Example: Phonons with isotopes
******************************

"Download Phonons_Isotopes.run"

   #! /bin/sh


   # ====================================
   # Phonons with default nuclear masses:
   # ====================================

   AMS_JOBNAME=defmasses $AMSBIN/ams << EOF

      Task SinglePoint

      Properties
         Phonons True
      End

      NumericalPhonons
         StepSize 0.01
         SuperCell
            4
         End
      End

      System
         Atoms
             C  -2.42906152   -0.3445528299    -0.1353492062
             C  -1.146891508  -1.134644249      0.1353492061
             H  -2.429062041   0.004468895147  -1.185797304
             H  -2.429062011   0.5753101439     0.4803683017
             H  -1.146891017  -2.054507222     -0.4803683019
             H  -1.146890987  -1.483665974      1.185797304
         End

         Lattice
             2.564338467 0.0 0.0
         End
      End

      Engine DFTB
         ResourcesDir QUASINANO2015
         Model DFTB0
         KSpace
           Type Symmetric
           Symmetric KInteg=9
         End
      EndEngine

   EOF

   echo ""
   echo "Begin TOC of result file"
   $AMSBIN/dmpkf -n 1 defmasses.results/dftb.rkf --toc
   echo "End TOC of result file"


   # =================================
   # Phonons with two deuterium atoms:
   # =================================

   AMS_JOBNAME=usermasses $AMSBIN/ams << EOF

      Task SinglePoint

      Properties
         Phonons true
      End

      NumericalPhonons
         StepSize 0.01
         SuperCell
            4
         End
      End

      System
          Atoms
              C   -2.42906152   -0.3445528299    -0.1353492062
              C   -1.146891508  -1.134644249      0.1353492061
              H   -2.429062041   0.004468895147  -1.185797304
              H   -2.429062011   0.5753101439     0.4803683017
              H   -1.146891017  -2.054507222     -0.4803683019    mass=2.014
              H   -1.146890987  -1.483665974      1.185797304     mass=2.014
          End
          Lattice
              2.564338467 0.0 0.0
          End
      End

      Engine DFTB
         ResourcesDir QUASINANO2015
         Model DFTB0
         KSpace
           Type Symmetric
           Symmetric KInteg=9
         End
      EndEngine

   EOF

   echo ""
   echo "Begin TOC of result file"
   $AMSBIN/dmpkf -n 1 usermasses.results/dftb.rkf --toc
   echo "End TOC of result file"
