#! /bin/sh

# ----------------------------- first run --------------------------

$ADFBIN/band << eor

DefaultsConvention 2014

Title H2 bulk geometry optimization

Comment
    Demonstrates the GeoOpt block
    GeoOpt 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

# ----------------------------- second run --------------------------

$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