Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 89

wannier90-2.0.0-1.fc18.i686.rpm

num_bands       = 39 
num_wann        =  13 
conv_tol        = 1.0d-10 
conv_window     = 10 

dis_win_max     = 0.0 
dis_froz_max    = -2.7545 
dis_conv_tol    = 1.0d-10 
dis_conv_window = 10 
dis_mix_ratio   = 0.5 

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

begin unit_cell_cart 
ang 
 42.25  0.00  0.00 
  0.00 10.00  0.00 
  0.00  0.00 10.00 
end unit_cell_cart 

begin atoms_frac 
 Na   0.0385  0.5  0.5 
 Na   0.1154  0.5  0.5 
 Na   0.1923  0.5  0.5 
 Na   0.2692  0.5  0.5 
 Na   0.3462  0.5  0.5 
 Na   0.4231  0.5  0.5 
 Na   0.4500  0.5  0.5 
 Na   0.5769  0.5  0.5 
 Na   0.6538  0.5  0.5 
 Na   0.7308  0.5  0.5 
 Na   0.8077  0.5  0.5 
 Na   0.8846  0.5  0.5 
 Na   0.9615  0.5  0.5 
end atoms_frac 

begin projections 
Na:sp-1 
end projections 

mp_grid : 1 1 1 

begin kpoints 
 0.00 0.00 0.00 
end kpoints 

transport = .true. 
transport_mode = lcr 
tran_read_ht=.false. 
one_dim_axis = x 
fermi_energy = -2.7545 
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_ll = 3
tran_num_cell_ll = 3

dist_cutoff = 9.76
dist_cutoff_mode = one_dim