#! /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.
$ADFBIN/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
ByAtomType
Si.frozen_core Type=DZP core=Large
End
End
XC
LDA SCF VWN
END
UNRESTRICTED
ElectronHole
BandIndex 1
SpinIndex 1
End
EnforcedSpinPolarization 0
EndEngine
eor