#!/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
eor