WANNIER90 - jspark85/share GitHub Wiki

wannier90.win

num_wann  = a number
num_bands = a number = NBANDS
dis_num_iter    = an integer
num_iter        = an integer
use_bloch_phases = F

Begin Projections
(e.g.) Cu:l=0;l=1;l=2
(e.g.) Fe:l=0;l=2
(e.g.) O:sp3
End Projections

begin unit_cell_cart
-2.915829141 2.915829137 5.471673433
2.915829141 -2.915829137 5.471673433
2.915829137 2.915829141 -5.471673433
end unit_cell_cart

begin atoms_cart
Si   0.00 0.00 0.00
Si   0.25 0.25 0.25
end atoms_cart

mp_grid = 6 6 6

dis_froz_max  = 12
dis_froz_min  = -3
dis_win_max  = 30
dis_win_min  = -40

#restart
restart = wannierise

#band structure
restart = plot
bands_plot = T
bands_num_points = 50
begin kpoint_path
G 0.0 0.0 0.0 Z 0.0 0.0 0.5
Z 0.0 0.0 0.5 U 0.5 0.0 0.5
end kpoint_path
write_tb = true
#write_hr = true
write_xyz=.TRUE.
use_ws_distance = .TRUE. or .FALSE.

INCAR

ISTART = 1
NBANDS
LWANNIER90 = .TRUE. 
ALGO = None (If you have a WAVECAR).

• Check POTCAR