Example: Band structure with user-defined BZ path
*************************************************

"Download Li_BZPlot.run"

   #! /bin/sh

   # both the following runs follow the same path through the BZ

   # first: automatic plot

   AMS_JOBNAME=Li_auto $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
           Li 0.0 0.0 0.0
       End
       Lattice
           -1.745 1.745 1.745
           1.745 -1.745 1.745
           1.745 1.745 -1.745
       End
   End

   Engine DFTB
      ResourcesDir Demo
      Model DFTB0
      KSpace
        Type Symmetric
        Symmetric KInteg=5
      End
      Periodic
          BandStructure enabled=yes automatic=yes fatbands=no
      End
   EndEngine

   eor

   # second: user defined path

   AMS_JOBNAME=Li_user $AMSBIN/ams << eor

   Task SinglePoint

   System
       Atoms
           Li 0.0 0.0 0.0
       End
       Lattice
           -1.745 1.745 1.745
           1.745 -1.745 1.745
           1.745 1.745 -1.745
       End
   End

   Engine DFTB
      ResourcesDir Demo
      Model DFTB0
      KSpace
        Type Symmetric
        Symmetric KInteg=5
      End
      Periodic
          BandStructure enabled=yes automatic=no fatbands=no
          BZPath
              Path
                  0.0  0.0  0.0
                  0.5 -0.5  0.5
                  0.0  0.0  0.5
                  0.0  0.0  0.0
                  0.25 0.25 0.25
                  0.5 -0.5  0.5
              End
              Path
                  0.25 0.25 0.25
                  0.0  0.0  0.5
              End
          End
      End
   EndEngine

   eor

   # The band structure is best visualized using the BandStructure GUI module.

   echo 'Extract the band_curves section from the rkf files:'
   $AMSBIN/dmpkf Li_auto.results/dftb.rkf 'band_curves'
   $AMSBIN/dmpkf Li_user.results/dftb.rkf 'band_curves'
   echo "Done"
