Keywords¶
Links to manual entries¶
ams:
band:
Summary of all keywords¶
Engine Band¶
AIMCriticalPoints- Type:
Block
- Description:
Compute the critical points of the density (Atoms In Molecules). The algorithm starts from a regular mesh of points, and from each of these it walks towards its corresponding critical point.
Enabled- Type:
Bool
- Default value:
No
- GUI name:
: Critical points and bond paths
- Description:
Compute the critical points of the density (Atoms In Molecules). The algorithm starts from a regular mesh of points, and from each of these it walks towards its corresponding critical point.
EqvPointsTol- Type:
Float
- Default value:
0.27
- Unit:
Bohr
- Description:
If the distance between two critical points is smaller than this value, the two critical points are considered to be the same point.
GridPadding- Type:
Float
- Default value:
0.7
- Unit:
Bohr
- Description:
How much extra space is added to the starting guess domain in the search for the critical points
GridSpacing- Type:
Float
- Default value:
0.5
- Unit:
Bohr
- Description:
The distance between the initial trial points.
Allow- Type:
String
- Recurring:
True
- Description:
Debugging feature to let the program continue even when intermediate results seem to be wrong or very inaccurate
ATensor- Type:
Block
- Description:
Hyperfine A-tensor.
Enabled- Type:
Bool
- Default value:
No
- GUI name:
:A-tensor
- Description:
Compute the hyperfine A-tensor. Note: Unrestricted calculation is required.
AtomType- Type:
Block
- Recurring:
True
- Description:
Explicit basis set definition for given atom type.
AutomaticGaussians- Type:
Non-standard block
- Description:
Definition of the automatic gaussians
BasisFunctions- Type:
Non-standard block
- Description:
Definition of the extra Slater-type orbitals
ContractedGaussians- Type:
Non-standard block
- Description:
Definition of the contracted gaussians
Dirac- Type:
Non-standard block
- Description:
Specification of the numerical (‘Herman-Skillman’) free atom, which defines the initial guess for the SCF density, and which also (optionally) supplies Numerical Atomic Orbitals (NOs) as basis functions
FitFunctions- Type:
Non-standard block
- Description:
Slater-type fit functions. Obsolete feature.
BandStructure- Type:
Block
- Description:
Options for the calculation of the band structure.
Automatic- Type:
Bool
- Default value:
Yes
- GUI name:
Automatic generate path
- Description:
If True, BAND will automatically generate the standard path through the Brillouin zone. If False BAND will use the user-defined path in BZPath.
DeltaK- Type:
Float
- Default value:
0.1
- Unit:
1/Bohr
- GUI name:
Interpolation delta-K
- Description:
Step (in reciprocal space) for band structure interpolation. Using a smaller number (e.g. 0.03) will result in smoother band curves at the cost of an increased computation time.
Enabled- Type:
Bool
- Default value:
No
- GUI name:
Calculate band structure
- Description:
If True, Band will calculate the band structure and save it to file for visualization.
EnergyAboveFermi- Type:
Float
- Default value:
0.75
- Unit:
Hartree
- GUI name:
Energy above Fermi level
- Description:
Bands with minimum energy larger then FermiEnergy + EnergyAboveFermi are not saved to file. Increasing the value of EnergyAboveFermi will result in more unoccupied bands to be saved to file for visualization.
EnergyBelowFermi- Type:
Float
- Default value:
10.0
- Unit:
Hartree
- GUI name:
Energy below Fermi level
- Description:
Bands with maximum energy smaller then FermiEnergy - EnergyBelowFermi are not saved to file. Increasing the value of EnergyBelowFermi will result in more occupied core bands to be saved to file for visualization. Note: EnergyBelowFermi should be a positive number!
FatBands- Type:
Bool
- Default value:
Yes
- GUI name:
Calculate fatbands
- Description:
If True, BAND will compute the fat bands (only if BandStructure%Enabled is True). The Fat Bands are the periodic equivalent of the Mulliken population analysis.
UseSymmetry- Type:
Bool
- Default value:
Yes
- GUI name:
Use symmetry
- Description:
If True, only the irreducible wedge of the Wigner-Seitz cell is sampled. If False, the whole (inversion-unique) Wigner-Seitz cell is sampled. Note: The Symmetry key does not influence the symmetry of the band structure sampling.
Basis- Type:
Block
- Description:
Definition of the basis set
Core- Type:
Multiple Choice
- Default value:
Large
- Options:
[None, Small, Medium, Large]
- GUI name:
Frozen core
- Description:
Select the size of the frozen core you want to use. Small, Medium, and Large will be interpreted within the basis sets available (of the selected quality), and might refer to the same core in some cases.
