common options

This page documents a range of widely-used command-line options that are understood by multiple programs in the QWWAD suite. Options, which are only specifically applicable to one or two specialised programs are not listed here.

Naming conventions

• Options are case sensitive and may consist of upper and lowercase letters. However, all options shall have unique names if case is ignored. E.g. "--temperature" and "--Temperature" shall not be used in the same program.
• Options shall, where possible, not contain hyphens or underscores. E.g. "--wellwidth" is preferred to "--well-width".

List of options

Universal

These are understood by all QWWAD programs:

--config  # Specify the name of the configuration file (see section below)
--help    # Display help information!
--verbose # Print extra information to screen when the program runs
--version # Display the current version of QWWAD

Geometry

These describe the geometry of a quantum heterostructure

--barrierwidth # Width of barrier [angstrom]
--wellwidth    # Width of quantum well [angstrom]
--nper    # Number of periods within a periodic structure

Band structure

These describe the energy band structure

--alpha       # Non-parabolicity parameter [1/eV]
--dcpermittivity # The relative dc permittivity for the entire structure
--mass        # Effective mass of a particle, at the band-edge, relative to free
              # electron
--wellmass    # Effective mass of a particle, at the band-edge, relative to free
              # electron, within the WELL region
--barriermass # Effective mass of a particle, at the band-edge, relative to
              # free electron, within the BARRIER region
--particle    # The species of particle being considered 'e'=electron;
              # 'l'=light-hole; 'h'=heavy-hole
--ptype       # Specifies the system as being p-doped
--vcb         # Band-edge potential [meV]
--barrierpotential # The potential of the barriers [meV]
--wavevector  # The wave-vector of the state being considered expressed relative
              # to pi/L, where L is the period length of the structure
--nval        # The number of equivalent valleys in the band-edge

Temperature

These describe the temperature of elements of the system

--Te # Carrier temperature [K]
--Tl # Lattice temperature [K]

Precision

These set the precision to use in calculations

--dE      # Step between energy samples [meV]
--dt      # Step between time samples [s]
--nenergy # Number of energy samples
--nk      # Number of wave-vector samples
--dzmax   # Maximum separation between spatial samples [angstrom]
--zresmin # Minimum resolution of spatial samples [1/angstrom]
--nz      # Number of spatial samples to use in calculations or output
--nz1per  # Number of spatial samples within one period of a periodic structure

Calculation range

These set the range of the values that are calculated

--Ecutoff # Maximum energy to consider [meV]
--nkbt    # Maximum energy to consider, in multiples of Boltzmann constant times carrier temperature
--nst     # Exact number of eigenstates to find
--nstmax  # Maximum number of eigenstates to find
--state   # A specific state index to study
--time    # Total time for propagation of the simulation [s]

Filenames

These override the default names of input/output files

--alloyfile      # Name of the file that specifies the nominal alloy composition
--alphafile      # Name of the file that specifies the band-edge non-parabolicity parameter (in the growth direction)
--bandedgepotentialfile # Name of the file that specifies the band edge potential profile
--carrierdensityfile # Name of the file that specifies the carrier density profile
--chargefile     # Name of the file that specifies the charge density profile
--dcpermittivityfile # Name of the file that specifies the dc permittivity profile
--degeneracyfile # Name of the file containing subband degeneracies
--dopingfile     # Name of the file that specifies the volume doping profile
--energyfile     # Name of the file that specifies the energy eigenstates
--interfacesfile # Name of the file that specifies interface locations in a heterostructure
--infile         # Name of the file containing general input data
--layerfile      # Name of the file that describes the layers in a heterostructure
--massfile       # Name of the file that describes the (quantization) effective mass profile
--outfile        # Name of the file containing general output data
--populationfile # Name of file containing subband populations
--totalpotentialfile # Name of the file that specifies the total confining potential
--wffileprefix   # Prefix to use in wavefunction filenames
--wffileext      # Extension to use in wavefunction filenames