[Wannier] Enquiry about the Failure in Wannierization Calculation

[Kenan Song]

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

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