output_bandedges{ }¶

Calling sequence

classical{ output_bandedges{ } }

Properties

using: \(\mathrm{\textcolor{ForestGreen}{optional}}\)
items: \(\mathrm{maximum\;1}\)

Functionality

Output selected band edges (extrema of selected bands of bulk materials) and Fermi levels in one file named bandedges.dat.

Example

classical{
    output_bandedges{}

    Gamma{}
    HH{}
}

Nested keywords

profiles¶

Calling sequence

classical{ output_bandedges{ profiles } }

Properties

using: \(\mathrm{\textcolor{ForestGreen}{optional}}\)
type: \(\mathrm{enumerator}\)
values: \(\mathrm{Gamma\;/\;HH\;/\;LH\;/\;SO\;/\;X\;/\;Delta\;/\;L\;/\;electron\_fermi\_level\;/\;hole\_fermi\_level}\)
default: \(\mathrm{Gamma\;/\;HH\;/\;LH\;/\;SO\;/\;X\;/\;Delta\;/\;L\;/\;electron\_fermi\_level\;/\;hole\_fermi\_level}\)

Functionality

Enumerate band edges and quasi-Fermi levels for output. If this keyword is not defined then all profiles are written to the ouptut.

Examples

classical{
    output_bandedges{
        profiles = "Gamma"
    }

    Gamma{}
    HH{}
}

classical{
    output_bandedges{
        profiles = "Gamma HH electron_fermi_level"
    }

    Gamma{}
    HH{}
}

averaged¶

Calling sequence

classical{ output_bandedges{ averaged } }

Properties

using: \(\mathrm{\textcolor{ForestGreen}{optional}}\)
type: \(\mathrm{choice}\)
choices: \(\mathrm{yes\;/\;no}\)
default: \(\mathrm{no}\)

Functionality

If set to yes, then for each grid point the band gaps will be averaged between neighboring material grid points. If set to no, then abrupt discontinuities at interfaces introducing two points, four points, and eight points for each grid point for 1D, 2D, and 3D simulations, respectively.

Examples

classical{
    output_bandedges{
        averaged = yes
    }

    Gamma{}
    HH{}
}