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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