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¶

key word	:	calculation.fullBandStructure.kSpaceGridNumber
possible values	:	3\(\times\)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	:	the small k-space grid number 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]

key word	:	calculation.fullBandStructure.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 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]

key word	:	calculation.fullBandStructure.isoEnergyValue
possible values	:	n\(\times\)1 or 1\(\times\)n double array with n an integer
default value	:	Fermi energy.
description	:	Iso-energy sufaces (the fermi sphere) of the bands will
		be calculated at each value listed in theisoEnergyValue.
		Note that its values are measured from the Fermi energy.
an example	:	calculation.fullBandStructure.isoEnergyValue = [-0.6 1.0]