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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