Output{ }

Calling sequence

Output{ }

Dependencies

Exactly one of EnergyResolvedPlots must be defined if EnergyResolvedPlotsMinimumEnergyGridSpacing is defined.
Exactly one of EnergyResolvedPlots must be defined if EnergyResolvedPlotsFullRealSpaceResolutionForCurrent is defined.

Functionality

Specifications of the output data and formats.

Example

Output{
    EnergyResolvedPlots = yes
    EnergyResolvedPlotsMinimumEnergyGridSpacing = 0.5
    EnergyResolvedPlotsFullRealSpaceResolutionForCurrent = yes

    EnergyResolvedGain = yes
    EnergyResolvedGainForEachPhotonEnergy = yes

    PlotDispersion = 2
    InPlaneKResolvedData = yes

    FLDFormat = yes
    VTKFormat = yes
    GnuplotFormat = yes

    ScaleWaveFunction = 1.0
    SXYZBasis = no
    WavefunctionComponents = no
}

The following keywords are available within this group:

EnergyResolvedPlots

Calling sequence

Output{ EnergyResolvedPlots }

Properties

values: yes or no
default: no

Functionality

If yes, output energy- and position-resolved plots for the local density of states, electron density, and current density.

EnergyResolvedPlotsMinimumEnergyGridSpacing

Calling sequence

Output{ EnergyResolvedPlotsMinimumEnergyGridSpacing }

Properties

type: real number
values: [0.0, ...)

Functionality

—

EnergyResolvedPlotsFullRealSpaceResolutionForCurrent

Calling sequence

Output{ EnergyResolvedPlotsFullRealSpaceResolutionForCurrent }

Properties

values: yes or no
default: yes

Functionality

—

EnergyResolvedGain

Calling sequence

Output{ EnergyResolvedGain }

Properties

values: yes or no
default: no

Functionality

If yes, output energy- and position-resolved plots for the gain spectrum.

Note

Gain is output only for the voltages in the range between Vmin and Vmax.

EnergyResolvedGainForEachPhotonEnergy

Calling sequence

Output{ EnergyResolvedGainForEachPhotonEnergy }

Properties

values: yes or no
default: no

Functionality

Determines whether to output energy-resolved gain spectrum for each photon energy.

PlotDispersion

Calling sequence

Output{ PlotDispersion }

Properties

type: integer
values: \(0 \leq z \leq 2\)

Functionality

Choose the format of output data:

0 = output data at the smallest in-plane k shifted

1 = output data only at the smallest in-plane k (output file names *_ZoneCenter)

2 = output data summed over in-plane k (output file names *_WithDispersion)

InPlaneKResolvedData

Calling sequence

Output{ InPlaneKResolvedData }

Properties

values: yes or no
default: no

Functionality

If yes, output in-plane k-resolved data of the wavefunctions, spectral functions, current densities, etc.

Properties

values: yes or no
default: no

FLDFormat

Calling sequence

Output{ FLDFormat }

Properties

values: yes or no
default: no

Functionality

If yes, output energy-resolved data in the AVS/Express format (.fld extension).

VTKFormat

Calling sequence

Output{ FLDFormat }

Properties

values: yes or no
default: yes

Functionality

If yes, output energy-resolved data in the VTK format (.vtr extension).

GnuplotFormat

Calling sequence

Output{ GnuplotFormat }

Properties

values: yes or no
default: yes

Functionality

If yes, output energy-resolved data in the Gnuplot format (.plt extension). In a File Explorer, double-click on the file to generate gnuplot figure.

ScaleWaveFunction

Calling sequence

Output{ ScaleWaveFunction }

Properties

type: real number
default: \(r=1.0\)

Functionality

Scale the output of the square of the wavefunctions by the given factor.

WavefunctionComponents

Calling sequence

Output{ WavefunctionComponents }

Properties

values: yes or no

Functionality

If yes, output the spinor components of the wavefunctions in respective bases. Default is yes for NumberOfBands less than 8, and no for 8-band model.

SXYZBasis

Calling sequence

Output{ SXYZBasis }

Properties

values: yes or no
default: no

Functionality

If yes, output the wavefunction components in the S-X-Y-Z basis (only effective in the 8-band model).

Last update: 04/11/2024