Example: Band structure plot

Download Li_BZPlot.run

First run: automatic generation of band structure data (see BZStruct) on the result file (to be viewed with the GUI). We use a little bit of interpolation for smoothened curves.

# first plot: automatic with interpolation

$ADFBIN/band << eor

Title Li Bulk

NumericalQuality Basic

units
   length angstrom
end

ATOMS
   Li 0.0 0.0 0.0
END

BZStruct
   Enabled   true
   Automatic true
   FatBands  false
end

Lattice
  -1.745  1.745  1.745
   1.745 -1.745  1.745
   1.745  1.745 -1.745
End

BasisDefaults
   BasisType DZ
   Core Large
end

EndInput
eor

Second run: specifying the path through the BZ 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.

# second plot: user specified

$ADFBIN/band << eor

Title Li Bulk

NumericalQuality Basic

units
   length angstrom
end

ATOMS
   Li 0.0 0.0 0.0
END

BZStruct
   Enabled   true
   Automatic false
   FatBands  false
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
   subend
   path
      0.25  0.25  0.25  P
      0.00  0.00  0.50  N
   subend
end

Lattice
  -1.745  1.745  1.745
   1.745 -1.745  1.745
   1.745  1.745 -1.745
End

BasisDefaults
   BasisType DZ
   Core Large
end

eor