Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 94

wannier90-2.0.0-1.fc18.i686.rpm

num_bands       = 9 
num_wann        = 3 
conv_tol        = 1.0d-10 
conv_window     = 10 

dis_win_max     = 0.0 
dis_froz_max    = -2.740 
dis_conv_tol    = 1.0d-10 
dis_conv_window = 10 
dis_mix_ratio   = 0.5 

guiding_centres = .true. 
num_print_cycles = 10 
gamma_only = .false.
translate_home_cell=.true.

begin unit_cell_cart 
ang 
 9.75  0.00  0.00 
 0.00 10.00  0.00 
 0.00  0.00 10.00 
end unit_cell_cart 

begin atoms_frac 
 Na   0.166666667  0.5  0.5
 Na   0.500000000  0.5  0.5
 Na   0.833333333  0.5  0.5
end atoms_frac 

begin projections 
Na:sp-1 
end projections 

mp_grid : 4 1 1 

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

transport = .true. 
transport_mode = bulk 
tran_read_ht=.false. 
one_dim_axis = x 
fermi_energy = -2.740 
tran_win_min = -5.0 
tran_win_max = 5.0 
tran_energy_step = 0.01 
translation_centre_frac = 0.5 0.5 0.5 
tran_num_bb = 3

dist_cutoff_mode = one_dim
dist_cutoff = 9.76