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 tono
, 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{} }