#!/bin/sh
# With the EFIELD keyword you can specify a static electric field in the
# z-direction.
# == first run: field of 1.5427 Volt/Angstrom ==
$AMSBIN/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
ElectrostaticEmbedding
ElectricField 0.0 0.0 1.5427
End
End
Properties
Gradients True
End
Engine Band
Output
Print Section=Properties Level=Detail
End
KSpace
Quality GammaOnly
End
Basis
Type TZP
Core Large
End
EndEngine
eor
rm -r ams.results
# == second run: field of -1 Volt/Angstrom ==
$AMSBIN/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
ElectrostaticEmbedding
ElectricField 0.0 0.0 -1.0
End
End
Properties
Gradients True
End
Engine Band
Output
Print Section=Properties Level=Detail
End
KSpace
Quality GammaOnly
End
Basis
Type TZP
Core Large
End
EndEngine
eor