Example: NaCl slab¶

#! /bin/sh

$AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
   Atoms
      Na 0 0 0
      Cl 0 2.23 0
      Na 0 0 40
      Cl 0 2.23 40
   End
   Charge 0
   Lattice
      6 0 0
      0 6 0
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir Demo
   useSymmetry yes
   KSpace
     Type Symmetric
     Symmetric KInteg=8
   End
   Technical
      Screening
         rMadel 40
         DirectionalScreening yes
      End
   End
EndEngine

eor