Dear Hoangminh, Thank you for the suggestion.

I will check that and change the energy window value, as you suggest. On the other hand, I really do not understand why this problem happened. I did the wannierization two times. First time, I set num_bands = 112 and dis_win_max = 150.0; then, the calculation could be done successfully. I think that this means that 150 eV includes more bands than 112 bands; otherwise, the calculation would report the error message (dis_windows: Energy window contains fewer states than number of target WFs). Second time, I only changed num_bands parameter to 96 and other parameters remained the same. I suppose that 150 eV should also include far more bands than 96 bands. Would you please provide me some possible reasons why the calculation failed, saying 'dis_windows: Energy window contains fewer states than number of target WFs'? Thank you very much again. Kind regards, Kenan Song Post Doctor in KAUST On Thu, Apr 1, 2021 at 5:06 PM hoangminh nguyenduy < nguyenduyhoangm...@gmail.com> wrote: > Dear Kenan, > > > > Although 150 >> 15, would you mind checking whether the highest level when > num_bands=96 is still higher than the dis_froz_max value? > > If the value of dis_froz_max is fine, may you try decreasing the value of > dis_win_max so that it is just above the 96th band? > > > > Best, > > Minh. > > *From: *Kenan Song <kenan.s...@kaust.edu.sa> > *Sent: *Thursday, April 1, 2021 6:03 PM > *To: *Stepan Tsirkin <tsirki...@gmail.com> > *Cc: *wannier@lists.quantum-espresso.org > *Subject: *Re: [Wannier] Enquiry about the Failure in Wannierization > Calculation > > > > 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 list > > Wannier@lists.quantum-espresso.org > > https://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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