[Wannier] kmesh_get: something wrong, found too many nearest neighbours

[Jia Chen]

Dear All,

I am having the title error from wannier90. And I tried to set
kmesh_tol=0.00001 or devel_flag=kmesh_degen, the problem still stays. I
hope I can get some help here. Thank you.


The *.win file
=====================================
 num_bands =   100
 num_wann = 2
 num_iter = 1000
!use_bloch_phases = T
begin projections
random
end projections

dis_win_min = 11.03
dis_win_max = 11.60
!kmesh_tol=0.00001
!devel_flag=kmesh_degen

begin unit_cell_cart
bohr
12.380246740 0.016137977 0.000382622
0.173942418 12.379175226 -0.015272309
0.19095813 0.205171151 12.377133870
end unit_cell_cart

begin atoms_cart
ang
Mo       1.560975177   3.724338859   2.706438043
Mo       5.164667537   2.924894404   3.817205822
Mo       2.788914686   1.531927961   3.675259332
Mo       3.936788451   5.117367791   2.848255532
Mo       3.738507756   2.740562675   1.463964151
Mo       2.987070223   3.908797843   5.059615793
S        0.922896218   2.590924129   4.841822210
S        5.802762740   4.058320388   1.681776502
S        1.635327980   1.617044380   1.586557676
S        5.090299348   5.032239406   4.937008328
S        2.590547738   4.862429721   0.806713693
S        4.135041037   1.786885394   5.716882764
S        4.896142932   0.860937323   2.508408075
S        1.829513641   5.788376034   4.015124506
Pb      -0.009422624  -0.009304601  -0.009122240
end atoms_cart

mp_grid =     4   4   4

begin kpoints
  0.00000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.25000000
  0.00000000  0.00000000  0.50000000
  0.00000000  0.00000000  0.75000000
  0.00000000  0.25000000  0.00000000
  0.00000000  0.25000000  0.25000000
  0.00000000  0.25000000  0.50000000
  0.00000000  0.25000000  0.75000000
  0.00000000  0.50000000  0.00000000
  0.00000000  0.50000000  0.25000000
  0.00000000  0.50000000  0.50000000
  0.00000000  0.50000000  0.75000000
  0.00000000  0.75000000  0.00000000
  0.00000000  0.75000000  0.25000000
  0.00000000  0.75000000  0.50000000
  0.00000000  0.75000000  0.75000000
  0.25000000  0.00000000  0.00000000
  0.25000000  0.00000000  0.25000000
  0.25000000  0.00000000  0.50000000
  0.25000000  0.00000000  0.75000000
  0.25000000  0.25000000  0.00000000
  0.25000000  0.25000000  0.25000000
  0.25000000  0.25000000  0.50000000
  0.25000000  0.25000000  0.75000000
  0.25000000  0.50000000  0.00000000
  0.25000000  0.50000000  0.25000000
  0.25000000  0.50000000  0.50000000
  0.25000000  0.50000000  0.75000000
  0.25000000  0.75000000  0.00000000
  0.25000000  0.75000000  0.25000000
  0.25000000  0.75000000  0.50000000
  0.25000000  0.75000000  0.75000000
  0.50000000  0.00000000  0.00000000
  0.50000000  0.00000000  0.25000000
  0.50000000  0.00000000  0.50000000
  0.50000000  0.00000000  0.75000000
  0.50000000  0.25000000  0.00000000
  0.50000000  0.25000000  0.25000000
  0.50000000  0.25000000  0.50000000
  0.50000000  0.25000000  0.75000000
  0.50000000  0.50000000  0.00000000
  0.50000000  0.50000000  0.25000000
  0.50000000  0.50000000  0.50000000
  0.50000000  0.50000000  0.75000000
  0.50000000  0.75000000  0.00000000
  0.50000000  0.75000000  0.25000000
  0.50000000  0.75000000  0.50000000
  0.50000000  0.75000000  0.75000000
  0.75000000  0.00000000  0.00000000
  0.75000000  0.00000000  0.25000000
  0.75000000  0.00000000  0.50000000
  0.75000000  0.00000000  0.75000000
  0.75000000  0.25000000  0.00000000
  0.75000000  0.25000000  0.25000000
  0.75000000  0.25000000  0.50000000
  0.75000000  0.25000000  0.75000000
  0.75000000  0.50000000  0.00000000
  0.75000000  0.50000000  0.25000000
  0.75000000  0.50000000  0.50000000
  0.75000000  0.50000000  0.75000000
  0.75000000  0.75000000  0.00000000
  0.75000000  0.75000000  0.25000000
  0.75000000  0.75000000  0.50000000
  0.75000000  0.75000000  0.75000000
end kpoints
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