Keywords

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.

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