Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 63

wannier90-2.0.0-1.fc18.i686.rpm

num_wann        =  9
num_iter        = 50

!here we exclude all bands except the O2p bands
exclude_bands : 1,2,3,4,5,6,7,8,9,10,11


guiding_centres = T

begin atoms_frac
Ba 0.0 0.0 0.0
Ti 0.5 0.5 0.5
O  0.0 0.5 0.5
O  0.5 0.5 0.0
O  0.5 0.0 0.5
end atoms_frac

begin kpoint_path
L 0.50000  0.50000 0.5000 G 0.00000  0.00000 0.0000
G 0.00000  0.00000 0.0000 X 0.50000  0.00000 0.5000
X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
K 0.37500 -0.37500 0.0000 G 0.00000  0.00000 0.0000
end kpoint_path
bands_plot =T


!!To plot the WF
!wannier_plot = T
!wannier_plot_supercell = 2
!wannier_plot_list = 2 
!restart = plot



begin projections
O:p
end projections


begin unit_cell_cart
bohr
7.44266 0.0 0.0
0.0 7.44266 0.0
0.0 0.0 7.44266
end unit_cell_cart

mp_grid : 4 4 4  

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end kpoints