Dear Stepan, Thank you for the suggestion.
I used the same VASP code (version 5.4.4) to do the calculation for these two calculations. The only difference is that I set NBANDS flag as 112 and 96 respectively in order to interface with WANNIER90 code but I found that the first wannierization with num_bands=112 could be done successfully; while the second one with num_bands=96 failed. All other parameters in the wannierization step are the same. In the DFT self-consistent calculation, the fermi energy level is located at 8.51 eV and the WANNIER90 code took this value as the Fermi level in its calculations. The minimum eigen value/band is located at -55 eV but they are just 6 highly localised bands (straight lines) and I am interested in bands close to Fermi energy level. This is why I choose dis_win_min as -0.5 eV. I could use larger values (160 ~ 200) for num_bands flag but I am afraid that the dis_win_max flag needs to be set up as an even higher value. I am not sure whether the same error message (dis_windows: Energy window contains fewer states than number of target WFs) would pop up. Would you please give me some more suggestions/comments? Thank you so much for your help. Kind regards, Kenan Song Post Doctor in KAUST On Thu, Apr 1, 2021 at 12:06 PM Stepan Tsirkin <tsirki...@gmail.com> wrote: > Dear Kenan, > > do you meant that hte first (successful) calculation was done with another > code (not VASP) ? > > Different codes may produce bandstructures shifted, also depending on > pseudopotential there might be a different number of semi-core electrons > included. Are you sure all your bands are above the dis_win_min = -0.5 > > If you remove dis_win_min and dis_win_max - then all bands will be > included. > > However, for a good disentanglement, typically a much larger number of > bands should be included, then the number of Wannier functions. I would > use at least a double, i.e. num_bands~= 160-200. > > Regards, > > Stepan Tsirkin, > University of Zurich. > http://wannier-berri.org > <https://urldefense.com/v3/__http://wannier-berri.org__;!!Nmw4Hv0!mcRhIZFtkkQwIAT8TyKbCdjzSk8IetfWcmjwpRZp-udWAbKcLoQ1Q9Vamt-4HoG-iizG$> > On 01.04.21 10:49, Kenan Song wrote: > > Dear All, > > Can I ask a question? > > I am running the wannierization now and it could be done successfully with > the following parameter settings in the wannier90.win file. > > num_wann = 80 > num_bands = 112 > > num_iter = 50 > guiding_centres = .true. > dis_num_iter = 1000 > > dis_froz_min = -0.5 > dis_froz_max = 15.0 > dis_win_min = -0.5 > dis_win_max = 150.0 > > spinors = .true. > begin projections > Ni : s; p; d > N : s; p > Mn : s; p; d > end projections > > begin unit_cell_cart > 3.8784000000 0.0000000000 0.0000000000 > 0.0000000000 3.8784000000 0.0000000000 > 0.0000000000 0.0000000000 3.8784000000 > end unit_cell_cart > > begin atoms_cart > Ni 0.000000000 0.000000000 0.000000000 > N 0.500000000 0.500000000 0.500000000 > Mn 0.000000000 0.500000000 0.500000000 > Mn 0.500000000 0.000000000 0.500000000 > Mn 0.500000000 0.500000000 0.000000000 > end atoms_cart > > write_hr = .true. > bands_plot = .true. > bands_num_points = 100 > begin kpoint_path > Gamma 0.0 0.0 0.0 X 0.0 0.5 0.0 > X 0.0 0.5 0.0 M 0.5 0.5 0.0 > M 0.5 0.5 0.0 R 0.5 0.5 0.5 > R 0.5 0.5 0.5 Gamma 0.0 0.0 0.0 > Gamma 0.0 0.0 0.0 M 0.5 0.5 0.0 > M 0.5 0.5 0.0 R 0.5 0.5 0.5 > R 0.5 0.5 0.5 X 0.0 0.5 0.0 > end kpoint_path > bands_plot_format = gnuplot > > mp_grid = 21 21 21 > > begin kpoints > 0.000000000000 0.000000000000 0.000000000000 > 0.047619047619 0.000000000000 0.000000000000 > 0.095238095238 0.000000000000 0.000000000000 > ... > -0.476190476190 0.476190476190 -0.476190476190 > 0.476190476190 0.476190476190 -0.476190476190 > -0.476190476190 -0.476190476190 0.476190476190 > end kpoints > > 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. > > Error at k-point 1 ndimwin 76 num_wann 80 > Exiting....... > dis_windows: Energy window contains fewer states than number of target WFs > > 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. > > Would anyone please give me some suggestions/comment on this issue? Thank > you very much. > > Kind regards, > > Kenan Song > Post Doctor in KAUST > > ------------------------------ > This message and its contents, including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email. > > _______________________________________________ > Wannier mailing > listWannier@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/wannier > > <https://urldefense.com/v3/__https://lists.quantum-espresso.org/mailman/listinfo/wannier__;!!Nmw4Hv0!mcRhIZFtkkQwIAT8TyKbCdjzSk8IetfWcmjwpRZp-udWAbKcLoQ1Q9Vamt-4HkcB-p_d$> > > -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. 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