ScB2 Fermi Surface with Castep

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

BS_KPOINT_MP_GRID 45 45 45
BS_KPOINT_MP_OFFSET 0 0 0

symmetry_generate

ScB2.param

task : bandstructure
bs_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.