Gamma{}, L{}, X{}, Delta{}, HH{}, LH{}, SO{}

Calling sequence

quantum{ region{ Gamma{ } } }
quantum{ region{ L{ } } }
quantum{ region{ X{ } } }
quantum{ region{ Delta{ } } }
quantum{ region{ HH{ } } }
quantum{ region{ LH{ } } }
quantum{ region{ SO{ } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Gamma{}, L{}, X{}, Delta{}, HH{}, LH{}, and SO{} trigger solving single-band effective mass Schrödinger equation for the Gamma conduction band, the L conduction band, the X conduction band, the Delta conduction band, the heavy hole valence band, the light hole valence band, and the split-off hole valence band, respectively.

Nested keywords

force_complex_solver
force_pauli_solver
num_ev
lapack{ }
arpack{ }
preconditioner
order_polynomial
order_chebychev
order_legendre
cutoff
abs_cutoff
accuracy
iterations
k_integration{ }
k_integration{ relative_size }

k_integration{ max_symmetry }
k_integration{ num_points }
k_integration{ num_subpoints }
k_integration{ force_k0_subspace }
dispersion{ }
dispersion{ path{ } }
dispersion{ path{ name } }
dispersion{ path{ point{ } } }
dispersion{ path{ point{ k } } }
dispersion{ path{ spacing } }
dispersion{ path{ num_points } }
dispersion{ lines{ } }
dispersion{ lines{ name } }
dispersion{ lines{ k_max } }
dispersion{ lines{ spacing } }

dispersion{ full{ } }
dispersion{ full{ name } }
dispersion{ full{ kxgrid{ }, … } }
dispersion{ full{ kxgrid{ line{ } }, … } }
dispersion{ full{ kxgrid{ line{ pos } }, … } }
dispersion{ full{ kxgrid{ line{ spacing } }, … } }
dispersion{ superlattice{ } }
dispersion{ superlattice{ name } }
dispersion{ superlattice{ num_points } }
dispersion{ superlattice{ num_points_x, … } }
dispersion{ output_dispersions{ } }
dispersion{ output_dispersions{ max_num } }
dispersion{ output_masses{ } }
dispersion{ output_masses{ max_num } }

force_complex_solver

Calling sequence

quantum{ region{ Gamma{ force_complex_solver = ... } } }
quantum{ region{ L{ force_complex_solver = ... } } }
quantum{ region{ X{ force_complex_solver = ... } } }
quantum{ region{ Delta{ force_complex_solver = ... } } }
quantum{ region{ HH{ force_complex_solver = ... } } }
quantum{ region{ LH{ force_complex_solver = ... } } }
quantum{ region{ SO{ force_complex_solver = ... } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

If set to yes, then resulting wave functions are expressed as complex functions, even though imaginary part is equal to zero.

Note

Complex envelopes are needed for optics{ } group.

force_pauli_solver

Calling sequence

quantum{ region{ Gamma{ force_pauli_solver = ... } } }
quantum{ region{ L{ force_pauli_solver = ... } } }
quantum{ region{ X{ force_pauli_solver = ... } } }
quantum{ region{ Delta{ force_pauli_solver = ... } } }
quantum{ region{ HH{ force_pauli_solver = ... } } }
quantum{ region{ LH{ force_pauli_solver = ... } } }
quantum{ region{ SO{ force_pauli_solver = ... } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

When se to yes, the a Pauli equation is solved even in the absence of magnetic field.

num_ev

Calling sequence

quantum{ region{ Gamma{ num_ev = ... } } }
quantum{ region{ L{ num_ev = ... } } }
quantum{ region{ X{ num_ev = ... } } }
quantum{ region{ Delta{ num_ev = ... } } }
quantum{ region{ HH{ num_ev = ... } } }
quantum{ region{ LH{ num_ev = ... } } }
quantum{ region{ SO{ num_ev = ... } } }

Properties

usage: $required$
type: integer
values: $z \geq 1$

Functionality

Sets the number of eigenvalues to be calculated.

lapack{ }

Calling sequence

quantum{ region{ Gamma{ lapack{ } } } }
quantum{ region{ L{ lapack{ } } } }
quantum{ region{ X{ lapack{ } } } }
quantum{ region{ Delta{ lapack{ } } } }
quantum{ region{ HH{ lapack{ } } } }
quantum{ region{ LH{ lapack{ } } } }
quantum{ region{ SO{ lapack{ } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Triggers use of LAPACK eigensolver to solve dense matrix problem. It should be used for 1D and small 2D systems. For 1D simulations without periodic boundary conditions a tridiagonal LAPACK solver is used for the single-band Hamiltonian as default.

arpack{ }

Calling sequence

quantum{ region{ Gamma{ arpack{ } } } }
quantum{ region{ L{ arpack{ } } } }
quantum{ region{ X{ arpack{ } } } }
quantum{ region{ Delta{ arpack{ } } } }
quantum{ region{ HH{ arpack{ } } } }
quantum{ region{ LH{ arpack{ } } } }
quantum{ region{ SO{ arpack{ } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

