[Wannier] calculate the Born effective charges in BaTiO3

[Ming Lei]

Dear Wannier90 Users,
I am attempting to reproduce the calculation of Born effective charges in BaTiO3, as presented in the paper Maximally-localized Wannier functions in perovskites: Cubic BaTiO3.
I have used the input files from example09 in the Wannier90 code, but I am unable to obtain results consistent with those reported in the paper. This question was raised more than 10 years ago, and to my knowledge, it has not yet been answered. I have tried reducing the atomic displacement to 0.000001 to keep the symmetry, but without success.
Parts of the parameters:
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
write_xyz = T

begin atoms_frac
Ba 0.000001 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 projections
O:p
end projections

Thanks,
Ming Lei
Postdoc at MIT
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