<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr">Dear All,<div><br></div><div>Can I ask a question?</div><div><br></div><div>I am running the wannierization now and it could be done successfully with the following parameter settings in the wannier90.win file.</div><div><br></div><div><div>num_wann = 80</div><div>num_bands = 112</div><div><br></div><div>num_iter = 50</div><div>guiding_centres = .true.</div><div>dis_num_iter = 1000</div><div><br></div><div>dis_froz_min = -0.5</div><div>dis_froz_max = 15.0</div><div>dis_win_min = -0.5</div><div>dis_win_max = 150.0</div><div><br></div><div>spinors = .true.</div><div>begin projections</div><div>Ni : s; p; d</div><div>N : s; p</div><div>Mn : s; p; d</div><div>end projections</div><div><br></div><div>begin unit_cell_cart</div><div> 3.8784000000 0.0000000000 0.0000000000</div><div> 0.0000000000 3.8784000000 0.0000000000</div><div> 0.0000000000 0.0000000000 3.8784000000</div><div>end unit_cell_cart</div><div><br></div><div>begin atoms_cart</div><div>Ni 0.000000000 0.000000000 0.000000000</div><div>N 0.500000000 0.500000000 0.500000000</div><div>Mn 0.000000000 0.500000000 0.500000000</div><div>Mn 0.500000000 0.000000000 0.500000000</div><div>Mn 0.500000000 0.500000000 0.000000000</div><div>end atoms_cart</div><div><br></div><div>write_hr = .true.</div><div>bands_plot = .true.</div><div>bands_num_points = 100</div><div>begin kpoint_path</div><div>Gamma 0.0 0.0 0.0 X 0.0 0.5 0.0</div><div>X 0.0 0.5 0.0 M 0.5 0.5 0.0</div><div>M 0.5 0.5 0.0 R 0.5 0.5 0.5</div><div>R 0.5 0.5 0.5 Gamma 0.0 0.0 0.0</div><div>Gamma 0.0 0.0 0.0 M 0.5 0.5 0.0</div><div>M 0.5 0.5 0.0 R 0.5 0.5 0.5</div><div>R 0.5 0.5 0.5 X 0.0 0.5 0.0</div><div>end kpoint_path</div><div>bands_plot_format = gnuplot</div><div><br></div><div>mp_grid = 21 21 21</div><div><br></div><div>begin kpoints</div><div> 0.000000000000 0.000000000000 0.000000000000</div><div> 0.047619047619 0.000000000000 0.000000000000</div><div> 0.095238095238 0.000000000000 0.000000000000</div></div><div>...</div><div><div> -0.476190476190 0.476190476190 -0.476190476190</div><div> 0.476190476190 0.476190476190 -0.476190476190</div><div> -0.476190476190 -0.476190476190 0.476190476190</div><div>end kpoints</div></div><div><br></div><div>Then, I re-did the DFT calculation with VASP and set NBANDS to 96 to interface with WANNIER90. In the wannierizaion step, I only changed num_bands flag from 112 to 96 and kept all other parameter settings the same; however, the calculation failed. The wannier90.wout file has the following information at the end.</div><div><br></div><div><div> Error at k-point 1 ndimwin 76 num_wann 80</div><div> Exiting.......</div><div> dis_windows: Energy window contains fewer states than number of target WFs</div></div><div><br></div><div>I do not understand why it is that. I suppose that if the num_bands flag with 112 in the previous calculation could be done successfully; then, num_bands flag with 96 in this new calculation should be done successfully as well because the dis_win_max flag in these two calculations always remained 150.0.</div><div><br></div><div>Would anyone please give me some suggestions/comment on this issue? Thank you very much.</div><div><br></div><div>Kind regards,</div><div><br></div><div>Kenan Song</div><div>Post Doctor in KAUST</div></div></div></div></div></div></div></div></div></div></div></div>
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