Example: Applying a homogeneous electric field¶

#!/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