr
Description

Width

Type: Float
Default value: 1.0
Unit: Bohr
Description

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: Block
Description: Parameters influencing the DIIS self-consistency method

Enabled

Type: Bool
Default value: Yes
Description: If not enabled simple mixing without DIIS acceleration will be used.

MaxSamples

Type: Integer
Default value: 10
Description: Specifies the maximum number of samples considered during the direct inversion of iteration of subspace (DIIS) extrapolation of the atomic charges during the SCC iterations. A smaller number of samples potentially leads to a more aggressive convergence acceleration, while a larger number often guarantees a more stable iteration. Due to often occurring linear dependencies within the set of sample vectors, the maximum number of samples is reached only in very rare cases.

MaximumCoefficient

Type: Float
Default value: 10.0
Description: When the diis expansion coefficients exceed this threshold, the solution is rejected. The vector space is too crowded. The oldest vector is discarded, and the expansion is re-evaluated.

MinSamples

Type: Integer
Default value: -1
Description: When bigger than one, this affects the shrinking of the DIIS space on linear dependence. It will not reduce to a smaller space than MinSamples unless there is extreme dependency.

MixingFactor

Type: Float
Default value: 0.2
Description: The parameter used to mix the DIIS linear combination of previously sampled atomic charge vectors with an analogous linear combination of charge vectors resulting from population analysis combination. It can assume real values between 0 and 1.

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 algorithm 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!

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.

Output

Type: Block
Description: Control the output.

Print

Type: Block
Recurring: True
Description

Level

Type: Multiple Choice
Options: [None, Error, Warning, Minimal, Normal, Detail, TooMuchDetail]
Description

Section

Type: Multiple Choice
Options: [Prepare, SCF, Properties]
Description

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.

SharedMemorySandwichingThreshold

Type: Integer
Default value: 5000
Description: When the nr. of basis functions exceeds this threshold shared memory will be used to calculate matrix elements. Unless UseSharedMemoryForSandwiching is explicitly set in the input.

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. Requires the CalcPDOS option to be on.

StoreOrbitals

Type: Bool
Default value: Yes
Description: Copy information on band.rkf needed for orbital plotting and restarts. This can be a lot of information. DOS and BandStructure require StoreOrbitals=true.

UpdateSTDVec

Type: Bool
Default value: Yes
Description: Shift atoms so that center of mass is at zero. As a results the detected symmetry may be higher.

UseSharedMemoryForSandwiching

Type: Bool
Default value: Yes
GUI name: Use shared memory
Description: When calculating matrix elements the array will be shared. This saves memory at the cost of locking overhead. If not specified this will depend on the threshold SharedMemorySandwichingThreshold

UseTurnoverRuleForXcMatrix

Type: Bool
Default value: No
Description: Undocumented.

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.

NRPerType

Type: Integer List
Description: If present overrides NR. The list needs to be as long as there are atom types

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

RMinPerType

Type: Float List
Unit: Bohr
Description: If specified overrides RMin. The list needs to be as long as there are atom types (different elements)

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.

BandStructure

Type: Bool
Default value: No
Description: Calculate the band structure from a previous calculation. Does not work with model potentials and Hubbard.

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.

DOS

Type: Bool
Default value: No
Description: Calculate the DOS from a previous calculation. Does not work with model potentials and Hubbard.

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.

LoadEigenSystem

Type: Bool
Default value: No
GUI name: Load: eigen system
Description: At each step of the SCF load the section eigensystem from the restart file, forcing constant eigenvalues and vectors.

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.

VTKFile

Type: String
Default value
Description: If specified a vtk file with be created with this name. If the extension is ‘.txt’, a text file is created. Setting it to ‘CUBE’ one or more (one for each component) files in the cube format are generated with an automatic naming scheme.

VoronoiGrid

Type: Bool
Default value: No
Description: Copy the section Num In Params to the current file.

