Example: User-defined Brillouin zone for phonon dispersion
**********************************************************

"Download Phonons_UserBZPath.run"

   #!/bin/sh

   # This example shows how to specify a user-defined path through the 
   # Brillouin zone (BZ) when computing the phonon dispersion curves.

   # Note: when computing the phonons, you should first run a geometry 
   # optimization (including relaxation of lattice vectors). 
   # Here we use a pre-optimized structure.

   AMS_JOBNAME=BoronNitrade $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
           B 0.0              0.0              0.0 
           N 0.92538708336681 0.92538708336681 0.92538708336681 
       End
       Lattice
           0.0             1.8507741667336 1.8507741667336
           1.8507741667336 0.0             1.8507741667336
           1.8507741667336 1.8507741667336 0.0
       End
   End

   Properties 
       Phonons Yes
   End

   NumericalPhonons
       SuperCell
           2 0 0
           0 2 0
           0 0 2
       End

       # Disable the automatically generated path though the BZ

       AutomaticBZPath No

       BZPath
           # In each 'Path' block you should define the vertices of the path
           # in fractional coordinates (with respect to the reciprocal lattice 
           # vectors)

           # First segment: Gamma-X-W-K
           Path
                0.0   0.0   0.0  G
                0.5   0.0   0.5  X
                0.5   0.25  0.75 W
                0.375 0.375 0.75 K
           End

           # Second segment: Gamma-SomeRandomPoint
           Path
               0.0  0.0  0.0 G
               0.1  0.2  0.3 RandomPoint
           End
       End
   End

   Engine DFTB
       Model SCC-DFTB
       ResourcesDir DFTB.org/matsci-0-3
       KSpace Quality=Basic
   EndEngine

   eor

   echo 'Content of phonon_curves section'
   $AMSBIN/dmpkf BoronNitrade.results/dftb.rkf 'phonon_curves'
   echo 'End content of phonon_curves section'
