Example: Generating an Excited State with and Electron Hole¶

#! /bin/sh

# There is the possibility define the excitation of an electron from a low
# lying, localized band to a virtual band. The ElectronHole key does allow the
# specification of the original band and the spin of the electron. The
# EnforcedSpinPolarization key allows to restrict the spin polarization of the
# whole system.

$AMSBIN/ams <<eor

Task SinglePoint

System
  Atoms
    Si.frozen_core -0.67875 -0.67875 -0.67875
    Si              0.67875  0.67875  0.67875
  End
  Lattice
      0.000  2.715  2.715
      2.715  0.000  2.715
      2.715  2.715  0.000
  End
End

Engine Band

  TITLE Untitled

  Basis
    Type DZP
    Core None
    PerAtomType Symbol=Si.frozen_core Type=DZP Core=Large
  End

  XC
     LDA SCF VWN
  END

  Unrestricted Yes

  ElectronHole
      BandIndex 1
      SpinIndex 1
  End

  EnforcedSpinPolarization 0
EndEngine
eor