Dear Payden,

 Your unit cell deviates very slightly from cubic symmetry.

You have two choices:
1-  Impose cubic symmetry (e.g. in the initial DFT calculation). Wannier90 will 
then be able to find the 6 b-vectors needed with no trouble.

2- Work with the slightly distorted cell e.g. if you think this has some 
physical meaning.
   To get wannier90 to work with this cell we need to do two changes to 
precisions:
    a- increase the number of significant figures in the mesh specification e.g.
          0.83333333333 0.83333333333 0.66666666667
          0.83333333333 0.83333333333 0.83333333333
    b- set 
        kmesh_tol = 0.000000001

With these two changes, your distorted cell works fine for me.

The result you get is that the set of 6 b-vectors which would be degenerate in 
the cubic case, split into a set of 4 and a set of 2. You then need a fourth 
set (albeit at low weight) to deal with the distortion. 

 |                  b_k Vectors (Ang^-1) and Weights (Ang^2)                  |
 |                  ----------------------------------------                  |
 |            No.         b_k(x)      b_k(y)      b_k(z)        w_b           |
 |            ---        --------------------------------     --------        |
 |             1        -0.000053    0.263775    0.000000     7.186018        |
 |             2         0.263775    0.000062    0.000000     7.186018        |
 |             3         0.000053   -0.263775    0.000000     7.186018        |
 |             4        -0.263775   -0.000062    0.000000     7.186018        |
 |             5         0.000000    0.000000    0.263775     7.186283        |
 |             6         0.000000    0.000000   -0.263775     7.186283        |
 |             7         0.263827   -0.263712    0.000000     0.000265        |
 |             8        -0.263827    0.263712    0.000000     0.000265        |


Jonathan


—
Prof. Jonathan Yates
Professor of Materials Modelling, Dept of Materials, University of Oxford
Dean / Tutor for Materials Science, St Edmund Hall, Oxford.

