output_bandedges{ }

Calling sequence

classical{ output_bandedges{ } }

Properties
  • usage: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;group}}\)

  • 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
  • usage: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;group}}\)

  • type: \(\mathrm{enumerator}\)

  • values: Gamma; HH; LH; SO; X; Delta; L; electron_fermi_level; hole_fermi_level

  • default: 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
  • usage: \(\mathrm{\textcolor{ForestGreen}{optional\;within\;the\;group}}\)

  • type: \(\mathrm{choice}\)

  • choices: yes; no

  • default: 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{}
}