#! /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"