> On 3 Aug 2023, at 23:01, Payden Brown <plbro...@asu.edu> wrote:
> 
> Hello all,
> 
> When I run wannier90.x -pp I first got a "kmesh_get: something wrong, found 
> too many nearest neighbours" error. After looking through the previous forum 
> discussions I modified kmesh_tol in attempts to fix but now I get 
> "kmesh_get_bvector: Not enough bvectors found" and when I decrease kmesh_tol 
> even more I get "Non-symmetric k-point neighbours!". Please help! 
> 
> Thank you, 
> 
> Payden Brown
> 
> Here is my .win input: 
> 
> begin projections
> random
> end projections
> guiding_centres=.true.
> 
> num_bands = 16
> num_wann = 16
> exclude_bands = 1,2,3,4,5,6,7,8,9,10
> 
> iprint = 2
> 
> dis_num_iter =  500
> dis_win_max =   9.0
> dis_froz_max =  9.0
> dis_conv_tol     = 1.0d-9
> dis_conv_window  = 20
> 
> num_iter  =   5000
> conv_tol        = 1.0d-9
> conv_window     = 20
> optimisation = 0
> mp_grid = 6 6 6
> 
> 
> begin unit_cell_cart
> Ang
>    3.9700482100000000    0.0007929080000000    0.0000000000000000
>   -0.0009393540000000    3.9700481780000000    0.0000000000000000
>    0.0000000000000000    0.0000000000000000    3.9700482350000000
> end unit_cell_cart
> 
> write_u_matrices = .true.
> write_xyz = .true.
> 
> #restart = plot
> bands_plot = .true.
> bands_plot_format = gnuplot
> bands_num_points = 100
> 
> 
> begin kpoint_path
> G 0.000 0.000 0.000  X 0.000 0.500 0.000
> X 0.000 0.500 0.000  M 0.500 0.500 0.000
> M 0.500 0.500 0.000  G 0.000 0.000 0.000
> G 0.000 0.000 0.000  R 0.500 0.500 0.500
> R 0.500 0.500 0.500  X 0.000 0.500 0.000
> M 0.500 0.500 0.000  R 0.500 0.500 0.500
> end kpoint_path
> 
> 
> begin atoms_frac
> Ta  0.5000000000000000    0.5000000000000000    0.5000000000000000
> O   0.5000000000000000    0.0000000000000000    0.5000000000000000
> O   0.0000000000000000    0.5000000000000000    0.5000000000000000
> O   0.5000000000000000    0.5000000000000000    0.0000000000000000
> Na  0.0000000000000000    0.0000000000000000    0.0000000000000000
> end atoms_frac
> 
> 
> begin kpoints
> 
>   0.00000000  0.00000000  0.00000000
>   0.00000000  0.00000000  0.16666667
>   0.00000000  0.00000000  0.33333333
>   0.00000000  0.00000000  0.50000000 ...
> 
> OUTPUT (mesh_tol unspecified): 
> 
> *---------------------------------- K-MESH ----------------------------------*
>  
> +----------------------------------------------------------------------------+
>  |                    Distance to Nearest-Neighbour Shells                    
> |
>  |                    ------------------------------------                    
> |
>  |          Shell             Distance (Ang^-1)          Multiplicity         
> |
>  |          -----             -----------------          ------------         
> |
>  |             1                   0.263775                      6            
> |
>  |             2                   0.373027                      2            
> |
>  |             3                   0.373034                      8            
> |
>  |             4                   0.373040                      2            
> |
>  |             5                   0.456865                      4            
> |
>  |             6                   0.456876                      4            
> |
>  |             7                   0.527549                      6            
> |
>  |             8                   0.589809                      4            
> |
>  |             9                   0.589818                     16            
> |
>  |            10                   0.589826                      4            
> |
>  |            11                   0.646105                      8            
> |
>  |            12                   0.646109                      4            
> |
>  |            13                   0.646117                      4            
> |
>  |            14                   0.646121                      8            
> |
>  |            15                   0.746053                      2            
> |
>  |            16                   0.746067                      8            
> |
>  |            17                   0.746081                      2            
> |
>  |            18                   0.791311                      4            
> |
>  |            19                   0.791317                      8            
> |
>  |            20                   0.791324                      6            
> |
>  |            21                   0.791330                      8            
> |
>  |            22                   0.791337                      4            
> |
