Example: Calculating the atomic forces¶

#!/bin/sh 

# This example shows how to calculate the gradient of the energy with respect to
# nuclear displacements, by requesting Properties => Gradients Yes

$AMSBIN/ams <<eor

Task SinglePoint

System
   Atoms 
    B   0.0     0.0     0.0 
    N   0.86544 0.86544 0.86544 
   end 
   Lattice  
     0.0 1.8 1.8 
     1.8 0.0 1.8 
     1.8 1.8 0.0  
   End
End

Properties
  Gradients Yes
End

Engine Band
   Title BN zincblende structure (force calculation)

   NumericalQuality Basic  ! for speed, not very accurate

   Basis
      Type TZ2P
      Core Large
   End

   Relativity
      Level None
   End
EndEngine

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