Parameters for calculating fullBandStructure
Parameters here are for calculating the full (3d) band structure. Fermi sphere (fermi surface, iso-energy surface) is also calculated.
calculation.fullBandStructure.kSpaceGridNumber
keyword: calculation.fullBandStructure.kSpaceGridNumber
possible values: 3 x 1 integer array
default value: the value of calculation.k_spacegrids.number which was used in the Hamiltonian calculation, or [9 9 9] if an user provided Hamiltonian is used.
description: number of small k-space grids in each direction which, together with kSpaceGridShift, is used to produce a set of grid points, at which the band energies are calculated.
an example:
calculation.fullBandStructure.kSpaceGridNumber = ...
[10 10 10]'
calculation.fullBandStructure.kSpaceGridShift
keyword: calculation.fullBandStructure.kSpaceGridShift
possible values: 3 x 1 or 1 x 3 array, [s_1, s_2, s_3], with each s_i a double number between 0 and 1.
default value: if the fullBandStructure.kSpaceGridNumber is given, or if an user provided Hamiltonian is used, the default value is [0 0 0], otherwise the default value is the value of calculation.k_spacegrids.shift which was used in the hamiltonian calculation.
description: k-space grid point shift. While all s_i are set to be 0, the Gamma point is always among the k-space grid points being generated; otherwise, the k-space grid points will be shifted s_1, s_2, and s_3 grid length along their grid vector directions, respectively.
an example:
calculation.fullBandStructure.kSpaceGridShift = ...
[1/2 1/2 1/2]'
calculation.fullBandStructure.waveFunctionQ
keyword: calculation.fullBandStructure.waveFunctionQ
possible values: true or false
default value: false
description: If true, electronic wave functions corresponding to the band energies will also be calculated.
an example:
calculation.fullBandStructure.waveFunctionQ = true
calculation.fullBandStructure.isoEnergySurfaceQ
keyword: calculation.fullBandStructure.isoEnergySurfaceQ
possible values: true or false
default value: false
description: If true, iso-energy surfaces (the fermi sphere) of the bands will be calculated at each value listed in the isoEnergyValue.
an example:
calculation.fullBandStructure.isoEnergySurfaceQ = true
calculation.fullBandStructure.isoEnergyValue
keyword: calculation.fullBandStructure.isoEnergyValue
possible values: n x 1 or 1 x n double array with n an integer
default value: Fermi energy.
description: If isoEnergySurfaceQ is true, iso-energy surfaces (the fermi sphere) of the bands will be calculated at each value listed in the isoEnergyValue. Note that its values are measured from the Fermi energy.
an example:
calculation.fullBandStructure.isoEnergyValue = [-0.6 1.0]
calculation.transChannel.kSpaceGridShift
keyword: calculation.transChannel.kSpaceGridShift
possible values: 3\(\times\)1 or 1\(\times\)3 array, [s\(_1\), s\(_2\), s\(_3\)], with each s\(_i\) a double number between 0 and 1.
default value: if the transChannel.kSpaceGridNumber is given, or if an user provided Hamiltonian is used, the default value is [0 0 0], otherwise the default value is the value of calculation.k_spacegrids.shift which was used in the Hamiltonian calculation.
description: k-space grid point shift. While all s\(_i\) are set to be 0, the Gamma point is always among the k-space grid points being generated; otherwise, the k-space grid points will be shifted s\(_1\), s\(_2\), and s\(_3\) grid lengths along their grid vector directions, respectively.
an example:
calculation.transChannel.kSpaceGridShift = [1/2 1/2 1/2]