num_bands        =   12

num_iter         =  100
dis_num_iter     =  100

iprint           =    2
num_dump_cycles  =   10
num_print_cycles =   10

length_unit      =  bohr


!! (1) Valence bands
num_wann        =   4
dis_froz_max    =   6.5
dis_win_max     =   6.5
!! !! Bond-centred s-orbitals
begin projections
f=-0.125,-0.125, 0.375:s
f= 0.375,-0.125,-0.125:s
f=-0.125, 0.375,-0.125:s
f=-0.125,-0.125,-0.125:s
end projections


!! !! (2) Valence + conduction bands
!! num_wann        =   8
!! dis_froz_max    =   6.5
!! dis_win_max     =  17.0
!! !! Atom-centred sp3-orbitals
!! begin projections
!! Si:sp3
!! end projections


begin unit_cell_cart
 bohr
-5.10   0.00   5.10
 0.00   5.10   5.10
-5.10   5.10   0.00
end unit_cell_cart


begin atoms_frac
Si -0.25  0.75  -0.25
Si  0.00  0.00   0.00
end atoms_frac


!! !! To plot the WF interpolated bandstructure
!! restart         =  plot
!! bands_plot      =  true
!! begin kpoint_path
!! L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
!! G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
!! X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000 
!! K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
!! end kpoint_path


!! !! To plot the WFs
!! restart                =  plot
!! wannier_plot           =  true
!! wannier_plot_supercell =  3
!! wannier_plot_list      =  1,5


mp_grid  =  4 4 4

begin kpoints
  0.00000000  0.00000000  0.00000000 
  0.00000000  0.00000000  0.25000000 
  0.00000000  0.00000000  0.50000000 
  0.00000000  0.00000000  0.75000000 
  0.00000000  0.25000000  0.00000000 
  0.00000000  0.25000000  0.25000000 
  0.00000000  0.25000000  0.50000000 
  0.00000000  0.25000000  0.75000000 
  0.00000000  0.50000000  0.00000000 
  0.00000000  0.50000000  0.25000000 
  0.00000000  0.50000000  0.50000000 
  0.00000000  0.50000000  0.75000000 
  0.00000000  0.75000000  0.00000000 
  0.00000000  0.75000000  0.25000000 
  0.00000000  0.75000000  0.50000000 
  0.00000000  0.75000000  0.75000000 
  0.25000000  0.00000000  0.00000000 
  0.25000000  0.00000000  0.25000000 
  0.25000000  0.00000000  0.50000000 
  0.25000000  0.00000000  0.75000000 
  0.25000000  0.25000000  0.00000000 
  0.25000000  0.25000000  0.25000000 
  0.25000000  0.25000000  0.50000000 
  0.25000000  0.25000000  0.75000000 
  0.25000000  0.50000000  0.00000000 
  0.25000000  0.50000000  0.25000000 
  0.25000000  0.50000000  0.50000000 
  0.25000000  0.50000000  0.75000000 
  0.25000000  0.75000000  0.00000000 
  0.25000000  0.75000000  0.25000000 
  0.25000000  0.75000000  0.50000000 
  0.25000000  0.75000000  0.75000000 
  0.50000000  0.00000000  0.00000000 
  0.50000000  0.00000000  0.25000000 
  0.50000000  0.00000000  0.50000000 
  0.50000000  0.00000000  0.75000000 
  0.50000000  0.25000000  0.00000000 
  0.50000000  0.25000000  0.25000000 
  0.50000000  0.25000000  0.50000000 
  0.50000000  0.25000000  0.75000000 
  0.50000000  0.50000000  0.00000000 
  0.50000000  0.50000000  0.25000000 
  0.50000000  0.50000000  0.50000000 
  0.50000000  0.50000000  0.75000000 
  0.50000000  0.75000000  0.00000000 
  0.50000000  0.75000000  0.25000000 
  0.50000000  0.75000000  0.50000000 
  0.50000000  0.75000000  0.75000000 
  0.75000000  0.00000000  0.00000000 
  0.75000000  0.00000000  0.25000000 
  0.75000000  0.00000000  0.50000000 
  0.75000000  0.00000000  0.75000000 
  0.75000000  0.25000000  0.00000000 
  0.75000000  0.25000000  0.25000000 
  0.75000000  0.25000000  0.50000000 
  0.75000000  0.25000000  0.75000000 
  0.75000000  0.50000000  0.00000000 
  0.75000000  0.50000000  0.25000000 
  0.75000000  0.50000000  0.50000000 
  0.75000000  0.50000000  0.75000000 
  0.75000000  0.75000000  0.00000000 
  0.75000000  0.75000000  0.25000000 
  0.75000000  0.75000000  0.50000000 
  0.75000000  0.75000000  0.75000000 
end kpoints