Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 120

wannier90-2.0.0-1.fc18.i686.rpm

num_bands         =   28        
num_wann          =   18 

dis_win_min       = -8.0d0       
dis_win_max       = 70.0d0
dis_froz_min      = -8.0d0
dis_froz_max      =  30.0d0
dis_num_iter      =  500 

num_iter          = 200 
dis_mix_ratio = 1.0

spinors = T
begin projections
Fe: sp3d2;dxy;dxz;dyz
end projections

#fermi_energy = 

kpath = true
kpath_task = curv
kpath_num_points=1000
begin kpoint_path
G 0.0000 0.0000 0.0000   H 0.500 -0.5000 -0.5000
H 0.500 -0.5000 -0.5000  P 0.7500 0.2500 -0.2500
P 0.7500 0.2500 -0.2500  N 0.5000 0.0000 -0.5000
N 0.5000 0.0000 -0.5000  G 0.0000 0.0000 0.000
G 0.0000 0.0000 0.000    H 0.5 0.5 0.5
H 0.5 0.5 0.5            N 0.5 0.0 0.0
N 0.5 0.0 0.0            G 0.0 0.0 0.0
G 0.0 0.0 0.0            P 0.75 0.25 -0.25
P 0.75 0.25 -0.25        N 0.5 0.0 0.0
end kpoint_path

#kslice = true
#kslice_task = curv+fermi_lines
#kslice_kmesh = 200
#kslice_corner = 0.0  0.0  0.0
#kslice_b1 =     0.5 -0.5 -0.5
#kslice_b2 =     0.5  0.5  0.5

#berry = true
#berry_task = ahc                
#berry_kmesh = 25 25 25

begin unit_cell_cart
bohr
 2.71175  2.71175 2.71175
-2.71175  2.71175 2.71175
-2.71175 -2.71175 2.71175
end unit_cell_cart

begin atoms_frac
Fe  0.000  0.000  0.000
end atoms_frac

mp_grid           = 8 8 8

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