Sophie

Sophie

distrib > Fedora > 18 > i386 > by-pkgid > 9fa01ead33f6cb147c452ccad90c9326 > files > 51

wannier90-2.0.0-1.fc18.i686.rpm

num_wann        =  4 
num_iter        = 20

begin atoms_cart
   Si      0.000000000    0.000000000    0.000000000
    H      1.056551000    1.056551000    1.056551000
    H      1.056551000   -1.056551000   -1.056551000
    H     -1.056551000    1.056551000   -1.056551000
    H     -1.056551000   -1.056551000    1.056551000
end atoms_cart

begin projections
Si:sp3
end projections

begin unit_cell_cart
bohr
12.0  0.0  0.0
 0.0 12.0  0.0
 0.0  0.0 12.0
end unit_cell_cart

mp_grid    : 1 1 1 
gamma_only : true

begin kpoints
0.0 0.0 0.0
end kpoints