Example: Optimizing the geometry¶

#! /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 $ADFBIN/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
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 --------------------------

$ADFBIN/ams <<eor

Task GeometryOptimization

LoadSystem
  File First.results/ams.rkf
End

GeometryOptimization
  MaxIterations 5
  Convergence Gradients=1e-6
End

Engine Band
  Basis
     Type DZP
  End
EndEngine
eor


echo 'Extract optimized geometry from the rkf file'
$ADFBIN/adfreport ams.results/ams.rkf -r 'Molecule%Coords##3'

echo 'Extract number of steps from the rkf file'
$ADFBIN/adfreport ams.results/ams.rkf -r 'History%nEntries'