kp_6band{ }
Calling sequence
quantum{ region{ kp_6band{ } } }
Properties
usage:
items: maximum 1
Functionality
Solves 6-band
Nested keywords
lapack{ }
Calling sequence
quantum{ region{ kp_6band{ lapack{ } } } }
Properties
—
Functionality
LAPACK eigensolver: solves dense matrix problem (for 1D and small 2D systems only)
arpack{ }
Calling sequence
quantum{ region{ kp_6band{ arpack{ } } } }
Properties
—
Functionality
ARPACK eigensolver (default) ARPACK should be faster for large matrices (N > 1000) where only a few eigenvalues are sought (~5-30).
kp_parameters{ }
Calling sequence
quantum{ region{ kp_6band{ kp_parameters{ } } } }
Properties
—
Functionality
advanced manipulation of
Attention
The groups use_Luttinger_parameters
and approximate_kappa
are available only for simulations with zincblende crystal symmetry.
kp_parameters{ use_Luttinger_parameters }
Calling sequence
quantum{ region{ kp_6band{ kp_parameters{ use_Luttinger_parameters } } } }
Properties
—
Functionality
By default the solver uses the DKK (Dresselhaus-Kip-Kittel) parameters (L, M, N).
If enabled then it uses Luttinger parameters (
- value:
yes
orno
- default:
no
kp_parameters{ approximate_kappa } }
Calling sequence
quantum{ region{ kp_6band{ kp_parameters{ approximate_kappa } } } }
Properties
—
Functionality
By default the
- value:
yes
orno
- default:
no
k_integration{ }
Calling sequence
quantum{ region{ kp_6band{ k_integration{ } } } }
Properties
—
Functionality
Provides options for integration over no_density = no
). Therefore, k_integration{}
is required. If you do not need a quantum mechanical density, e.g. because you are not interested in a self-consistent simulation, the calculation is much faster if you use (no_density = yes
). Then you can omit k_integration{}
and only the eigenstates for
k_integration{ relative_size }
Calling sequence
quantum{ region{ kp_6band{ k_integration{ relative_size } } } }
Properties
—
Functionality
Range of
- value:
float between 0.0 and 1.0
- default:
1.0
k_integration{ max_symmetry }
Calling sequence
quantum{ region{ kp_6band{ k_integration{ max_symmetry } } } }
Properties
—
Functionality
If max_symmetry = no
then the solver does not use symmetry of Brillouin zone to reduce number of
If max_symmetry = C2
then the solver uses up to
If max_symmetry = full
then the solver uses full symmetry of Brillouin zone to reduce number of
- value:
1 or no 2 or C2 3 or full
- default:
full
k_integration{ num_points }
Calling sequence
quantum{ region{ kp_6band{ k_integration{ num_points } } } }
Properties
—
Functionality
number of num_points
.
In 2D, the number of Schrödinger equations that have to be solved depends linearly on num_points
.
- value:
integer > 1
- default:
10
k_integration{ num_subpoints }
Calling sequence
quantum{ region{ kp_6band{ k_integration{ num_subpoints } } } }
Properties
—
Functionality
number of points between two
- value:
integer >= 1
- default:
5
k_integration{ force_k0_subspace }
Calling sequence
quantum{ region{ kp_6band{ k_integration{ force_k0_subspace } } } }
Properties
—
Functionality
If set to yes
,
- value:
yes
orno
- default:
no
dispersion{ }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ } } } }
Properties
—
Functionality
These groups provide keywords to define a path for computation of k_integration{ }
.
dispersion{ lines{ } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ lines{ } } } } }
Properties
—
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{ kp_6band{ dispersion{ lines{ name } } } } }
Properties
—
Functionality
- value:
string
Is a name of the dispersions which also defines the names of the output files.
dispersion{ lines{ k_max } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ lines{ k_max } } } } }
Properties
—
Functionality
- value:
float
Specifies a maximum absolute value (radius) for the k-vector in
dispersion{ lines{ spacing } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ lines{ spacing } } } } }
Properties
—
Functionality
- value:
float
Specifies approximate spacing for intermediate points in the path segments in
dispersion{ path{ } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ path{ } } } } }
Properties
—
Functionality
Calculates dispersion along custom path in k-space. Multiple instances are allowed.
dispersion{ path{ name } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ path{ name } } } } }
Properties
—
Functionality
Is a name of the dispersions which also defines the names of the output files.
