Example: Band structure plot¶

#! /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'