Example: Band structure plot
****************************

"Download Li_BZPlot.run"

   #! /bin/sh

   # In the first example we use the automatic k-path through the Brillouin zone
   # (see BandStructure key-block). The results can be visualized with the BandStructure 
   # Gui Module.


   AMS_JOBNAME=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 Band 
     NumericalQuality Basic
     Relativity Level=None

     BandStructure
        Enabled   true
        Automatic true
        FatBands  false
        EnergyAboveFermi 2.0
     end
   EndEngine
   eor

   # In the second example we specify the path through the Brillouin zone by hand.
   # We set automatic to false and then specify the path with the BZPath key block,
   # using one or more path subkeys. Here, the second run will produce exactly the
   # same path as the automatic one.

   AMS_JOBNAME=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 Band 
     NumericalQuality Basic
     Relativity Level=None

     BandStructure
        Enabled   true
        Automatic false
        FatBands  false
        EnergyAboveFermi 2.0
     end

     bzpath
        path
           0.00  0.00  0.00  G
           0.50 -0.50  0.50  H
           0.00  0.00  0.50  N
           0.00  0.00  0.00  G
           0.25  0.25  0.25  P
           0.50 -0.50  0.50  H
        End
        path
           0.25  0.25  0.25  P
           0.00  0.00  0.50  N
        End
     end
   EndEngine
   eor

   export NSCM=1

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

   echo 'Extract the band_curves section from the rkf files:'
   $AMSBIN/dmpkf auto.results/band.rkf 'band_curves'
   $AMSBIN/dmpkf user.results/band.rkf 'band_curves'






