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Dear Wannier90 Users,</div>
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I am attempting to reproduce the calculation of Born effective charges in BaTiO3, as presented in the paper
<i>Maximally-localized Wannier functions in perovskites: Cubic BaTiO3</i>.</div>
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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.</div>
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Parts of the parameters:</div>
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num_wann = 9</div>
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num_iter = 50</div>
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!here we exclude all bands except the O2p bands</div>
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exclude_bands : 1,2,3,4,5,6,7,8,9,10,11</div>
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guiding_centres = T</div>
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write_xyz = T</div>
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begin atoms_frac</div>
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Ba 0.000001 0.0 0.0</div>
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Ti 0.5 0.5 0.5</div>
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O 0.0 0.5 0.5</div>
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O 0.5 0.5 0.0</div>
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O 0.5 0.0 0.5</div>
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end atoms_frac</div>
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begin projections</div>
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O:p</div>
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end projections</div>
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Thanks,</div>
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Ming Lei</div>
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Postdoc at MIT</div>
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