#! /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'