Example: Phonons

Download GraphenePhonons.run

A phonon calculation should be performed at the equilibrium geometry.

In the first calculation we optimize the geometry, including the lattice vectors. We also set the criteria a bit more strict.

$ADFBIN/band << eor
DefaultsConvention pre2014

Title Graphene geometry optimization

kspace 5

integration
  accint 5
end

Units
  length angstrom
end

ATOMS
  C   0.00 0.0000000000 0.00
  C   1.23 0.7101408312 0.00
END

Lattice
   2.46 0.000000000 0.00
   1.23 2.130422493 0.00
End

GeoOpt
  OptimizeLattice true
  Converge grad=1e-5
End

BasisDefaults
  BasisType DZ
end

end input
eor

mv RUNKF Graphene.runkf

In the second calculation we use the geometry from the optimization. Then we define a supercell and can do the phonon run. Note that KSpace can be chosen a bit lower, because we have now a bigger unit cell.

echo "Phonon calculation"

$ADFBIN/band << eor
DefaultsConvention pre2014

Title Graphene phonon calc

kspace 3

Restart
  File Graphene.runkf
  Geometry
End

integration
  accint 5
end

runtype
  phonons
end

phononConfig
  stepSize 0.0913
  superCell
    2 0
    0 2
  subend
end

Units
  length angstrom
end

ATOMS
  C   0.00 0.0000000000 0.00
  C   1.23 0.7101408312 0.00
END

Lattice
   2.46 0.000000000 0.00
   1.23 2.130422493 0.00
End

BasisDefaults
  BasisType DZ
end

end input
eor