RIHartreeFock

Type: Block
Description

DependencyCoreRange

Type: Float
Description: Basis functions may be given a core character based on the range. For now only active in Band and only if present in the input

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 you obtain unphysically large bond energy in an Hybrid calculation, or an unphysically low correlation energy in an RPA, MP2, or double hybrid calculation, you might try setting the DependencyThreshold to a larger value (e.g. 3.0E-3) Note, that in GW calculations and GW-BSE calculations the default for this key is 5.0e-3.

FitGenerationDetails

Type: Block
Description: Technical details about how the RI Hartree-Fock fit functions are generated.

BoostL

Type: Bool
Default value: No
Description: Add extra max(l)+1 diffuse function When l denotes the highest angular momentum present in the primary basis, FromBasisProducts will generate auxiliary fit functions with up to 2l angular momentum. When this key is set to true, the maximum angular momentum in the auxiliary fit set becomes 2l+2. Typically, this option is not needed and when precision issues arise, it is rather advised to adjust the OneCenterDependencyThreshold key to a smaller value.

LapackWorkAround

Type: Bool
Default value: No
Description: GetFitFunctionsForAtomType diagonalization done with Lapack instead of Scalapack

Method

Type: Multiple Choice
Default value: Auto
Options: [Auto, FromBasisProducts]
Description: The way in which fit functions are generated. The main distinction is whether it depends on the basis functions used. When FromBasisProducts is used, the auxiliary basis is generated directly from the products of primary basis functions. This has the advantage that the auxiliary fit adapts automatically to the basis set size. Especially for basis sets of QZ quality or larger, this is often necessary to obtain highly precise correlation energies using RPA or double hybrids FromBasisProducts option is also useful for GW or BSE calculations with basis sets of QZ quality or larger.

OneCenterDependencyThreshold

Type: Float
Default value: 1e-08
Description: This key is only active when FromBasisProducts is chosen as method to generate the auxiliary basis. This threshold controls the size, and at the samw time, the precision of the auxiliary basis set. A smaller number leads to a larger auxiliary fit set. The default value of 1e-8 is typically sufficient to converge correlation energies and QP energies to a very high precision. It corresponds to an auxiliary basis which is typically 8-9 times larger than the primary basis.

UseBandRadialGrid

Type: Bool
Default value: Yes
Description: Only applies to band. The band logarithmic grid ranges (by default) from 1e-6 to 100 with 3000 points. Otherwise 300 points will be used. For 0-periodicity (molecules) it is advisable to set this key to false since lots of memory is needed to evaluate all necessary integrals.

FitSetQuality

Type: Multiple Choice
Default value: Auto
Options: [Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent, FromBasisProducts]
Description: The quality of auxiliary fit set employed in the RI scheme. If ‘Auto’, the value of the RIHartreeFock Quality option will be used. Normal quality is generally sufficient for basis sets up to and including TZ2P. For larger basis sets (or for benchmarking purposes) a VeryGood fit set is recommended. Note that the FitSetQuality heavily influences the computational cost of the calculation.

IntegrationQuality

Type: Multiple Choice
Options: [VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
Description: Quality of the numerical integration for evaluating the integrals between basis functions and fit functions. If IntegrationQuality is not defined in input, the value defined in RIHartreeFock%Quality will be used.

Quality

Type: Multiple Choice
Default value: Auto
Options: [Auto, VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
Description: Numerical accuracy of the RI procedure. If ‘Auto’, the quality specified in the ‘NumericalQuality’ will be used.

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.

ResponseQuality

Type: Multiple Choice
Options: [VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
Description: Numerical accuracy of the RI procedure for the Response module.

ThresholdQuality

Type: Multiple Choice
Options: [VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
Description: Linear scaling thresholds (also used for determining at what range the multiple approximation is used). To disable all linear scaling thresholds set this to Excellent.

UseMe

Type: Bool
Default value: Yes
Description: Set to False if you want to use the old RI scheme (ADF only)

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: MultiStepper
Options: [DIIS, MultiSecant, MultiStepper]
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.

