! Silicon 

!used for first abinit run - comment out for stand-alone wannier90 runs
postproc_setup = .true.   !used to write .nnkp file at first run
num_iter = 100

!comment out for first run, uncomment for stand-alone wannier90 runs
! to improve wannier convergence
!restart = wannierise

! for band plotting
!restart = plot
!bands_plot = .true.

! to plot wannier functions
! restart = plot
 wannier_plot = .true.
 wannier_plot_supercell = 3


!this is only used for band plotting, but can stay in for all runs
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

iprint = 3

 num_wann = 8

 dis_win_min = -7  !just below LDA valence band minimum
 dis_win_max = 16  !minimum that will include 8 bands at all k mesh points

 dis_froz_min = -7  !just below LDA valence band minimum
 dis_froz_max = 11.8  !just below lowest LDA band 9 so that no disentangling
                      ! need be done at the maximum number of k mesh points


 num_bands = 14  !avoids breaking up degenerate groups on k-point mesh


begin projections
!site:ang_mtm:zaxis:xaxis:radial:zona:box-size

! sp3's on sites surrounding central Si
 f=0.250,0.250,0.250 : l=-3, mr=1 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4
 f=0.250,0.250,0.250 : l=-3, mr=2 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4
 f=0.250,0.250,0.250 : l=-3, mr=3 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4
 f=0.250,0.250,0.250 : l=-3, mr=4 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.75:r=4

 f=0.000,0.000,0.000 : l=-3, mr=1 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4
 f=1.000,0.000,0.000 : l=-3, mr=2 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4
 f=0.000,1.000,0.000 : l=-3, mr=3 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4
 f=0.000,0.000,1.000 : l=-3, mr=4 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.75:r=4

! bonding orbitals
!f=0.125,0.125,0.125 : l=0, mr=1 : zona= 0.5
!f=0.625,0.125,0.125 : l=0, mr=1 : zona= 0.5
!f=0.125,0.625,0.125 : l=0, mr=1 : zona= 0.5
!f=0.125,0.125,0.625 : l=0, mr=1 : zona= 0.5

! antibonding orbitals
!f=0.125,0.125,0.125 : l=1, mr=1 : z=  1,  1,  1: x =  0,  1, -1 : zona= 0.5
!f=0.625,0.125,0.125 : l=1, mr=1 : z= -1,  1,  1: x =  0,  1, -1 : zona= 0.5
!f=0.125,0.625,0.125 : l=1, mr=1 : z=  1, -1,  1: x =  1,  0, -1 : zona= 0.5
!f=0.125,0.125,0.625 : l=1, mr=1 : z=  1,  1, -1: x =  1, -1,  0 : zona= 0.5

! sp3's on conventional sites
!f=0.250,0.250,0.250 : l=-3, mr=1 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5
!f=0.250,0.250,0.250 : l=-3, mr=2 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5
!f=0.250,0.250,0.250 : l=-3, mr=3 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5
!f=0.250,0.250,0.250 : l=-3, mr=4 : z= 0, 0, 1: x= 0, 1, 0: zona= 0.5

!f=0.000,0.000,0.000 : l=-3, mr=1 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
!f=0.000,0.000,0.000 : l=-3, mr=2 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
!f=0.000,0.000,0.000 : l=-3, mr=3 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
!f=0.000,0.000,0.000 : l=-3, mr=4 : z= 0, 0, 1: x= 1, 0, 0: zona= 0.5
end projections

mp_grid = 4  4 4

begin atoms_frac
Si 0.00   0.00   0.00
Si 0.25  0.25  0.25 
end atoms_frac

!everything below can be copied from the wannier90.nnkp file output
! after the initial abinit wannier run

! this is in Angstroms
begin unit_cell_cart
   0.0000000   2.7154729   2.7154729
   2.7154729   0.0000000   2.7154729
   2.7154729   2.7154729   0.0000000
end unit_cell_cart

begin kpoints
    0.00000000    0.00000000    0.00000000
    0.25000000    0.00000000    0.00000000
    0.50000000    0.00000000    0.00000000
   -0.25000000    0.00000000    0.00000000
    0.00000000    0.25000000    0.00000000
    0.25000000    0.25000000    0.00000000
    0.50000000    0.25000000    0.00000000
   -0.25000000    0.25000000    0.00000000
    0.00000000    0.50000000    0.00000000
    0.25000000    0.50000000    0.00000000
    0.50000000    0.50000000    0.00000000
   -0.25000000    0.50000000    0.00000000
    0.00000000   -0.25000000    0.00000000
    0.25000000   -0.25000000    0.00000000
    0.50000000   -0.25000000    0.00000000
   -0.25000000   -0.25000000    0.00000000
    0.00000000    0.00000000    0.25000000
    0.25000000    0.00000000    0.25000000
    0.50000000    0.00000000    0.25000000
   -0.25000000    0.00000000    0.25000000
    0.00000000    0.25000000    0.25000000
    0.25000000    0.25000000    0.25000000
    0.50000000    0.25000000    0.25000000
   -0.25000000    0.25000000    0.25000000
    0.00000000    0.50000000    0.25000000
    0.25000000    0.50000000    0.25000000
    0.50000000    0.50000000    0.25000000
   -0.25000000    0.50000000    0.25000000
    0.00000000   -0.25000000    0.25000000
    0.25000000   -0.25000000    0.25000000
    0.50000000   -0.25000000    0.25000000
   -0.25000000   -0.25000000    0.25000000
    0.00000000    0.00000000    0.50000000
    0.25000000    0.00000000    0.50000000
    0.50000000    0.00000000    0.50000000
   -0.25000000    0.00000000    0.50000000
    0.00000000    0.25000000    0.50000000
    0.25000000    0.25000000    0.50000000
    0.50000000    0.25000000    0.50000000
   -0.25000000    0.25000000    0.50000000
    0.00000000    0.50000000    0.50000000
    0.25000000    0.50000000    0.50000000
    0.50000000    0.50000000    0.50000000
   -0.25000000    0.50000000    0.50000000
    0.00000000   -0.25000000    0.50000000
    0.25000000   -0.25000000    0.50000000
    0.50000000   -0.25000000    0.50000000
   -0.25000000   -0.25000000    0.50000000
    0.00000000    0.00000000   -0.25000000
    0.25000000    0.00000000   -0.25000000
    0.50000000    0.00000000   -0.25000000
   -0.25000000    0.00000000   -0.25000000
    0.00000000    0.25000000   -0.25000000
    0.25000000    0.25000000   -0.25000000
    0.50000000    0.25000000   -0.25000000
   -0.25000000    0.25000000   -0.25000000
    0.00000000    0.50000000   -0.25000000
    0.25000000    0.50000000   -0.25000000
    0.50000000    0.50000000   -0.25000000
   -0.25000000    0.50000000   -0.25000000
    0.00000000   -0.25000000   -0.25000000
    0.25000000   -0.25000000   -0.25000000
    0.50000000   -0.25000000   -0.25000000
   -0.25000000   -0.25000000   -0.25000000
end kpoints
