#! /bin/sh
# This example shows how to optimize the geometry.
# This example consists of two runs. The first run performs 5 iterations
# regarding the geometry optimization. And the second run exploits the
# possibility to restart a geometry optimization based on the rkf of a
# previous, presumably non-converged run.
# ----------------------------- first run --------------------------
AMS_JOBNAME=First $AMSBIN/ams <<eor
Task GeometryOptimization
System
ATOMS [Bohr]
H 0.0 0.0 0.0
H 1.0 0.0 0.0
End
Lattice [Bohr]
5.0 0 0
0 5.0 0
0 0 5.0
End
End
GeometryOptimization
MaxIterations 5
Convergence Gradients=1e-6 Step=1.0e-3
End
Engine Band
Basis
Type DZP
End
EndEngine
eor
# In the next run we use the result file to continue the geometry optimization.
# ----------------------------- second run --------------------------
$AMSBIN/ams <<eor
Task GeometryOptimization
LoadSystem
File First.results/ams.rkf
End
GeometryOptimization
MaxIterations 5
Convergence Gradients=1e-6 Step=1.0e-3
End
Engine Band
Basis
Type DZP
End
EndEngine
eor
echo 'Extract optimized geometry from the rkf file'
$AMSBIN/amsreport ams.results/ams.rkf -r 'Molecule%Coords##3'
echo 'Extract number of steps from the rkf file'
$AMSBIN/amsreport ams.results/ams.rkf -r 'History%nEntries'