mirror of https://github.com/abinit/abinit.git
108 lines
3.3 KiB
Plaintext
108 lines
3.3 KiB
Plaintext
num_iter = 100
|
|
num_bands = 24
|
|
num_wann = 18
|
|
search_shells = 24
|
|
guiding_centres = true
|
|
postproc_setup = true
|
|
spinors = true
|
|
|
|
begin spinor_projections
|
|
Fe: s, p, d (u) ;
|
|
Fe: s, p, d (d) ;
|
|
end spinor_projections
|
|
|
|
#begin projections
|
|
#Fe: s, p, d
|
|
#end projections
|
|
|
|
begin unit_cell_cart
|
|
2.46654077 0.0 0.0
|
|
-0.8221802528315514 2.3254769407427025 0.0
|
|
-0.8221802593255082 -1.1627384705586992 2.013922103838788
|
|
end unit_cell_cart
|
|
|
|
|
|
begin atoms_cart
|
|
Fe 0.0 0.0 0.0
|
|
end atoms_cart
|
|
|
|
#bands_plot = true
|
|
begin kpoint_path
|
|
G 0 0 0 H 1/2 -1/2 1/2
|
|
H 1/2 -1/2 1/2 N 0 0 1/2
|
|
N 0 0 1/2 G 0 0 0
|
|
G 0 0 0 P 1/4 1/4 1/4
|
|
P 1/4 1/4 1/4 H 1/2 -1/2 1/2
|
|
H 1/2 -1/2 1/2 P 1/4 1/4 1/4
|
|
P 1/4 1/4 1/4 N 0 0 1/2
|
|
end kpoint_path
|
|
|
|
mp_grid = 4 4 4
|
|
begin kpoints
|
|
0.0 0.0 0.0
|
|
0.25 0.0 0.0
|
|
0.5 0.0 0.0
|
|
-0.25 0.0 0.0
|
|
0.0 0.25 0.0
|
|
0.25 0.25 0.0
|
|
0.5 0.25 0.0
|
|
-0.25 0.25 0.0
|
|
0.0 0.5 0.0
|
|
0.25 0.5 0.0
|
|
0.5 0.5 0.0
|
|
-0.25 0.5 0.0
|
|
0.0 -0.25 0.0
|
|
0.25 -0.25 0.0
|
|
0.5 -0.25 0.0
|
|
-0.25 -0.25 0.0
|
|
0.0 0.0 0.25
|
|
0.25 0.0 0.25
|
|
0.5 0.0 0.25
|
|
-0.25 0.0 0.25
|
|
0.0 0.25 0.25
|
|
0.25 0.25 0.25
|
|
0.5 0.25 0.25
|
|
-0.25 0.25 0.25
|
|
0.0 0.5 0.25
|
|
0.25 0.5 0.25
|
|
0.5 0.5 0.25
|
|
-0.25 0.5 0.25
|
|
0.0 -0.25 0.25
|
|
0.25 -0.25 0.25
|
|
0.5 -0.25 0.25
|
|
-0.25 -0.25 0.25
|
|
0.0 0.0 0.5
|
|
0.25 0.0 0.5
|
|
0.5 0.0 0.5
|
|
-0.25 0.0 0.5
|
|
0.0 0.25 0.5
|
|
0.25 0.25 0.5
|
|
0.5 0.25 0.5
|
|
-0.25 0.25 0.5
|
|
0.0 0.5 0.5
|
|
0.25 0.5 0.5
|
|
0.5 0.5 0.5
|
|
-0.25 0.5 0.5
|
|
0.0 -0.25 0.5
|
|
0.25 -0.25 0.5
|
|
0.5 -0.25 0.5
|
|
-0.25 -0.25 0.5
|
|
0.0 0.0 -0.25
|
|
0.25 0.0 -0.25
|
|
0.5 0.0 -0.25
|
|
-0.25 0.0 -0.25
|
|
0.0 0.25 -0.25
|
|
0.25 0.25 -0.25
|
|
0.5 0.25 -0.25
|
|
-0.25 0.25 -0.25
|
|
0.0 0.5 -0.25
|
|
0.25 0.5 -0.25
|
|
0.5 0.5 -0.25
|
|
-0.25 0.5 -0.25
|
|
0.0 -0.25 -0.25
|
|
0.25 -0.25 -0.25
|
|
0.5 -0.25 -0.25
|
|
-0.25 -0.25 -0.25
|
|
end kpoints
|
|
|