Example: Phonons with isotopesΒΆ

Download Phonons_Isotopes.run

#! /bin/sh


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

AMS_JOBNAME=defmasses $ADFBIN/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"
$ADFBIN/dmpkf -n 1 defmasses.results/dftb.rkf --toc
echo "End TOC of result file"


# =========================================================
# Phonons with two deuterium atoms (via the AtomMasses key)
# =========================================================

AMS_JOBNAME=usermasses $ADFBIN/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.d  -1.146891017  -2.054507222     -0.4803683019
           H.d  -1.146890987  -1.483665974      1.185797304
       End

       AtomMasses
           H.d 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"
$ADFBIN/dmpkf -n 1 usermasses.results/dftb.rkf --toc
echo "End TOC of result file"