Example: Optimizing the geometry

Download H2BulkGeo.run

This example shows how to optimize the geometry, using the GEOOPT key block, including a restart of a previous optimization. More details can be found in the documentation of the GEOOPT key block.

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 RUNKF of a previous, presumably non-converged run.

$ADFBIN/band << eor
DefaultsConvention 2014

Title H2 bulk geometry optimization

Comment
    Demonstrates the GeoOpt block
    GoeOpt iterations limited to make it faster
End

GeoOpt
  Iterations 5
  Converge Grad=1e-6
End

Units
   Angle Radian
End

Define
   aaa=1
End

ATOMS
  H   0.0 0.0 0.0
  H   aaa 0.0 0.0
End

Lattice
  5.0*aaa  0        0
  0        5.0*aaa  0
  0        0        5.0*aaa
End

BasisDefaults
   BasisType DZP
End

END INPUT
eor

rm logfile

mv RUNKF H2BulkGeo.runkf

Note that the RUNKF file is saved and renamed to H2BulkGeo.runkf. In the next run we use the result file to continue the geometry optimization.

$ADFBIN/band << eor
DefaultsConvention 2014

Title H2 bulk geometry optimization

Comment
    Restarting the geometry optimization
End

Restart
  File H2BulkGeo.runkf
  GeometryOptimization
end

GeoOpt
  Iterations 5
  Converge Grad=1e-6
End

Units
   Angle Radian
End

Define
   aaa=1
End

ATOMS
  H   0.0 0.0 0.0
  H   aaa 0.0 0.0
End

Lattice
  5.0*aaa  0        0
  0        5.0*aaa  0
  0        0        5.0*aaa
End

BasisDefaults
   BasisType DZP
End

END INPUT
eor