ARPACK eigensolver is used to solve eigenvalue problem using sparse matrix routines. It ARPACK should be faster for large matrices (N > 1000) where only a few eigenvalues are sought (~5-30). Memory usage of arpack (and also arpack_inv) only depends on the number of eigenvectors requested, and is not influenced by the type of preconditioner used.Essentially, for each requested eigenvector (i.e. wave function), additional temporary space corresponding to 2.5 eigenvectors is needed during runtime. Among the preconditioners, Chebyshev preconditioning and Legendre preconditioning are comparably fast, but require both the specification of a cutoff energy under (above) which all eigenvalues of interest are assumed to be located. If this assumption is violated, only spurious parts of the energy spectrum will be computed. On the other hand, setting the cutoff energy too generous will slow down convergence. Since the energy spectrum often shifts during the Quantum-Poisson iteration, a more generous initial cutoff energy is also needed for the first Quantum-Poisson iteration step. If this initial cutoff energy is not provided, much slower but more predictable polynomial preconditioning will be used for the first Quantum-Poisson iteration step instead of the specified Chebyshev / legendre preconditioner. Alternatively, this slower polynomial preconditioning can also be used for the entire Quantum-Poisson iteration. In this case, no cutoff energies need to be specified at all. Generally, it is advisable to use polynomial preconditioning when simulating a new structure until the distribution of the eigenvalues, the location of the Fermi level(s), and the required numbers of eigenvalues are better known. Performance of all preconditioners can be further tuned by changing the order of the respective polynomial used, with optimal values typically lying between 10 and 30. ARPACK will terminate once the desired accuracy has been reached or the specified number of iterations has been exceeded. In the latter case, not all requested eigenvectors may have been calculated, or convergence may be incomplete.

Warning

Too low cutoff energy, not enough number of states selected to compute, and residuals set too low for large systems are common reasons of failure of ARPACK eigensolver. The method may occur unstable for 8-band model in general.

Note

The default behavior of ARPACK eigensolver is the following: When the Schrödinger equation is solved for the first time, the polynomial preconditioner is used, because there is no suitable cutoff energy known. In all later Quantum-Poisson iterations the Chebyshev preconditioner will be used (up to two times faster) with a cutoff energy slightly above the highest eigenvalue, which was calculated in the last iteration.

preconditioner

Calling sequence

quantum{ region{ Gamma{ preconditioner = ... } } }
quantum{ region{ L{ preconditioner = ... } } }
quantum{ region{ X{ preconditioner = ... } } }
quantum{ region{ Delta{ preconditioner = ... } } }
quantum{ region{ HH{ preconditioner = ... } } }
quantum{ region{ LH{ preconditioner = ... } } }
quantum{ region{ SO{ preconditioner = ... } } }

Properties

usage: $optional$
type: choice
values: polynomial or chebyshev or legendre
default: chebyshev

Functionality

The Polynomial preconditioner is the slowest but does not require to specify cutoff energy whereas Chebyshev or Legendre preconditioners requires you to specify cutoff energy.

order_polynomial

Calling sequence

quantum{ region{ Gamma{ order_polynomial = ... } } }
quantum{ region{ L{ order_polynomial = ... } } }
quantum{ region{ X{ order_polynomial = ... } } }
quantum{ region{ Delta{ order_polynomial = ... } } }
quantum{ region{ HH{ order_polynomial = ... } } }
quantum{ region{ LH{ order_polynomial = ... } } }
quantum{ region{ SO{ order_polynomial = ... } } }

Properties

usage: $optional$
type: integer
values: $z \geq 0$
default: $z = 20$

Functionality

Order of the polynomial used for polynomial preconditioning.

order_chebychev

Calling sequence

quantum{ region{ Gamma{ order_chebychev = ... } } }
quantum{ region{ L{ order_chebychev = ... } } }
quantum{ region{ X{ order_chebychev = ... } } }
quantum{ region{ Delta{ order_chebychev = ... } } }
quantum{ region{ HH{ order_chebychev = ... } } }
quantum{ region{ LH{ order_chebychev = ... } } }
quantum{ region{ SO{ order_chebychev = ... } } }

Properties

usage: $optional$
type: integer
values: $z \geq 1$
default: $z = 20$

Functionality

Order of the polynomial used for Chebyshev preconditioning.

order_legendre

Calling sequence

quantum{ region{ Gamma{ order_legendre = ... } } }
quantum{ region{ L{ order_legendre = ... } } }
quantum{ region{ X{ order_legendre = ... } } }
quantum{ region{ Delta{ order_legendre = ... } } }
quantum{ region{ HH{ order_legendre = ... } } }
quantum{ region{ LH{ order_legendre = ... } } }
quantum{ region{ SO{ order_legendre = ... } } }