>  |            23                   0.834119                      4            
> |
>  |            24                   0.834128                     16            
> |
>  |            25                   0.834137                      4            
> |
>  |            26                   0.874832                      8            
> |
>  |            27                   0.874838                      4            
> |
>  |            28                   0.874844                      4            
> |
>  |            29                   0.874850                      8            
> |
>  |            30                   0.913730                      4            
> |
>  |            31                   0.913753                      4            
> |
>  |            32                   0.951036                      4            
> |
>  |            33                   0.951053                     16            
> |
>  |            34                   0.951069                      4            
> |
>  |            35                   0.986938                      8            
> |
>  |            36                   0.986946                      8            
> |
>  
> +----------------------------------------------------------------------------+
>  | The b-vectors are chosen automatically                                     
> |
>  | Shell:  1 w_b    7.1862831      (Ang^2)                                    
> |
>  | Shell:  1 w_b    7.1861771      (Ang^2)                                    
> |
>  | Shell:  2 w_b    0.0001591      (Ang^2)                                    
> |
>  | Shell:  1 w_b    7.1857532      (Ang^2)                                    
> |
>  | Shell:  2 w_b    0.0002651      (Ang^2)                                    
> |
>  | Shell:  3 w_b    0.0001324      (Ang^2)                                    
> |
>  | The following shells are used:   1,  2,  3                                 
> |
>  **WARNING: kmesh has found >12 nearest neighbours**
>  
>  This is probably caused by an error in your unit cell specification
>  
>  If you think this is not the problem; please send your *.win file to the 
>  wannier90 developers
>  
>  The problem may be caused by having accidentally degenerate shells of 
>  kpoints. The solution is then to rerun wannier90 specifying the b-vectors 
>  in each shell.  Give devel_flag=kmesh_degen in the *.win file
>  and create a *.kshell file:
>  
>  $>   cat hexagonal.kshell
>  $>   1 2
>  $>   5 6 7 8
>  
>  Where each line is a new shell (so num_shells in total)
>  The elements are the bvectors labelled according to the following 
>  list (last column is distance)
>  
>  | b-vector     1 : (      0.000000    0.000000    0.263775  )      0.263775  
> |
>  | b-vector     2 : (     -0.000053    0.263775    0.000000  )      0.263775  
> |
>  | b-vector     3 : (      0.263775    0.000062    0.000000  )      0.263775  
> |
>  | b-vector     4 : (      0.000053   -0.263775    0.000000  )      0.263775  
> |
>  | b-vector     5 : (     -0.263775   -0.000062    0.000000  )      0.263775  
> |
>  | b-vector     6 : (      0.000000    0.000000   -0.263775  )      0.263775  
> |
>  | b-vector     7 : (      0.263827   -0.263712    0.000000  )      0.373027  
> |
>  | b-vector     8 : (     -0.263827    0.263712    0.000000  )      0.373027  
> |
>  | b-vector     9 : (     -0.000053    0.263775    0.263775  )      0.373034  
> |
>  | b-vector    10 : (      0.263775    0.000062    0.263775  )      0.373034  
> |
>  | b-vector    11 : (      0.000053   -0.263775    0.263775  )      0.373034  
> |
>  | b-vector    12 : (     -0.263775   -0.000062    0.263775  )      0.373034  
> |
>  | b-vector    13 : (     -0.000053    0.263775   -0.263775  )      0.373034  
> |
>  | b-vector    14 : (      0.263775    0.000062   -0.263775  )      0.373034  
> |
>  | b-vector    15 : (      0.000053   -0.263775   -0.263775  )      0.373034  
> |
>  | b-vector    16 : (     -0.263775   -0.000062   -0.263775  )      0.373034  
> |
>  | b-vector    17 : (      0.263722    0.263837    0.000000  )      0.373040  
> |
>  | b-vector    18 : (     -0.263722   -0.263837    0.000000  )      0.373040  
> |
>  | b-vector    19 : (      0.263827   -0.263712    0.263775  )      0.456865  
> |
>  | b-vector    20 : (     -0.263827    0.263712    0.263775  )      0.456865  
> |
>  | b-vector    21 : (      0.263827   -0.263712   -0.263775  )      0.456865  
> |
>  | b-vector    22 : (     -0.263827    0.263712   -0.263775  )      0.456865  
> |
>  | b-vector    23 : (      0.263722    0.263837    0.263775  )      0.456876  
> |
