Example: Phonons for grapheneΒΆ

Download Phonons_Graphene.run

#!/bin/sh

AMS_JOBNAME=graphene $ADFBIN/ams << EOF

   Task GeometryOptimization

   GeometryOptimization
      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   0.0   0.0               0.0
         C   0.5   0.28867513459481  0.0
      End

      Lattice
         1.0  0.0               0.0
         0.5  0.86602540378443  0.0
      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"

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

echo "End TOC of result file"