Properties

usage: $optional$
type: integer
values: $z \geq 1$
default: $z = 20$

Functionality

Order of the polynomial used for Legendre preconditioning.

cutoff

Calling sequence

quantum{ region{ Gamma{ cutoff = ... } } }
quantum{ region{ L{ cutoff = ... } } }
quantum{ region{ X{ cutoff = ... } } }
quantum{ region{ Delta{ cutoff = ... } } }
quantum{ region{ HH{ cutoff = ... } } }
quantum{ region{ LH{ cutoff = ... } } }
quantum{ region{ SO{ cutoff = ... } } }

Properties

usage: $optional$
type: real number
values: [1e-3, ...)
default: $r = 0.3$
unit: $eV$

Functionality

—

abs_cutoff

Calling sequence

quantum{ region{ Gamma{ abs_cutoff = ... } } }
quantum{ region{ L{ abs_cutoff = ... } } }
quantum{ region{ X{ abs_cutoff = ... } } }
quantum{ region{ Delta{ abs_cutoff = ... } } }
quantum{ region{ HH{ abs_cutoff = ... } } }
quantum{ region{ LH{ abs_cutoff = ... } } }
quantum{ region{ SO{ abs_cutoff = ... } } }

Properties

usage: $optional$
type: real number
values: no constraints
default: $r = 0.0$
unit: $eV$

Functionality

—

accuracy

Calling sequence

quantum{ region{ Gamma{ accuracy = ... } } }
quantum{ region{ L{ accuracy = ... } } }
quantum{ region{ X{ accuracy = ... } } }
quantum{ region{ Delta{ accuracy = ... } } }
quantum{ region{ HH{ accuracy = ... } } }
quantum{ region{ LH{ accuracy = ... } } }
quantum{ region{ SO{ accuracy = ... } } }

Properties

usage: $optional$
type: real number
values: $0.0 \leq r \leq 10^{- 6}$
default: $r = 10^{- 10}$ for ARPACK; $r = 10^{- 7}$ for ARPACK_INV and DAVIDSON
unit: $-$

Functionality

Sets accuracy of finding eigenvalues by APRACK, ARPACK_INV, and DAVIDSON routines.

iterations

Calling sequence

quantum{ region{ Gamma{ iterations = ... } } }
quantum{ region{ L{ iterations = ... } } }
quantum{ region{ X{ iterations = ... } } }
quantum{ region{ Delta{ iterations = ... } } }
quantum{ region{ HH{ iterations = ... } } }
quantum{ region{ LH{ iterations = ... } } }
quantum{ region{ SO{ iterations = ... } } }

Properties

usage: $optional$
type: integer
values: $z \geq 1$
default: $z = 100000$

Functionality

Number of iterations for eigenvalue solvers.

k_integration{ }

Calling sequence

quantum{ region{ Gamma{ k_integration{ } } } } quantum{ region{ L{ k_integration{ } } } } quantum{ region{ X{ k_integration{ } } } } quantum{ region{ Delta{ k_integration{ } } } } quantum{ region{ HH{ k_integration{ } } } } quantum{ region{ LH{ k_integration{ } } } } quantum{ region{ SO{ k_integration{ } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Provides options for integration over $k_{| |}$ space for density calculations (for 1D and 2D only).

k_integration{ relative_size }

Calling sequence

quantum{ region{ Gamma{ k_integration{ relative_size = ... } } } } quantum{ region{ L{ k_integration{ relative_size = ... } } } } quantum{ region{ X{ k_integration{ relative_size = ... } } } } quantum{ region{ Delta{ k_integration{ relative_size = ... } } } } quantum{ region{ HH{ k_integration{ relative_size = ... } } } } quantum{ region{ LH{ k_integration{ relative_size = ... } } } } quantum{ region{ SO{ k_integration{ relative_size = ... } } } }

Properties

usage: $optional$
type: real number
values: $10^{- 3} \leq r \leq 10.0$
default: $z = 1$
unit: $eV$

Functionality

—

k_integration{ max_symmetry }

Calling sequence

quantum{ region{ Gamma{ k_integration{ max_symmetry = ... } } } } quantum{ region{ L{ k_integration{ max_symmetry = ... } } } } quantum{ region{ X{ k_integration{ max_symmetry = ... } } } } quantum{ region{ Delta{ k_integration{ max_symmetry = ... } } } } quantum{ region{ HH{ k_integration{ max_symmetry = ... } } } } quantum{ region{ LH{ k_integration{ max_symmetry = ... } } } } quantum{ region{ SO{ k_integration{ max_symmetry = ... } } } }

