Example: Phonons for graphene¶

#!/bin/sh

AMS_JOBNAME=graphene $AMSBIN/ams << EOF

   Task GeometryOptimization

   GeometryOptimization
!      CoordinateType Cartesian
      OptimizeLattice True
      Convergence Gradients=1.0e-5
      Method Quasi-Newton
   End

   Properties
      Phonons True
   End

   NumericalPhonons
     SuperCell
       2 0
       0 2
     End
   End

   System
      Atoms
         C       0.000000000    -0.000000000     0.00000
         C       0.000000000    -1.420281662     0.00000
      End

      Lattice
         1.230000000    -2.130422493     0.000000000
         1.230000000     2.130422493     0.000000000
      End
   End

   Engine DFTB
      ResourcesDir Dresden
      Model DFTB0
      KSpace
        Type Symmetric
        Symmetric KInteg=9
      End
      Technical AnalyticalStressTensor=False # Not yet supported with symmetric k-space grid ...
   EndEngine

EOF

echo ""
echo "Begin TOC of result file"

$AMSBIN/dmpkf -n 1 graphene.results/dftb.rkf --toc

echo "End TOC of result file"