Sample Input Files¶
Master input file: seedname.win¶
Input file
num_wann : 4
mp_grid : 4 4 4
num_iter : 100
postproc_setup : true
begin unit_cell_cart
ang
-1.61 0.00 1.61
0.00 1.61 1.61
-1.61 1.61 0.00
end unit_cell_cart
begin atoms_frac
C -0.125 -0.125 -0.125
C 0.125 0.125 0.125
end atoms_frac
bands_plot : true
bands_num_points : 100
bands_plot_format : gnuplot
begin kpoint_path
L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000
G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000
X 0.50000 0.00000 0.50000 K 0.62500 0.25000 0.62500
end kpoint_path
begin projections
C:l=0,l=1
end projections
begin kpoints
0.00 0.00 0.00
0.00 0.00 0.25
0.00 0.50 0.50
.
.
.
0.75 0.75 0.50
0.75 0.75 0.75
end kpoints
seedname.nnkp¶
Running wannier90 on the above input file would generate the following
nnkp file:
Output file
File written on 9Feb2006 at 15:13: 9
calc_only_A : F
begin real_lattice
-1.612340 0.000000 1.612340
0.000000 1.612340 1.612340
-1.612340 1.612340 0.000000
end real_lattice
begin recip_lattice
-1.951300 -1.951300 1.951300
1.951300 1.951300 1.951300
-1.951300 1.951300 -1.951300
end recip_lattice
begin kpoints
64
0.00000 0.00000 0.00000
0.00000 0.25000 0.00000
0.00000 0.50000 0.00000
0.00000 0.75000 0.00000
0.25000 0.00000 0.00000
.
.
.
0.50000 0.75000 0.75000
0.75000 0.00000 0.75000
0.75000 0.25000 0.75000
0.75000 0.50000 0.75000
0.75000 0.75000 0.75000
end kpoints
begin projections
8
-0.12500 -0.12500 -0.12500 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
-0.12500 -0.12500 -0.12500 1 1 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
-0.12500 -0.12500 -0.12500 1 2 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
-0.12500 -0.12500 -0.12500 1 3 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
0.12500 0.12500 0.12500 0 1 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
0.12500 0.12500 0.12500 1 1 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
0.12500 0.12500 0.12500 1 2 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
0.12500 0.12500 0.12500 1 3 1
0.000 0.000 1.000 1.000 0.000 0.000 2.00
end projections
begin nnkpts
8
1 2 0 0 0
1 4 0 -1 0
1 5 0 0 0
1 13 -1 0 0
1 17 0 0 0
1 22 0 0 0
1 49 0 0 -1
1 64 -1 -1 -1
2 1 0 0 0
2 3 0 0 0
2 6 0 0 0
2 14 -1 0 0
2 18 0 0 0
2 23 0 0 0
2 50 0 0 -1
2 61 -1 0 -1
.
.
.
64 1 1 1 1
64 16 0 0 1
64 43 0 0 0
64 48 0 0 0
64 52 1 0 0
64 60 0 0 0
64 61 0 1 0
64 63 0 0 0
end nnkpts
begin exclude_bands
4
1
2
3
4
end exclude_bands