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|
num_wann = 4
num_iter = 20
begin atoms_frac
C -0.2500 -0.250 -0.25000
C 0.00000 0.0000 0.000000
end atoms_frac
begin projections
f=0.0,0.0,0.0:s
f=0.0,0.0,0.5:s
f=0.0,0.5,0.0:s
f=0.5,0.0,0.0:s
end projections
#begin unit_cell_cart
#-1.613990 0.000000 1.613990
# 0.000000 1.613990 1.613990
#-1.613990 1.613990 0.000000
#end unit_cell_cart
begin unit_cell_cart
bohr
-3.050 0.000 3.050
0.000 3.050 3.050
-3.050 3.050 0.000
end_unit_cell_cart
mp_grid : 4 4 4
begin kpoints
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end kpoints
|
