#!/bin/sh
# With the EFIELD keyword you can specify a static electric field in the
# z-direction.
# == first run: field specified in a.u. ==
$ADFBIN/ams <<eor
Task SinglePoint
System
lattice [Bohr]
15.0 0.0 0.0
0.0 15.0 0.0
End
Atoms [Bohr]
H 0.0 0.0 0.0
Li 0.0 1.0 3.0
End
End
Properties
Gradients True
End
Engine Band
Title Electric Field (field in a.u.)
EField
Unit a.u.
eZ 0.03
end
KSpace
Quality GammaOnly
End
Basis
Type TZP
Core Large
End
EndEngine
eor
rm -r ams.results
# == second run: field specified in Volt/Angstrom ==
$ADFBIN/ams <<eor
Task SinglePoint
System
lattice [Bohr]
15.0 0.0 0.0
0.0 15.0 0.0
End
Atoms [Bohr]
H 0.0 0.0 0.0
Li 0.0 1.0 3.0
End
End
Properties
Gradients True
End
Engine Band
Title Electric Field (field in Volt/Angstrom)
EField
Unit Volt/Angstrom
eZ -1
End
KSpace
Quality GammaOnly
End
Basis
Type TZP
Core Large
End
EndEngine
eor