ScB2 Fermi Surface with Castep

(This page previously used an older Castep syntax of using BS_MP_GRID and task : bandstructure. This was deprecated, and fails to work with Castep 24.1 and later. The "new" syntax is supported at least back to Castep 16.)

ScB2.cell

%block LATTICE_CART
  3.1457472   0.0000000   0.0000000
 -1.5728736   2.7242970   0.0000000
  0.0000000   0.0000000   3.5241567
%endblock LATTICE_CART

%block POSITIONS_FRAC
 Sc  0.000000000  0.000000000  0.000000000
  B  0.666666667  0.333333333  0.500000000
  B  0.333333333  0.666666667  0.500000000
%endblock POSITIONS_FRAC

KPOINT_MP_GRID 9 9 9
KPOINT_MP_OFFSET 0 0 0

SPECTRAL_KPOINT_MP_GRID 45 45 45
SPECTRAL_KPOINT_MP_OFFSET 0 0 0

symmetry_generate

ScB2.param

task : spectral
spectral_task : bandstructure
spectral_nextra_bands : 4
spin : 0

ScB2 Fermi surface

In ScB2, three bands cross the Fermi level, though two only barely. The image on the index page had its background and cell outline colours changed manually using the GIMP.