Folder- Type:
String
- Description:
Path to a folder containing the basis set files. This can be used for special use-defined basis sets. Cannot be used in combination with ‘Type’
PerAtomType- Type:
Block
- Recurring:
True
- Description:
Defines the basis set for all atoms of a particular type.
Core- Type:
Multiple Choice
- Options:
[None, Small, Medium, Large]
- Description:
Size of the frozen core.
File- Type:
String
- Description:
The path to the basis set file. The path can be absolute or relative to $AMSRESOURCES/Band. Specifying the path to the basis file explicitly overrides the automatic basis file selection via the Type and Core subkeys.
Symbol- Type:
String
- Description:
The symbol for which to define the basis set.
Type- Type:
Multiple Choice
- Options:
[SZ, DZ, DZP, TZP, TZ2P, QZ4P]
- Description:
The basis sets to be used.
PerRegion- Type:
Block
- Recurring:
True
- Description:
Defines the basis set for all atoms in a region. If specified, this overwrites the values set with the Basis%Type and Basis%PerAtomType keywords for atoms in that region. Note that if this keyword is used multiple times, the chosen regions may not overlap.
Core- Type:
Multiple Choice
- Default value:
Large
- Options:
[None, Small, Medium, Large]
- Description:
Size of the frozen core.
Region- Type:
String
- Description:
The identifier of the region for which to define the basis set. Note that this may also be a region expression, e.g. ‘myregion+myotherregion’ (the union of two regions).
Type- Type:
Multiple Choice
- Default value:
DZ
- Options:
[SZ, DZ, DZP, TZP, TZ2P, QZ4P]
- Description:
The basis sets to be used.
Type- Type:
Multiple Choice
- Default value:
DZ
- Options:
[SZ, DZ, DZP, TZP, TZ2P, QZ4P, STO/TZ2P, STO/SZ, STO/DZ, STO/DZP, STO/QZ4P, CORR/QZ6P, CORR/TZ3P, GTO/CC-PV5Z, GTO/DEF2-QZVPPD, GTO/CC-PV6Z, GTO/CC-PVQZ, GTO/CC-PVTZ, GTO/CC-PVDZ, GTO/DEF2-SVP, GTO/DEF2-TZVP, GTO/DEF2-TZVPP, GTO/DEF2-QZVP, GTO/AUG-CC-PVDZ, GTO/AUG-CC-PVTZ, GTO/AUG-CC-PVQZ, GTO/POB-TZVP]
- 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 recommenened 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.
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 reponse 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 recommened 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 exacly, 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.
Polarizability- Type:
Multiple Choice
- Default value:
RPA
- Options:
[RPA, BSE, G4W1, G4V1, TDHF]
- 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.
PrintAllSolutions- Type:
Bool
- Default value:
No
- Description:
Print out all solutions for all requested states. Detects multiple solutions of the QP equations.
PrintSpectralFunction- Type:
Bool
- Default value:
No
- Description:
Plot the self-energy as a function of freuency. Aotumatically done in case of analytical continuation. However, this is expensive in the analytical integration formalism.
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 approximaiton 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 diaognal elements around the previous QP energies.Enabling this option typically leads to slightly lower QP energies.
HubbardU- Type:
Block
- Description:
Options for Hubbard-corrected DFT calculations.
Atom- Type:
Block
- Recurring:
True
- Description:
Specify Hubbard parameters (U,l) for a certain element
Element- Type:
String
- Description:
Name of the element, such as Cu or Zn
LValue- Type:
Multiple Choice
- Default value:
s
- Options:
[s, p, d, f]
- Description:
L value of the shell to apply the Hubbard model to
UValue- Type:
Float
- Default value:
0.0
- Unit:
Hartree
- Description:
Hubbard U value.
PrintOccupations- Type:
Bool
- Default value:
Yes
- Description:
Whether or not to print the occupations during the SCF.
Region- Type:
Block
- Recurring:
True
- Description:
Specify Hubbard parameters (U,l) for all atoms in a certain region
LValue- Type:
Multiple Choice
- Default value:
s
- Options:
[s, p, d, f]
- Description:
L value of the shell to apply the Hubbard model to
Name- Type:
String
- Description:
Name of the region
UValue- Type:
Float
- Default value:
0.0
- Unit:
Hartree
- Description:
Hubbard U value.
Integration- Type:
Block
- Description:
Options for the Voronoi numerical integration scheme. Deprecated. Use BeckeGrid instead.
AccInt- Type:
Float
- Default value:
3.5
- Description:
General parameter controlling the accuracy of the Voronoi integration grid. A value of 3 would be basic quality and a value of 7 would be good quality.
IntegrationMethod- Type:
Multiple Choice
- Default value:
Becke
- Options:
[Becke, Voronoi]
- Description:
Choose the real-space numerical integration method. Note: the Voronoi integration scheme is deprecated.