Properties

usage: $optional$
type: choice
values: no or C2 or full
default: full

Functionality

—

k_integration{ num_points }

Calling sequence

quantum{ region{ Gamma{ k_integration{ num_points = ... } } } } quantum{ region{ L{ k_integration{ num_points = ... } } } } quantum{ region{ X{ k_integration{ num_points = ... } } } } quantum{ region{ Delta{ k_integration{ num_points = ... } } } } quantum{ region{ HH{ k_integration{ num_points = ... } } } } quantum{ region{ LH{ k_integration{ num_points = ... } } } } quantum{ region{ SO{ k_integration{ num_points = ... } } } }

Properties

usage: $optional$
type: integer
values: $2 \leq z \leq 100$
default: $z = 10$

Functionality

—

k_integration{ num_subpoints }

Calling sequence

quantum{ region{ Gamma{ k_integration{ num_subpoints = ... } } } } quantum{ region{ L{ k_integration{ num_subpoints = ... } } } } quantum{ region{ X{ k_integration{ num_subpoints = ... } } } } quantum{ region{ Delta{ k_integration{ num_subpoints = ... } } } } quantum{ region{ HH{ k_integration{ num_subpoints = ... } } } } quantum{ region{ LH{ k_integration{ num_subpoints = ... } } } } quantum{ region{ SO{ k_integration{ num_subpoints = ... } } } }

Properties

usage: $optional$
type: integer
values: $0 \leq z \leq 1000$
default: $z = 4$

Functionality

—

k_integration{ force_k0_subspace }

Calling sequence

quantum{ region{ Gamma{ k_integration{ force_k0_subspace = ... } } } } quantum{ region{ L{ k_integration{ force_k0_subspace = ... } } } } quantum{ region{ X{ k_integration{ force_k0_subspace = ... } } } } quantum{ region{ Delta{ k_integration{ force_k0_subspace = ... } } } } quantum{ region{ HH{ k_integration{ force_k0_subspace = ... } } } } quantum{ region{ LH{ k_integration{ force_k0_subspace = ... } } } } quantum{ region{ SO{ k_integration{ force_k0_subspace = ... } } } }

Properties

usage: $optional$
type: choice
values: yes or no
default: no

Functionality

When ste to yes then wave functions computed at the $Γ$ point are used for computation of carrier densities for every other wave vector within each band.

dispersion{ }

Calling sequence

quantum{ region{ Gamma{ dispersion{ } } } }
quantum{ region{ L{ dispersion{ } } } }
quantum{ region{ X{ dispersion{ } } } }
quantum{ region{ Delta{ dispersion{ } } } }
quantum{ region{ HH{ dispersion{ } } } }
quantum{ region{ LH{ dispersion{ } } } }
quantum{ region{ SO{ dispersion{ } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

These groups provide keywords to define a path for computation of $k_{| |}$ and $k_{superlattice}$ (if applicable) dispersions. The energy dispersion E(k) along the specified paths and for the specified k space resolutions are completely independent from the k space resolution that was used within the self-consistent cycle where the k.p density has been calculated. The latter is specified in k_integration{ }.

dispersion{ path{ } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ path{ } } } } }
quantum{ region{ L{ dispersion{ path{ } } } } }
quantum{ region{ X{ dispersion{ path{ } } } } }
quantum{ region{ Delta{ dispersion{ path{ } } } } }
quantum{ region{ HH{ dispersion{ path{ } } } } }
quantum{ region{ LH{ dispersion{ path{ } } } } }
quantum{ region{ SO{ dispersion{ path{ } } } } }

Properties

usage: $optional$
items: no constraints

Functionality

Calculates dispersion along custom path in k-space. Multiple instances are allowed.

dispersion{ path{ name } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ path{ name = ... } } } } }
quantum{ region{ L{ dispersion{ path{ name = ... } } } } }
quantum{ region{ X{ dispersion{ path{ name = ... } } } } }
quantum{ region{ Delta{ dispersion{ path{ name = ... } } } } }
quantum{ region{ HH{ dispersion{ path{ name = ... } } } } }
quantum{ region{ LH{ dispersion{ path{ name = ... } } } } }
quantum{ region{ SO{ dispersion{ path{ name = ... } } } } }

Properties

usage: $required$
type: character string

Functionality

Is a name of the dispersions which also defines the names of the output files.

dispersion{ path{ point{ } } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ path{ point{ } } } } } }
quantum{ region{ L{ dispersion{ path{ point{ } } } } } }
quantum{ region{ X{ dispersion{ path{ point{ } } } } } }
quantum{ region{ Delta{ dispersion{ path{ point{ } } } } } }
quantum{ region{ HH{ dispersion{ path{ point{ } } } } } }
quantum{ region{ LH{ dispersion{ path{ point{ } } } } } }
quantum{ region{ SO{ dispersion{ path{ point{ } } } } } }

Properties

usage: $required$
items: minimum 2

Functionality

Specifies points in the path through k-space. At least two k points have to be defined. Line between two such points is called segment.

