CalculationMode = gs

PeriodicDimensions = 3

Spacing = 0.5

a = 10.18
%LatticeParameters
 a | a  | a
90 | 90 |90
%

%ReducedCoordinates
 "Si" | 0.0         | 0.0       | 0.0
 "Si" |   1/2       | 1/2       | 0.0
 "Si" |   1/2       | 0.0       | 1/2
 "Si" |   0.0       | 1/2       | 1/2
 "Si" |   1/4       | 1/4       | 1/4
 "Si" |   1/4 + 1/2 | 1/4 + 1/2 | 1/4
 "Si" |   1/4 + 1/2 | 1/4       | 1/4 + 1/2
 "Si" |   1/4       | 1/4 + 1/2 | 1/4 + 1/2
%

nk = 4
%KPointsGrid
  nk |  nk |  nk
%
KPointsUseSymmetries = yes

# snippet_start unfolding
ExperimentalFeatures = yes
UnfoldMode = unfold_setup
%UnfoldLatticeParameters
  a | a | a
%
%UnfoldLatticeVectors
 0.  | 0.5 | 0.5
 0.5 | 0.  | 0.5
 0.5 | 0.5 | 0.0
%
%UnfoldKPointsPath
 4 | 4 | 8
 0.5 | 0.0 | 0.0 # L point
 0.0 | 0.0 | 0.0 # Gamma point
 0.0 | 0.5 | 0.5 # X point
 1.0 | 1.0 | 1.0 # Another Gamma point
%
# snippet_end