- value:
string
dispersion{ path{ point{ } } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ path{ point{ } } } } } }
Properties
—
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{ kp_6band{ dispersion{ path{ point{ k } } } } } }
Properties
—
Functionality
- value:
3D float vector
Is a k-point represented by vector
For 1D simulation the
for 2D simulation the
for 3D simulation the
dispersion{ path{ spacing } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ path{ spacing } } } } }
Properties
—
Functionality
- value:
float
Specifies approximate spacing for intermediate points in the path segments in num_points
.
dispersion{ path{ num_points } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ path{ num_points } } } } }
Properties
—
Functionality
- value:
integer > 1
Specifies number of points (intermediate + two corner points) for each single path segment. Excludes spacing
.
dispersion{ full{ } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ full{ } } } } }
Properties
—
Functionality
Calculates dispersion in 1D/2D/3D k-space depending on simulation dimensionality and pereodic boundary conditions.
dispersion{ full{ name } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ full{ name } } } } }
Properties
—
Functionality
- value:
string
Is a name of the dispersion which also defines the name of the output file.
dispersion{ full{ kxgrid{ }, … } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ full{ kxgrid{ } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kygrid{ } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kzgrid{ } } } } } }
Properties
—
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 x-direction and current quantum region extends over the whole x-domain.
The options are same as grid{ }
dispersion{ full{ kxgrid{ line{ } }, … } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ full{ kxgrid{ line{ } } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kygrid{ line{ } } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kzgrid{ line{ } } } } } } }
Properties
—
Functionality
—
dispersion{ full{ kxgrid{ line{ pos } }, … } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ full{ kxgrid{ line{ pos } } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kygrid{ line{ pos } } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kzgrid{ line{ pos } } } } } } }
Properties
—
Functionality
—
dispersion{ full{ kxgrid{ line{ spacing } }, … } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ full{ kxgrid{ line{ spacing } } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kygrid{ line{ spacing } } } } } } }
quantum{ region{ kp_6band{ dispersion{ full{ kzgrid{ line{ spacing } } } } } } }
Properties
—
Functionality
—
dispersion{ superlattice{ } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ superlattice{ } } } } }
Properties
—
Functionality
Is a convenience group to calculate superlattice dispersion
dispersion{ superlattice{ name } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ superlattice{ name } } } } }
Properties
—
Functionality
- value:
string
Is a name of the dispersion which also defines the name of the output file.
dispersion{ superlattice{ num_points } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ superlattice{ num_points } } } } }
Properties
—
Functionality
Is a convenience keyword to specifies number of points along all appropriate directions in k space.
- value:
any integer > 1
dispersion{ superlattice{ num_points_x, … } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ superlattice{ num_points_x } } } } }
quantum{ region{ kp_6band{ dispersion{ superlattice{ num_points_y } } } } }
quantum{ region{ kp_6band{ dispersion{ superlattice{ num_points_z } } } } }
Properties
—
Functionality
- value:
any integer > 1
Specifies number of points along x direction in k space where dispersion is calculated. The simulation must be periodic along the x direction in direct space. Specifies number of points along y direction in k space where dispersion is calculated. The simulation must be periodic along the y direction in direct space. Specifies number of points along z direction in k space where dispersion is calculated. The simulation must be periodic along the z direction in direct space.
dispersion{ output_dispersions{ } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ output_dispersions{ } } } } }
Properties
—
Functionality
Outputs all defined dispersions.
dispersion{ output_dispersions{ max_num } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ output_dispersions{ max_num } } } } }
Properties
—
Functionality
Is a number of bands to print out
- value:
any integer between 1 and 9999
dispersion{ output_masses{ } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ output_masses{ } } } } }
Properties
—
Functionality
Outputs effective masses
where
dispersion{ output_masses{ max_num } }
Calling sequence
quantum{ region{ kp_6band{ dispersion{ output_masses{ max_num } } } } }
Properties
—
Functionality
Outputs effective masses calculated from the dispersions.
- value:
any integer between 1 and 9999
Last update: 03/04/2025