dispersion{ path{ point{ k } } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ path{ point{ k = [ ..., ..., ... ] } } } } } }
quantum{ region{ L{ dispersion{ path{ point{ k = [ ..., ..., ... ] } } } } } }
quantum{ region{ X{ dispersion{ path{ point{ k = [ ..., ..., ... ] } } } } } }
quantum{ region{ Delta{ dispersion{ path{ point{ k = [ ..., ..., ... ] } } } } } }
quantum{ region{ HH{ dispersion{ path{ point{ k = [ ..., ..., ... ] } } } } } }
quantum{ region{ LH{ dispersion{ path{ point{ k = [ ..., ..., ... ] } } } } } }
quantum{ region{ SO{ dispersion{ path{ point{ k = [ ..., ..., ... ] } } } } } }

Properties

usage: $required$
type: vector of 3 real numbers: $(r_{1}, r_{2}, r_{3})$
values: no constraints
unit: ${nm}^{- 1}$

Functionality

Is a k-point represented by vector $[k_{x}, k_{y}, k_{z}]$ .

For 1D simulation the $k_{| |}$ space is a $k_{y} - k_{z}$ plane so $k_{y}$ , $k_{z}$ can be freely choosed. $k_{x}$ can only be different from zero, if a periodic boundary condition along the x-direction is defined and the quantum region extends over the whole x-domain.

for 2D simulation the $k_{| |}$ space is a $k_{z}$ axis so $k_{z}$ can be freely choosed. $k x$ can only be different from zero if a periodic boundary condition along the x-direction is defined and the quantum region extends over the whole x-domain. $k_{y}$ can only be different from zero if a periodic boundary condition along the y-direction is defined and the quantum region extends over the whole y-domain.

for 3D simulation the $k_{| |}$ space is empty. $k_{x}$ can only be different from zero if a periodic boundary condition along the x-direction is defined and the quantum region extends over the whole x-domain. $k_{y}$ can only be different from zero if a periodic boundary condition along the y-direction is defined and the quantum region extends over the whole y-domain. $k_{z}$ can only be different from zero if a periodic boundary condition along the z-direction is defined and the quantum region extends over the whole z-domain.

dispersion{ path{ spacing } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ path{ spacing = ... } } } } }
quantum{ region{ L{ dispersion{ path{ spacing = ... } } } } }
quantum{ region{ X{ dispersion{ path{ spacing = ... } } } } }
quantum{ region{ Delta{ dispersion{ path{ spacing = ... } } } } }
quantum{ region{ HH{ dispersion{ path{ spacing = ... } } } } }
quantum{ region{ LH{ dispersion{ path{ spacing = ... } } } } }
quantum{ region{ SO{ dispersion{ path{ spacing = ... } } } } }

Properties

usage: $conditional$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Functionality

Specifies approximate spacing for intermediate points in the path segments in $n m^{- 1}$ . Excludes num_points.

dispersion{ path{ num_points } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ path{ num_points = ... } } } } }
quantum{ region{ L{ dispersion{ path{ num_points = ... } } } } }
quantum{ region{ X{ dispersion{ path{ num_points = ... } } } } }
quantum{ region{ Delta{ dispersion{ path{ num_points = ... } } } } }
quantum{ region{ HH{ dispersion{ path{ num_points = ... } } } } }
quantum{ region{ LH{ dispersion{ path{ num_points = ... } } } } }
quantum{ region{ SO{ dispersion{ path{ num_points = ... } } } } }

Properties

usage: $conditional$
type: integer
values: $z \geq 2$

Functionality

Specifies number of points (intermediate + two corner points) for each single path segment. Excludes spacing.

dispersion{ lines{ } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ lines{ } } } } }
quantum{ region{ L{ dispersion{ lines{ } } } } }
quantum{ region{ X{ dispersion{ lines{ } } } } }
quantum{ region{ Delta{ dispersion{ lines{ } } } } }
quantum{ region{ HH{ dispersion{ lines{ } } } } }
quantum{ region{ LH{ dispersion{ lines{ } } } } }
quantum{ region{ SO{ dispersion{ lines{ } } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Calculates dispersions along some predefined paths of high symmetry in k-space, e.g. [100], [110], [111] and their equivalents (in total maximally 13).

dispersion{ lines{ name } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ lines{ name = ... } } } } }
quantum{ region{ L{ dispersion{ lines{ name = ... } } } } }
quantum{ region{ X{ dispersion{ lines{ name = ... } } } } }
quantum{ region{ Delta{ dispersion{ lines{ name = ... } } } } }
quantum{ region{ HH{ dispersion{ lines{ name = ... } } } } }
quantum{ region{ LH{ dispersion{ lines{ name = ... } } } } }
quantum{ region{ SO{ dispersion{ lines{ name = ... } } } } }

Properties

usage: $required$
type: character string

Functionality

Is a name of the dispersions which also defines the names of the output files.

dispersion{ lines{ k_max } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ lines{ k_max = ... } } } } }
quantum{ region{ L{ dispersion{ lines{ k_max = ... } } } } }
quantum{ region{ X{ dispersion{ lines{ k_max = ... } } } } }
quantum{ region{ Delta{ dispersion{ lines{ k_max = ... } } } } }
quantum{ region{ HH{ dispersion{ lines{ k_max = ... } } } } }
quantum{ region{ LH{ dispersion{ lines{ k_max = ... } } } } }
quantum{ region{ SO{ dispersion{ lines{ k_max = ... } } } } }

Properties

usage: $required$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Functionality

Specifies a maximum absolute value (radius) for the k-vector in $n m^{- 1}$ .

dispersion{ lines{ spacing } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ lines{ spacing = ... } } } } }
quantum{ region{ L{ dispersion{ lines{ spacing = ... } } } } }
quantum{ region{ X{ dispersion{ lines{ spacing = ... } } } } }
quantum{ region{ Delta{ dispersion{ lines{ spacing = ... } } } } }
quantum{ region{ HH{ dispersion{ lines{ spacing = ... } } } } }
quantum{ region{ LH{ dispersion{ lines{ spacing = ... } } } } }
quantum{ region{ SO{ dispersion{ lines{ spacing = ... } } } } }

Properties

usage: $required$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Functionality

Specifies approximate spacing for intermediate points in the path segments in $n m^{- 1}$ .

dispersion{ full{ } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ full{ } } } } }
quantum{ region{ L{ dispersion{ full{ } } } } }
quantum{ region{ X{ dispersion{ full{ } } } } }
quantum{ region{ Delta{ dispersion{ full{ } } } } }
quantum{ region{ HH{ dispersion{ full{ } } } } }
quantum{ region{ LH{ dispersion{ full{ } } } } }
quantum{ region{ SO{ dispersion{ full{ } } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Calculates dispersion in 1D/2D/3D k-space depending on simulation dimensionality and pereodic boundary conditions.

dispersion{ full{ name } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ full{ name = ... } } } } }
quantum{ region{ L{ dispersion{ full{ name = ... } } } } }
quantum{ region{ X{ dispersion{ full{ name = ... } } } } }
quantum{ region{ Delta{ dispersion{ full{ name = ... } } } } }
quantum{ region{ HH{ dispersion{ full{ name = ... } } } } }
quantum{ region{ LH{ dispersion{ full{ name = ... } } } } }
quantum{ region{ SO{ dispersion{ full{ name = ... } } } } }

Properties

usage: $required$
type: character string

Functionality

Is a name of the dispersion which also defines the name of the output file.

dispersion{ full{ kxgrid{ }, … } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kzgrid{ } } } } } }
quantum{ region{ L{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ L{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ L{ dispersion{ full{ kzgrid{ } } } } } }
quantum{ region{ X{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ X{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ X{ dispersion{ full{ kzgrid{ } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kzgrid{ } } } } } }
quantum{ region{ HH{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ HH{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ HH{ dispersion{ full{ kzgrid{ } } } } } }
quantum{ region{ LH{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ LH{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ LH{ dispersion{ full{ kzgrid{ } } } } } }
quantum{ region{ SO{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ SO{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ SO{ dispersion{ full{ kzgrid{ } } } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Specifies a grid{...} in k-space for a 1D/2D/3D plot of the energy dispersion E(kx, ky, kz). Allowed only, if simulation is periodic along respective direction and current quantum region extends over the entire domain.

dispersion{ full{ kxgrid{ line{ } }, … } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kzgrid{ line{ } } } } } } }
quantum{ region{ L{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ L{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ L{ dispersion{ full{ kzgrid{ line{ } } } } } } }
quantum{ region{ X{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ X{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ X{ dispersion{ full{ kzgrid{ line{ } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kzgrid{ line{ } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kzgrid{ line{ } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kzgrid{ line{ } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kzgrid{ line{ } } } } } } }

Properties

usage: $required$
items: minimum 2

Functionality

—

dispersion{ full{ kxgrid{ line{ pos } }, … } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ full{ kxgrid{ line{ pos = ... } } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kygrid{ line{ pos = ... } } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kzgrid{ line{ pos = ... } } } } } } }
quantum{ region{ L{ dispersion{ full{ kxgrid{ line{ pos = ... } } } } } } }
quantum{ region{ L{ dispersion{ full{ kygrid{ line{ pos = ... } } } } } } }
quantum{ region{ L{ dispersion{ full{ kzgrid{ line{ pos = ... } } } } } } }
quantum{ region{ X{ dispersion{ full{ kxgrid{ line{ pos = ... } } } } } } }
quantum{ region{ X{ dispersion{ full{ kygrid{ line{ pos = ... } } } } } } }
quantum{ region{ X{ dispersion{ full{ kzgrid{ line{ pos = ... } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kxgrid{ line{ pos = ... } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kygrid{ line{ pos = ... } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kzgrid{ line{ pos = ... } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kxgrid{ line{ pos = ... } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kygrid{ line{ pos = ... } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kzgrid{ line{ pos = ... } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kxgrid{ line{ pos = ... } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kygrid{ line{ pos = ... } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kzgrid{ line{ pos = ... } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kxgrid{ line{ pos = ... } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kygrid{ line{ pos = ... } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kzgrid{ line{ pos = ... } } } } } } }

Properties

usage: $required$
type: real number
values: no constraints
unit: ${nm}^{- 1}$

Functionality

—

dispersion{ full{ kxgrid{ line{ spacing } }, … } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ full{ kxgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kygrid{ line{ spacing = ... } } } } } } }
quantum{ region{ Gamma{ dispersion{ full{ kzgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ L{ dispersion{ full{ kxgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ L{ dispersion{ full{ kygrid{ line{ spacing = ... } } } } } } }
quantum{ region{ L{ dispersion{ full{ kzgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ X{ dispersion{ full{ kxgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ X{ dispersion{ full{ kygrid{ line{ spacing = ... } } } } } } }
quantum{ region{ X{ dispersion{ full{ kzgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kxgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kygrid{ line{ spacing = ... } } } } } } }
quantum{ region{ Delta{ dispersion{ full{ kzgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kxgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kygrid{ line{ spacing = ... } } } } } } }
quantum{ region{ HH{ dispersion{ full{ kzgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kxgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kygrid{ line{ spacing = ... } } } } } } }
quantum{ region{ LH{ dispersion{ full{ kzgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kxgrid{ line{ spacing = ... } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kygrid{ line{ spacing = ... } } } } } } }
quantum{ region{ SO{ dispersion{ full{ kzgrid{ line{ spacing = ... } } } } } } }

Properties

usage: $required$
type: real number
values: [1e-6, ...)
unit: ${nm}^{- 1}$

Functionality

—

dispersion{ superlattice{ } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ superlattice{ } } } } }
quantum{ region{ L{ dispersion{ superlattice{ } } } } }
quantum{ region{ X{ dispersion{ superlattice{ } } } } }
quantum{ region{ Delta{ dispersion{ superlattice{ } } } } }
quantum{ region{ HH{ dispersion{ superlattice{ } } } } }
quantum{ region{ LH{ dispersion{ superlattice{ } } } } }
quantum{ region{ SO{ dispersion{ superlattice{ } } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Is a convenience group to calculate superlattice dispersion $E (k_{S L})$ along periodic directions. The intervals are set automatically to $[- π / L_{i}, π / L_{i}]$ , where $L_{i}$ is the simulation domain range along periodic directions with $i = x, y, z$ .

dispersion{ superlattice{ name } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ superlattice{ name = ... } } } } }
quantum{ region{ L{ dispersion{ superlattice{ name = ... } } } } }
quantum{ region{ X{ dispersion{ superlattice{ name = ... } } } } }
quantum{ region{ Delta{ dispersion{ superlattice{ name = ... } } } } }
quantum{ region{ HH{ dispersion{ superlattice{ name = ... } } } } }
quantum{ region{ LH{ dispersion{ superlattice{ name = ... } } } } }
quantum{ region{ SO{ dispersion{ superlattice{ name = ... } } } } }

Properties

usage: $required$
type: character string

Functionality

Is a name of the dispersion which also defines the name of the output file.

dispersion{ superlattice{ num_points } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ superlattice{ num_points = ... } } } } }
quantum{ region{ L{ dispersion{ superlattice{ num_points = ... } } } } }
quantum{ region{ X{ dispersion{ superlattice{ num_points = ... } } } } }
quantum{ region{ Delta{ dispersion{ superlattice{ num_points = ... } } } } }
quantum{ region{ HH{ dispersion{ superlattice{ num_points = ... } } } } }
quantum{ region{ LH{ dispersion{ superlattice{ num_points = ... } } } } }
quantum{ region{ SO{ dispersion{ superlattice{ num_points = ... } } } } }

Properties

usage: $conditional$
type: integer
values: $z \geq 2$

Functionality

Is a convenience keyword to specifies number of points along all appropriate directions in k space.

dispersion{ superlattice{ num_points_x, … } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ superlattice{ num_points_x = ... } } } } }
quantum{ region{ Gamma{ dispersion{ superlattice{ num_points_y = ... } } } } }
quantum{ region{ Gamma{ dispersion{ superlattice{ num_points_z = ... } } } } }
quantum{ region{ L{ dispersion{ superlattice{ num_points_x = ... } } } } }
quantum{ region{ L{ dispersion{ superlattice{ num_points_y = ... } } } } }
quantum{ region{ L{ dispersion{ superlattice{ num_points_z = ... } } } } }
quantum{ region{ X{ dispersion{ superlattice{ num_points_x = ... } } } } }
quantum{ region{ X{ dispersion{ superlattice{ num_points_y = ... } } } } }
quantum{ region{ X{ dispersion{ superlattice{ num_points_z = ... } } } } }
quantum{ region{ Delta{ dispersion{ superlattice{ num_points_x = ... } } } } }
quantum{ region{ Delta{ dispersion{ superlattice{ num_points_y = ... } } } } }
quantum{ region{ Delta{ dispersion{ superlattice{ num_points_z = ... } } } } }
quantum{ region{ HH{ dispersion{ superlattice{ num_points_x = ... } } } } }
quantum{ region{ HH{ dispersion{ superlattice{ num_points_y = ... } } } } }
quantum{ region{ HH{ dispersion{ superlattice{ num_points_z = ... } } } } }
quantum{ region{ LH{ dispersion{ superlattice{ num_points_x = ... } } } } }
quantum{ region{ LH{ dispersion{ superlattice{ num_points_y = ... } } } } }
quantum{ region{ LH{ dispersion{ superlattice{ num_points_z = ... } } } } }
quantum{ region{ SO{ dispersion{ superlattice{ num_points_x = ... } } } } }
quantum{ region{ SO{ dispersion{ superlattice{ num_points_y = ... } } } } }
quantum{ region{ SO{ dispersion{ superlattice{ num_points_z = ... } } } } }

Properties

usage: $conditional$
type: integer
values: $z \geq 2$

Functionality

Specifies number of points along x direction in k space where dispersion is calculated. The simulation must be periodic along the x, y, or z directions in the position space.

dispersion{ output_dispersions{ } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ output_dispersions{ } } } } }
quantum{ region{ L{ dispersion{ output_dispersions{ } } } } }
quantum{ region{ X{ dispersion{ output_dispersions{ } } } } }
quantum{ region{ Delta{ dispersion{ output_dispersions{ } } } } }
quantum{ region{ HH{ dispersion{ output_dispersions{ } } } } }
quantum{ region{ LH{ dispersion{ output_dispersions{ } } } } }
quantum{ region{ SO{ dispersion{ output_dispersions{ } } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Outputs all defined dispersions.

dispersion{ output_dispersions{ max_num } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ output_dispersions{ max_num = ... } } } } }
quantum{ region{ L{ dispersion{ output_dispersions{ max_num = ... } } } } }
quantum{ region{ X{ dispersion{ output_dispersions{ max_num = ... } } } } }
quantum{ region{ Delta{ dispersion{ output_dispersions{ max_num = ... } } } } }
quantum{ region{ HH{ dispersion{ output_dispersions{ max_num = ... } } } } }
quantum{ region{ LH{ dispersion{ output_dispersions{ max_num = ... } } } } }
quantum{ region{ SO{ dispersion{ output_dispersions{ max_num = ... } } } } }

Properties

usage: $optional$
type: integer
values: $1 \leq z \leq 9999$
default: not defined

Functionality

It is a maximum number of bands to print out.

dispersion{ output_masses{ } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ output_masses{ } } } } }
quantum{ region{ L{ dispersion{ output_masses{ } } } } }
quantum{ region{ X{ dispersion{ output_masses{ } } } } }
quantum{ region{ Delta{ dispersion{ output_masses{ } } } } }
quantum{ region{ HH{ dispersion{ output_masses{ } } } } }
quantum{ region{ LH{ dispersion{ output_masses{ } } } } }
quantum{ region{ SO{ dispersion{ output_masses{ } } } } }

Properties

usage: $optional$
items: maximum 1

Functionality

Outputs effective masses $m^{*}$ calculated from the dispersions, expressed in masses of a free electron $m_{0}$ , following the formula:

\frac{1}{m^{*}} = \frac{m_{0}}{ℏ^{2}} \cdot \frac{\partial^{2}}{\partial k^{2}} E (k),

where $k$ is a “distance” along the path onto which the related band structure is computed.

dispersion{ output_masses{ max_num } }

Calling sequence

quantum{ region{ Gamma{ dispersion{ output_masses{ max_num = ... } } } } }
quantum{ region{ L{ dispersion{ output_masses{ max_num = ... } } } } }
quantum{ region{ X{ dispersion{ output_masses{ max_num = ... } } } } }
quantum{ region{ Delta{ dispersion{ output_masses{ max_num = ... } } } } }
quantum{ region{ HH{ dispersion{ output_masses{ max_num = ... } } } } }
quantum{ region{ LH{ dispersion{ output_masses{ max_num = ... } } } } }
quantum{ region{ SO{ dispersion{ output_masses{ max_num = ... } } } } }

Properties

usage: $optional$
type: integer
values: $1 \leq z \leq 9999$
default: not defined

Functionality

It is a maximum number of bands to print out.

Last update: 17/04/2025