KGrpX- Type:
Integer
- Default value:
5
- GUI name:
Number of K-points at once
- Description:
Absolute upper bound on the number of k-points processed together. This only affects the computational performance.
KSpace- Type:
Block
- Description:
Options for the k-space integration (i.e. the grid used to sample the Brillouin zone)
Quality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, GammaOnly, Basic, Normal, Good, VeryGood, Excellent]
- GUI name:
K-space
- Description:
Select the quality of the K-space grid used to sample the Brillouin Zone. If ‘Auto’, the quality defined in the ‘NumericalQuality’ will be used. If ‘GammaOnly’, only one point (the gamma point) will be used. The actual number of K points generated depends on this option and on the size of the unit cell. The larger the real space cell, the fewer K points will be generated. The CPU-time and accuracy strongly depend on this option.
Regular- Type:
Block
- Description:
Options for the regular k-space integration grid.
NumberOfPoints- Type:
Integer List
- Description:
Use a regular grid with the specified number of k-points along each reciprocal lattice vector. For 1D periodic systems you should specify only one number, for 2D systems two numbers, and for 3D systems three numbers.
Symmetric- Type:
Block
- Description:
Options for the symmetric k-space integration grid.
KInteg- Type:
Integer
- GUI name:
Accuracy
- Description:
Specify the accuracy for the Symmetric method. 1: absolutely minimal (only the G-point is used) 2: linear tetrahedron method, coarsest spacing 3: quadratic tetrahedron method, coarsest spacing 4,6,… (even): linear tetrahedron method 5,7…. (odd): quadratic method The tetrahedron method is usually by far inferior.
Type- Type:
Multiple Choice
- Default value:
Regular
- Options:
[Regular, Symmetric]
- GUI name:
K-space grid type
- Description:
The type of k-space integration grid used to sample the Brillouin zone (BZ) used. ‘Regular’: simple regular grid. ‘Symmetric’: symmetric grid for the irreducible wedge of the first BZ (useful when high-symmetry points in the BZ are needed to capture the correct physics of the system, graphene being a notable example).
LDOS- Type:
Block
- Description:
Local Density-Of-States information. This can be used to generate STM images in the Tersoff-Hamann approximation (see https://doi.org/10.1103/PhysRevB.31.805)
DeltaNeg- Type:
Float
- Default value:
0.0001
- Unit:
Hartree
- Description:
Lower bound energy (Shift-DeltaNeg)
DeltaPos- Type:
Float
- Default value:
0.0001
- Unit:
Hartree
- Description:
Upper bound energy (Shift+DeltaPos)
Shift- Type:
Float
- Default value:
0.0
- Unit:
Hartree
- Description:
The energy bias with respect to the Fermi level.
MBPT- Type:
Block
- Description:
Technical aspects of the MP2 algorithm.
Dependency- Type:
Bool
- Default value:
Yes
- Description:
If true, to improve numerical stability, almost linearly-dependent combination of basis functions are removed from the Green’s function that are used in the MBPT equations. Disabling this key is strongly discouraged. Its value can however be changed. The key to adjust this value is RiHartreeFock%DependencyThreshold
ExcludeCore- Type:
Bool
- Description:
If active, excludes core states from the calculation of the optimal imaginary time and frequency grids. The core states are still included in all parts of the calculations. In case a frozen care calculation is performed, this key is ignored. For MP2 and double hybrid calculation, it defaults to false. For RPA and GW calculations, it defaults to true.
FitSetQuality- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, VeryBasic, Basic, Normal, Good, VeryGood]
- Description:
Specifies the fit set to be used in the MBPT calculation. ‘Normal’ quality is generally sufficient for basis sets up to and including TZ2P. For larger basis sets (or for benchmarking purposes) a ‘VeryGood’ fit set is recommended. Note that the FitSetQuality heavily influences the computational cost of the calculation. If not specified or ‘Auto’, the RIHartreeFock%FitSetQuality is used.
Formalism- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, RI, LT, All]
- Description:
Specifies the formalism for the calculation of the MP2 correlation energy. ‘LT’ means Laplace Transformed MP2 (also referred to as AO-PARI-MP2), ‘RI’ means that a conventional RI-MP2 is carried out. If ‘Auto’, LT will be used in case of DOD double hybrids and SOS MP2, and RI will be used in all other cases. ‘All’ means that both RI and LT formalisms are used in the calculation. For a RPA or GW calculation, the formalism is always LT, irrespective of the formalism specified with this key.
FrequencyGridType- Type:
Multiple Choice
- Default value:
LeastSquare
- Options:
[LeastSquare, GaussLegendre]
- Description:
Use Gauss-legendre grid for imaginary frequency integration in RPA and GW calculations instead of the usually used Least-Square optimized ones. Has the advantage that it can be systematically converged and an arbitrary number of grid points can be used. Typically more grid points will be needed to get the same level of accuracy. However, the convergence of the results with the size of the grid can be more systematic. These grids can only be used when Formalism is set to RI.
