Example: Phonons
****************

"Download GraphenePhonons.run"

   #!/bin/sh

   # 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.

   echo "Geometry optimization"

   AMS_JOBNAME=GO $AMSBIN/ams <<eor

   System
     Atoms
       C   0.0 0.0 0.0
       C   1.23 0.7101408312 0.0
     END
     Lattice
       2.46 0.000000 0
       1.23 2.130422493 0
     End
   End

   Task GeometryOptimization

   GeometryOptimization
     OptimizeLattice true
     Convergence Gradients=1e-5
     Method Quasi-Newton
   End

   Engine Band
     Title Graphene geometry optimization

     ! For Graphene we need to use a symmetric grid
     KSpace
       Symmetric KInteg=5
       Type Symmetric
     End

     StrainDerivatives
       Analytical false
     End

     Basis
       Type DZ
     end
   EndEngine
   eor

   # In the second calculation we use the pre-optimized geometry. (See details of
   # the Restart key block) Then we define a supercell and perform a phonon run by
   # using Task and Phonons keys. Note that KSpace can be chosen
   # a bit lower, since we now have a bigger unit cell.

   echo "Phonon calculation"

   AMS_JOBNAME=Phonons $AMSBIN/ams <<eor

   LoadSystem
     File GO.results/ams.rkf
   End

   Task SinglePoint

   Properties
     Phonons True
   End

   NumericalPhonons
     stepSize 0.0913
     SuperCell
       2 0
       0 2
     End
   end

   Engine Band
     Title Graphene phonon calc

     KSpace
       Symmetric KInteg=3
       Type Symmetric
     End

     Basis
       Type DZ
     end
   EndEngine

   eor

   NSCM=1
   export NSCM
   echo ""
   echo "Begin TOC"

   $AMSBIN/dmpkf -n 1 Phonons.results/band.rkf --toc

   echo "End TOC"