MultiStepperPresetPath

Type: String
Default value: DFTB/default2023.inc
Description: Name of file containing a SCFMultiStepper key block. This will be used if no Explicit SCFMultiStepper block is in the input, and Method=MultiStepper. If the path is not absolute, it is relative to $AMSHOME/data/presets/multi_stepper’

PMatrix

Type: Bool
Description: If present, evaluate the charge density from the P-matrix. See also the key Eigenstates.

PrintAllOccupiedBands

Type: Bool
Default value: Yes
Description: When printing the ranges of the bands, include all occupied ones.

PrintAllVirtualBands

Type: Bool
Default value: No
Description: When printing the ranges of the bands, include all virtual ones.

PrintAlwaysBandRanges

Type: Bool
Default value: No
Description: Normally the ranges of the bands are only printed at the last SCF cycle

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

SCFMultiStepper

Type: Block
Description: To solve the self-consistent problem multiple steppers can be tried during stints using the ones that give the best progress.

AlwaysChangeStepper

Type: Bool
Default value: No
Description: When the progress is fine there is no reason to change the stepper. In practice this is always set to true, because also the Stepper%ExpectedSlope can be used to achieve similar behavior.

ErrorGrowthAbortFactor

Type: Float
Default value: 1000.0
Description: Abort stint when the error grows too much, compared to the error at the start of the stint.

FractionalStepFactor

Type: Float
Default value: -1.0
Description: Multiply the step by this factor. If smaller than zero this is not used.

MinStintCyclesForAbort

Type: Integer
Default value: 0
Description: Look at ErrorGrowthAbortFactor only when a number of steps has been completed since the start of the stint. A value of 0 means always.

Stepper

Type: Block
Recurring: True
Description: ??

AbortSlope

Type: Float
Default value: 100.0
Description: If the slope (at the end of a stint) is larger than this: abort the stepper

DIISStepper

Type: Block
Description: DIIS stepper

EDIISAlpha

Type: Float
Default value: 0.01
Description: The extra energy vector is weighed by this factor. .

MaxCoefficient

Type: Float
Default value: 20.0
Description: The largest allowed value of the expansion coefficients. If exceed the number of vectors is reduces until the criterion is met.

MaxVectors

Type: Integer
Default value: 10
Description: Maximum number of previous densities to be used (size of the history).

MinVectors

Type: Integer
Default value: -1
Description: Try to prevent to make nVectors shrink below this value, by allowing for significantly larger coefficients.

Mix

Type: Float
Default value: 0.2
Description: Also known as greed. It determines the amount of output density to be used. May be changed by the MixAdapter.

ErrorGrowthAbortFactor

Type: Float
Default value: -1.0
Description: Abort stint when the error grows too much, compared to the error at the start of the stint. Overrides global ErrorGrowthAbortFactor when set to a value > 0

ExpectedSlope

Type: Float
Default value: -100.0
Description: If the slope of the total SCF is better than this keep on going.

FractionalStepFactor

Type: Float
Default value: -1.0
Description: Multiply the step by this factor. If smaller than zero this is not used.

MaxInitialError

Type: Float
Description: Only use the stepper when error is smaller than this.

MaxIterationNumber

Type: Integer
Default value: -1
Description: Stepper will only be active for iterations smaller than this number. (Negative value means: Ignore this option)

MaxStintNumber

Type: Integer
Default value: -1
Description: Stepper will only be active for stints smaller than this number. (Negative value means: Ignore this option)

MinInitialError

Type: Float
Description: Only use the stepper when error is larger than this.

MinIterationNumber

Type: Integer
Default value: -1
Description: Stepper will only be active for iterations larger than this number.

MinStintCyclesForAbort

Type: Integer
Default value: 0
Description: Look at ErrorGrowthAbortFactor only when a number of steps has been completed since the start of the stint. A value of 0 means always. Overrides global value.

MinStintNumber

Type: Integer
Default value: -1
Description: Stepper will only be active for stints larger than this number.

