[Wannier] Enquiry about the Failure in Wannierization Calculation

[Stepan Tsirkin]

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

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
>
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