Example: Band structure plot

Download Li_BZPlot.run

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

$ADFBIN/band << eor
DefaultsConvention pre2014

Title Li Bulk

kspace 5

units
   length angstrom
end

ATOMS
    Li 0.0 0.0 0.0
END

BZStruct
   Interpol 1
   Enabled true
   Automatic true
end

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

SCF
   Mixing 0.3
end

diis
   dimix 0.3
   ncycledamp 0
end

BasisDefaults
   BasisType DZ
   Core Large
end

end input
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 keyblock, using one or more path subkeys. This run will actually produce exactly the same path as the automatic one.

$ADFBIN/band << eor
DefaultsConvention pre2014

Title Li Bulk

kspace 5

units
   length angstrom
end

ATOMS
   Li 0.0 0.0 0.0
END

BZStruct
   Enabled true
   Automatic false
end

bzpath
   kmesh 2
   path
      0.25  0.25  0.25
      0.00  0.00  0.50
      0.00  0.00  0.00
      0.50 -0.50  0.50
      0.25  0.25  0.25
      0.00  0.00  0.00
   subend
   path
      0.00  0.00  0.50
      0.50 -0.50  0.50
   subend
end

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

SCF
   Mixing 0.3
end

diis
   dimix 0.3
   ncycledamp 0
end

BasisDefaults
   BasisType DZ
   Core Large
end

end input
eor