Example: Graphene sheet with dispersion correction¶

#! /bin/sh

# A normal GGA would give only negligible interaction between two graphene
# sheets.

# Use the dispersion option in the XC key block.

# In the first run we use BP86-D, in the second BLYP-D3 and in the third run
# BLYP-D3(BJ).

# == First run: dispersion default ==

AMS_JOBNAME=default $ADFBIN/ams <<eor

Task SinglePoint

System
   GeometryFile $ADFHOME/examples/band/Graphene_Dispersion/Graphene_double_layer.xyz
End

Engine Band 
   XC
      gga scf bp86
      dispersion default
   End

   NumericalQuality Basic

   Basis
      Type TZP
      Core Large
   End
EndEngine
eor

# == Second run: dispersion Grimme3 ==

AMS_JOBNAME=grimme3 $ADFBIN/ams <<eor

Task SinglePoint

System
   GeometryFile $ADFHOME/examples/band/Graphene_Dispersion/Graphene_double_layer.xyz
End

Properties
  Gradients True
End

Engine Band 
   XC
      gga scf blyp
      dispersion Grimme3
   end

   NumericalQuality Basic

   Basis
      Type TZP
      Core Large
   End
EndEngine
eor

# == Third run: dispersion Grimme3 bjdamp ==

AMS_JOBNAME=grimme3_bjdamp $ADFBIN/ams <<eor

Task SinglePoint

System
   GeometryFile $ADFHOME/examples/band/Graphene_Dispersion/Graphene_double_layer.xyz
End

Properties
  Gradients True
End

Engine Band 
   XC
      gga scf blyp
      dispersion Grimme3 bjdamp
   end

   NumericalQuality Basic

   Basis
      Type TZP
      Core Large
   End
EndEngine
eor