IntegrationQuality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood]
- Description:
Specifies the integration quality to be used in the MBPT calculation. If not specified, the RIHartreeFock%IntegrationQuality is used.
SigmaFunctionalParametrization- Type:
Multiple Choice
- Default value:
S1re
- Options:
[W1, W2, S1, S2, S1re]
- Description:
Only relevant if a sigma-functional calculation is performed. Possible choices for the parametrization of the sigma-functional. Not all options are supported for all functionals.
ThresholdQuality- Type:
Multiple Choice
- Options:
[VeryBasic, Basic, Normal, Good, VeryGood, Excellent]
- Description:
Controls the distances between atomic centers for which the product of two basis functions is not fitted any more. Especially for spatially extended, large systems, ‘VERYBASIC’ and ‘BASIC’ can lead to large computational savings, but the fit is also more approximate. If not specified, the RIHartreeFock%ThresholdQuality is used.
UseScaledZORA- Type:
Bool
- Default value:
Yes
- Description:
If true, use the scaled ZORA orbital energies instead of the ZORA orbital energies in the MBPT equations.
frozencore- Type:
Bool
- Default value:
No
- Description:
Freeze core states in correlation part of MBPT calculation
nCore- Type:
Integer
- Default value:
0
- GUI name:
Number of core levels
- Description:
Number of core states which will be excluded from the correlated calculation. Will be ignored if frozencore is false. In case nothing is specified, the number of core levels will be determined automatically. Needs to be smaller than the number of occupied states.
nFrequency- Type:
Integer
- Default value:
12
- GUI name:
N freq 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:
N freq 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.
useGreenXgrids- Type:
Bool
- Default value:
No
- Description:
Use GreenX library to generate grid points. This is recommended for larger number of grid points (> 20). Up to 34 points can be requested.
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.
PeriodicRIHartreeFock- Type:
Block
- Description:
Technical options for periodic Hartree Fock.
AllowMultipoleExpansion- Type:
Bool
- Default value:
No
- Description:
Use the multipole expansion if possible.
AnalyzeCells- Type:
Bool
- Default value:
No
- Description:
Determine the cell loop ranges needed and stop.
AvoidPeriodicKMatR- Type:
Bool
- Default value:
No
- Description:
Undocumented.
AvoidPeriodicPMatR- Type:
Bool
- Default value:
No
- Description:
Undocumented.
CellLoopPrecision- Type:
Multiple Choice
- Default value:
Full
- Options:
[Minimal, Medium, Full]
- Description:
The range of the density matrix, R(P), combined with the range of basis products, R(C), determines the cell range contributing to the exchange matrix. The cell range used is. Minimal: R(P). Medium: R(P)+R(C). All: R(P)+2R(C)
ExactLMaxMultiPerAtom- Type:
Bool
- Default value:
No
- Description:
Used to be a hardcodes lMaxMulti=3. If specified it is determined per atom from the RIHF fit functions.
MergeIterators- Type:
Bool
- Default value:
No
- Description:
If true, calculate terms I,II,III,and IV in parallel, otherwise term IV is done separately.
PrintKDistanceDecay- Type:
Bool
- Default value:
No
- Description:
The decay of the norm of K with respect to the distance cell order.
PrintKShellDecay- Type:
Bool
- Default value:
No
- Description:
The decay of the norm of K with respect to the shell cell order.
PrintKTopoDecay- Type:
Bool
- Default value:
No
- Description:
The decay of the norm of K with respect to the topological cell order.
SaveKMatR- Type:
Bool
- Default value:
No
- Description:
Undocumented.
UseHelper- Type:
Bool
- Default value:
No
- Description:
Provide the RIHartreeFock with knowledge about loop bounds.
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
- GUI name:
Shared mem sandwiching thld
- 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:
- GUI name:
Restart using
- Description:
Name of the restart file. The file should be a band.rkf file from a previous run.
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.
ExplicitThresholds- Type:
Block
- Description:
Override the thresholds as implied by the ThresholdQuality.
Basis- Type:
Float
- Description:
Threshold for the basis functions.
Fit- Type:
Float
- Description:
Threshold for the fit functions.
Potential- Type:
Float
- Description:
Threshold for the potential of the functions.
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
- GUI name:
Use inversion sym in recip space
- 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
RangeSeparation- Type:
String
- Default value:
- Description:
Intended to be used with HartreeFock (or hybrid functionals). Example: OMEGA= 0.110000 ALPHA= 0.250000 BETA= -0.250000 ERF-SHORTRANGE
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: