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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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{ }
lapack{ accuracy }
arpack{ }
arpack{ accuracy }
arpack{ iterations }
arpack{ energy_cutoff }
arpack{ initial_energy_cutoff }
arpack{ preconditioner }
arpack{ order_polynomial }
k_integration{ }
k_integration{ relative_size }
k_integration{ 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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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.

Note

It is a default eigensolver for 1-band model without magnetic field in 1) 1D simulation and in 2) 1D, 2D, and 3D simulations when quantum{ region{ quantize_x{ }, … } } is called.

lapack{ accuracy }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: real number
values: $0.0 \leq r \leq 10^{-6}$
default: $r=0.0$
unit: $\mathrm{eV}$

Functionality

Requested absolute accuracy of found eigenvalues to be lower than or equal to the value set here. The default value 0.0 means that the routine will try to achieve the best possible accuracy.

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: $\mathrm{\textcolor{ForestGreen}{optional}}$
items: maximum 1

Functionality

Organizes parameters of ARPACK eigensolver.

Note

This is the default eigensolver for 1-band models 1) without magnetic field in 2D and 3D simulations, and in 2) 1D, 2D, and 3D simulations with magnetic field or force_pauli_solver set to yes.

Warning

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

arpack{ accuracy }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: real number
values: $10^{-16} \leq r \leq 10^{-6}$
default: $r=1e-10$
unit: $\mathrm{-}$

Functionality

Relative accuracy of the Ritz values which are approximating eigenvalues. See Rayleigh-Ritz method for reference.

arpack{ iterations }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: integer
values: no constraints
default: $z=100000$

Functionality

Sets the maximum number of iterations allowed in this solver.

arpack{ energy_cutoff }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: real number
values: [1e-3, ...)
default: $r=0.3$
unit: $\mathrm{eV}$

Functionality

Sets the maximum eigenenergy of the conduction-band states ($E_{c,max} = E_{c1} + Delta E$) or minimum energy of the valence-band states ($E_{v,min} = E_{v1} - Delta E$) to be found by the solver, where $E_{c1}$ is the energy of the first electron state in the conduction band (the lowest one), $E_{v1}$ is the energy of the first hole state in the valence bands (the highest one), and $Delta E = r$ is defined by this keyword.

arpack{ initial_energy_cutoff }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: real number
values: no constraints
unit: $\mathrm{eV}$

Functionality

If specified then Chebyshev or Legendre polynomials (according to what is selected in arpack{ preconditioner }) are used for preconditioning in the first iteration of the eigensolver.

Then it also sets the maximum eigenenergy of the conduction-band states ($E_{c,max} = E_{cb} + Delta E$) or minimum energy of the valence-band states ($E_{v,min} = VBO - Delta E$) for the first iteration of the solver, where $E_{cb}$ is the minimum of the conduction band, $VBO$ is the top valence band energy, and $Delta E = r$ is defined by this keyword.

Attention

It is advised not to specify this value, unless it is already known, where the energy spectrum is located. It is very easy to destabilize the solver when specifying this keyword.

arpack{ preconditioner }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: choice
values: polynomial or chebyshev or legendre
default: chebyshev

Functionality

Selects type of polynomials for the preconditioner used in this solver.

When polynomial is selected, then quantum{ region{ kp_6band{ arpack{ energy_cutoff } } } } and arpack{ initial_energy_cutoff } are not used, even if specified. These polynomials give the slowest convergence but stable.

Selecting chebyshev or legendre results in the algorithm using the value specified in quantum{ region{ kp_6band{ arpack{ energy_cutoff } } } } or its default. The arpack{ initial_energy_cutoff } is used only if specified for the first iteration.

arpack{ order_polynomial }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: integer
values: $z \geq 0$
default: $z=20$

Functionality

Sets the order of the polynomial used for the preconditioning.

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: $\mathrm{\textcolor{ForestGreen}{optional}}$
items: maximum 1

Functionality

Provides options for integration over $\mathbf{k_{||}}$ 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: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: real number
values: $10^{-3} \leq r \leq 10.0$
default: $z=1$
unit: $\mathrm{eV}$

Functionality

—

k_integration{ symmetry }

Calling sequence

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

Properties

usage: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: choice
values: none; C2; C4; D2; D4; C6; D6`
default: none

Functionality

If symmetry = none then the solver does not reduce number of $\mathbf{k_{||}}$ points. If symmetry = C2 then the solver assumes $C_2$ symmetry of Brillouin zone to reduce number of $\mathbf{k_{||}}$ points. Analogously for the other choices.

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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: choice
values: yes or no
default: no

Functionality

When ste to yes then wave functions computed at the $\Gamma$ 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: $\mathrm{\textcolor{ForestGreen}{optional}}$
items: maximum 1

Functionality

These groups provide keywords to define a path for computation of $\mathbf{k_{||}}$ and $\mathbf{k_{\tiny{superlattice}}}$ (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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
type: vector of 3 real numbers: $(r_1, r_2, r_3)$
values: no constraints
unit: $\mathrm{nm^{-1}}$

Functionality

Is a k-point represented by vector $[k_x, k_y, k_z]$.

For 1D simulation the $\mathbf{k_{||}}$ 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 $\mathbf{k_{||}}$ space is a $k_z$ axis so $k_z$ can be freely choosed. $kx$ 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 $\mathbf{k_{||}}$ 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: $\mathrm{\textcolor{Dandelion}{conditional}}$
type: real number
values: [1e-6, ...)
unit: $\mathrm{nm^{-1}}$

Functionality

Specifies approximate spacing for intermediate points in the path segments in $nm^{-1}$. 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: $\mathrm{\textcolor{Dandelion}{conditional}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
type: real number
values: [1e-6, ...)
unit: $\mathrm{nm^{-1}}$

Functionality

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

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

Functionality

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

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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
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: $\mathrm{\textcolor{WildStrawberry}{required}}$
type: real number
values: no constraints
unit: $\mathrm{nm^{-1}}$

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

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: $\mathrm{\textcolor{ForestGreen}{optional}}$
items: maximum 1

Functionality

Is a convenience group to calculate superlattice dispersion $E(k_{SL})$ along periodic directions. The intervals are set automatically to $[-\pi/L_i, \pi/L_i]$, 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: $\mathrm{\textcolor{WildStrawberry}{required}}$
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: $\mathrm{\textcolor{Dandelion}{conditional}}$
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: $\mathrm{\textcolor{Dandelion}{conditional}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
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: $\mathrm{\textcolor{ForestGreen}{optional}}$
items: maximum 1

Functionality

Outputs effective masses $m^*$ calculated from the dispersions, expressed in masses of a free electron $m_0$, following the formula:

\[\frac{1}{m^*} = \frac{m_0}{\hbar^2}\cdot\frac{\partial^2}{\partial k^2} E\left(k\right),\]

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: $\mathrm{\textcolor{ForestGreen}{optional}}$
type: integer
values: $1 \leq z \leq 9999$
default: not defined

Functionality

It is a maximum number of bands to print out.

Last update: 2025-08-14