#!/bin/sh
# This example shows how to calculate the gradient of the energy with respect to
# atomic displacements, using the GRADIENTS key block. For more details on
# consult the documentation for Gradients.
$ADFBIN/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 True
End
Engine Band
Title BN zincblende structure (force calculation)
NumericalQuality Basic ! for speed, not very accurate
Basis
Type TZ2P
Core Large
End
EndEngine
eor
# In the output you will find the result
# FINAL GRADIENTS
# 1 B 0.017517 0.017517 0.017517
# 2 N -0.017517 -0.017517 -0.017517