Dear Wannier90 users, I use symmetry-adapted Wannier functions to calculate fcc Ru, and set site_symmetry = .true.
In the *.wout file, it shows Error in symmetrize_u: not converged Either eps is too small or specified irreps is not compatible with the bands diff,eps= 0.2396064663E+02 0.1000000000E-06 Exiting....... symmetrize_ukirr: not converged I increase symmetrize_eps to 0.1 and still show this error. Below is the part of *.win file I have: num_bands = 25 num_wann = 6 site_symmetry = .true. symmetrize_eps= 1d-7 dis_win_min = 10.3322 dis_win_max = 36.3322 begin projections f= 0.000, 0.000, 0.000: s f= 0.000, 0.000, 0.000: d end projections write_hr = true fermi_energy = 23.3322 ev bands_plot = .true. wannier_plot = .true. wannier_plot_supercell = 3 begin kpoint_path G 0.0000 0.0000 0.0000 H 0.500 -0.5000 0.5000 H 0.500 -0.5000 0.5000 P 0.2500 0.2500 0.2500 P 0.2500 0.2500 0.2500 N 0.0000 0.0000 0.5000 N 0.0000 0.0000 0.5000 G 0.0000 0.0000 0.000 end kpoint_path begin unit_cell_cart bohr 0.000000000 3.600994269 3.600994269 3.600994269 0.000000000 3.600994269 3.600994269 3.600994269 -0.000000000 end unit_cell_cart Can anyone help me with this? Thanks in advance. Best, Ming Lei UC Riverside
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