Example: NaCl fractional coordinates¶

#!/bin/sh

$AMSBIN/ams << eor

Task SinglePoint

Properties
   Gradients True
End

System
   ATOMS
      Na  0   0   0
      Cl  0.5 0.5 0.5
   END
   FractionalCoords yes
   Lattice
     0.000 2.285 2.285
     2.285 0.000 2.285
     2.285 2.285 0.000
   End
End

Engine DFTB
   ResourcesDir Demo
   Model DFTB0
   DispersionCorrection Auto
   KSpace
     Type Symmetric
     Symmetric KInteg=3
   End
EndEngine

eor