Example: Band structure with user-defined BZ path¶

#! /bin/sh

export NSCM=1

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

# first: automatic plot

AMS_JOBNAME=Li_auto $ADFBIN/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
   Periodic
       KSpace 5
       NStar 5
       BandStructure enabled=yes automatic=yes fatbands=no
   End
EndEngine

eor

# second: user defined path

AMS_JOBNAME=Li_user $ADFBIN/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
   Periodic
       KSpace 5
       NStar 5
       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:'
$ADFBIN/dmpkf Li_auto.results/dftb.rkf 'band_curves'
$ADFBIN/dmpkf Li_user.results/dftb.rkf 'band_curves'
echo "Done"