MixAdapter

Type: Block
Description: Generic mix adapter

ErrorGrowthPanicFactor

Type: Float
Default value: 10.0
Description: When the error increases more than this factor, this mix is reduced a lot.

GrowthFactor

Type: Float
Default value: 1.1
Description: When the mix is considered too low it is multiplied by this factor. Otherwise it is divided by it.

MaxMix

Type: Float
Default value: 0.3
Description: Do not grow the mix above this value.

MinMix

Type: Float
Default value: 0.1
Description: Do not shrink the mix below this value.

NTrialMixFactors

Type: Integer
Default value: 3
Description: Only used with Type=Trial. Must be an odd number.

TrialMode

Type: Multiple Choice
Default value: CurrentMixCentered
Options: [CurrentMixCentered, FullRange]
Description: How are the NTrialMixFactors chosen?

Type

Type: Multiple Choice
Default value: Error
Options: [Error, Energy, UnpredictedStep, Trial]
Description: Adapt the mix factor based on the observed progress (slope).

MixStepper

Type: Block
Description: Simple mixing stepper, only using the previous (in/out) density.

Mix

Type: Float
Default value: 0.1
Description: ???.

MultiSecantStepper

Type: Block
Description: Multi secant stepper.

MaxCoefficient

Type: Float
Default value: 20.0
Description: ???.

MaxVectors

Type: Integer
Default value: 10
Description: ???.

Mix

Type: Float
Default value: 0.2
Description: ???.

Variant

Type: Multiple Choice
Default value: MSB2
Options: [MSB1, MSB2, MSR1, MSR1s]
Description: There are several version of the Multi secant method.

StintLength

Type: Integer
Description: Override global StintLength.

StintLength

Type: Integer
Default value: 10
Description: A stepper is active during a number of SCF cycles, called a stint.

UsePreviousStintForErrorGrowthAbort

Type: Bool
Default value: No
Description: The error is normally checked against the first error of the stint. With this option that will be the one from the previous stint, if performed with the same stepper.

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: Explicitly 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: Explicitly 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 Allinger. 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 basicity 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.

Celltopoorder

Type: Integer
Default value: 20
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.

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.

Pairgridlowerangularorder

Type: Integer
Default value: 5
Description: Undocumented.

Pairgridradpointsincrease

Type: Integer
Default value: 0
Description: Undocumented.

Renormalizechargefitrho0

Type: Bool
Default value: No
Description: Undocumented.

Shiftmultipoleorigin

Type: Bool
Default value: Yes
Description: Undocumented.

Skipinlgwsmodule

Type: Bool
Default value: Yes
Description: Undocumented.

SubtractAtomicXC

Type: Bool
Default value: Yes
Description: Derive stress from xc energy difference of molecule versus atoms.

Usesymmetry

Type: Bool
Default value: No
Description: Undocumented.

Usevstrainderrho

Type: Bool
Default value: No
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 whether 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.

DoubleHybrid

Type: String
Description: Specifies the double hybrid functional that should be used during the SCF.

EmpiricalScaling

Type: Multiple Choice
Default value: None
Options: [None, SOS, SCS, SCSMI]
Description: Calculate the (SOS/SCS/SCSMI)-MP2 correlation energy.

GLLBKParameter

Type: Float
Default value: 0.382
Description: K parameter for the GLLB functionals. See equation (20) of the paper.

HartreeFock

Type: Bool
Default value: No
Description: Stand alone HF calculation.

MP2

Type: Bool
Default value: No
Description: Calculate the MP2 correlation energy after the HF SCF is completed.

RPA

Type: Multiple Choice
Default value: None
Options: [None, Direct, Sigma, SOSEX, SOSSX]
Description: Specifies that RPA is used an possibly also a post-RPA method. By default, direct RPA is used

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
Description: Threshold below which the electron density is considered to be negligible. Depends on Quality and is normally 1.0e-7

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
Description: User-defined l-margin, i.e., l_max for fitting is max(lMargin + l_max_basis_function, 2*l_max_basis_function). Depends on Quality and normally is 4

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.

conductance¶

EnergyGrid

Type: Block
Description: Energy grid for Transmission Function

Max

Type: Float
Default value: 5.0
Unit: eV
Description: Max Energy (relative to Fermi energy)

Min

Type: Float
Default value: -5.0
Unit: eV
Description: Min energy (relative to Fermi energy)

Num

Type: Integer
Default value: 200
Description: Number of energy values in which the interval Min-Max is subdivided

Files

Type: Block
Description: path of files

HamiltonianElectrode

Type: String
Default value
Description

HamiltonianMolecule

Type: String
Default value
Description

Leads

Type: String
Default value
Description: Path (either absolute or relative) of the lead results file

OverlapElectrode

Type: String
Default value
Description

OverlapMolecule

Type: String
Default value
Description

Scattering

Type: String
Default value
Description: Path (either absolute or relative) of the scattering region results

Output

Type: Block
Description: options describing what should be printed

OldOutput

Type: Bool
Default value: No
Description

Physics

Type: Block
Description: Block describing the physics of the system

FermiEnergy

Type: Block
Description: Block describing the physics of the system

Electrode

Type: Float
Default value: 0.0
Description: Fermi energy of the electrode

Technical

Type: Block
Description: options describing technical parts of the calculation

Eta

Type: Float
Default value: 1e-05
Description: To avoid poles of the Green’s function, a small imaginary number is added to the energy

overwriteLeads

Type: Bool
Default value: Yes
Description: If true, Hamiltonians H_L and H_R are taken from the DFTB-leads calculation. If False, they are taken from the DFTB scattering-region calculation

setOffDiagonalToZero

Type: Bool
Default value: Yes
Description: If true, H_LR and S_LR are explicitly set to zero. If False, they are taken from the DFTB scattering-region calculation.

sgf¶

Debug

Type: String
Recurring: True
Description

Save

Type: String
Recurring: True
Description

SurfaceGF

Type: Block
Description

BANDMU

Type: Float
Default value: 0.0
Description

CONTACT

Type: Integer
Default value: 1
Description

CPMARGIN

Type: Float
Description

ContourQuality

Type: Multiple Choice
Default value: good
Options: [basic, normal, good, verygood, excellent]
Description

DELTA

Type: Float
Description

ETA

Type: Float
Default value: 1e-05
Description

KGRID

Type: Integer
Description

KT

Type: Float
Description

MAXDOS

Type: Float
Description

MINDOS

Type: Float
Description

MINVALENCE

Type: Float
Description

MULOWER

Type: Float
Description

MUUPPER

Type: Float
Description

NARCPTS

Type: Integer
Description

NDOSPTS

Type: Integer
Description

NE

Type: Integer
Description

NEQLINEPTS

Type: Integer
Description

NFPOLES

Type: Integer
Description

NLAYERS

Type: Integer
Description

NNONEQLPTS

Type: Integer
Description

PHI1

Type: Float
Default value: 0.0
Description

PHI2

Type: Float
Default value: 0.0
Description

RKFFileName

Type: String
Default value: RUNKF
Description

SCMCODE

Type: Bool
Default value: No
Description

SECANT

Type: Bool
Default value: No
Description

SGFMaxIter

Type: Integer
Default value: 500
Description

SGFTOL

Type: Float
Default value: 1e-08
Description

TOL

Type: Float
Default value: 0.0001
Description

TRANSDIR

Type: Integer
Default value: 1
Description

TRUEMU

Type: Float
Default value: 0.0
Description

deContourInt

Type: Float
Default value: -1.0
Description

TightBinding

Type: Block
Description

DTol

Type: Float
Default value: 0.001
Description

Eps

Type: Float
Default value: 1e-18
Description

IODim

Type: Integer
Description

MaxMerit

Type: Float
Description

MaxRange

Type: Float
Description

XTol

Type: Float
Default value: 5e-06
Description

Title

Type: String
Description