>  | b-vector    24 : (      0.263722    0.263837   -0.263775  )      0.456876  
> |
>  | b-vector    25 : (     -0.263722   -0.263837    0.263775  )      0.456876  
> |
>  | b-vector    26 : (     -0.263722   -0.263837   -0.263775  )      0.456876  
> |
>  | b-vector    27 : (      0.000000    0.000000    0.527549  )      0.527549  
> |
>  | b-vector    28 : (     -0.000105    0.527549    0.000000  )      0.527549  
> |
>  | b-vector    29 : (      0.527549    0.000125    0.000000  )      0.527549  
> |
>  | b-vector    30 : (      0.000105   -0.527549    0.000000  )      0.527549  
> |
>  | b-vector    31 : (     -0.527549   -0.000125    0.000000  )      0.527549  
> |
>  | b-vector    32 : (      0.000000    0.000000   -0.527549  )      0.527549  
> |
>  | b-vector    33 : (      0.263880   -0.527487    0.000000  )      0.589809  
> |
>  | b-vector    34 : (      0.527602   -0.263650    0.000000  )      0.589809  
> |
>  | b-vector    35 : (     -0.527602    0.263650    0.000000  )      0.589809  
> |
>  | b-vector    36 : (     -0.263880    0.527487    0.000000  )      0.589809  
> |
>  | b-vector    37 : (     -0.000053    0.263775    0.527549  )      0.589818  
> |
>  | b-vector    38 : (     -0.000105    0.527549    0.263775  )      0.589818  
> |
>  | b-vector    39 : (      0.263775    0.000062    0.527549  )      0.589818  
> |
>  | b-vector    40 : (      0.527549    0.000125    0.263775  )      0.589818  
> |
>  | b-vector    41 : (      0.000105   -0.527549    0.263775  )      0.589818  
> |
>  | b-vector    42 : (      0.000053   -0.263775    0.527549  )      0.589818  
> |
>  | b-vector    43 : (     -0.527549   -0.000125    0.263775  )      0.589818  
> |
>  | b-vector    44 : (     -0.263775   -0.000062    0.527549  )      0.589818  
> |
>  | b-vector    45 : (     -0.000053    0.263775   -0.527549  )      0.589818  
> |
>  | b-vector    46 : (     -0.000105    0.527549   -0.263775  )      0.589818  
> |
>  | b-vector    47 : (      0.263775    0.000062   -0.527549  )      0.589818  
> |
>  | b-vector    48 : (      0.527549    0.000125   -0.263775  )      0.589818  
> |
>  | b-vector    49 : (      0.000105   -0.527549   -0.263775  )      0.589818  
> |
>  | b-vector    50 : (      0.000053   -0.263775   -0.527549  )      0.589818  
> |
>  | b-vector    51 : (     -0.527549   -0.000125   -0.263775  )      0.589818  
> |
>  | b-vector    52 : (     -0.263775   -0.000062   -0.527549  )      0.589818  
> |
>  | b-vector    53 : (      0.263669    0.527611    0.000000  )      0.589826  
> |
>  | b-vector    54 : (      0.527496    0.263899    0.000000  )      0.589826  
> |
>  | b-vector    55 : (     -0.527496   -0.263899    0.000000  )      0.589826  
> |
>  | b-vector    56 : (     -0.263669   -0.527611    0.000000  )      0.589826  
> |
>  | b-vector    57 : (      0.263880   -0.527487    0.263775  )      0.646105  
> |
>  | b-vector    58 : (      0.527602   -0.263650    0.263775  )      0.646105  
> |
>  | b-vector    59 : (     -0.527602    0.263650    0.263775  )      0.646105  
> |
>  | b-vector    60 : (     -0.263880    0.527487    0.263775  )      0.646105  
> |
>  | b-vector    61 : (      0.263880   -0.527487   -0.263775  )      0.646105  
> |
>  | b-vector    62 : (      0.527602   -0.263650   -0.263775  )      0.646105  
> |
>  | b-vector    63 : (     -0.527602    0.263650   -0.263775  )      0.646105  
> |
>  | b-vector    64 : (     -0.263880    0.527487   -0.263775  )      0.646105  
> |
>  | b-vector    65 : (      0.263827   -0.263712    0.527549  )      0.646109  
> |
>  | b-vector    66 : (     -0.263827    0.263712    0.527549  )      0.646109  
> |
>  | b-vector    67 : (      0.263827   -0.263712   -0.527549  )      0.646109  
> |
>  | b-vector    68 : (     -0.263827    0.263712   -0.527549  )      0.646109  
> |
>  | b-vector    69 : (      0.263722    0.263837    0.527549  )      0.646117  
> |
>  | b-vector    70 : (      0.263722    0.263837   -0.527549  )      0.646117  
> |
>  | b-vector    71 : (     -0.263722   -0.263837    0.527549  )      0.646117  
> |
>  | b-vector    72 : (     -0.263722   -0.263837   -0.527549  )      0.646117  
> |
>  | b-vector    73 : (      0.263669    0.527611    0.263775  )      0.646121  
> |
>  | b-vector    74 : (      0.527496    0.263899    0.263775  )      0.646121  
> |
>  | b-vector    75 : (      0.263669    0.527611   -0.263775  )      0.646121  
> |
>  | b-vector    76 : (      0.527496    0.263899   -0.263775  )      0.646121  
> |
>  | b-vector    77 : (     -0.527496   -0.263899    0.263775  )      0.646121  
> |
>  | b-vector    78 : (     -0.263669   -0.527611    0.263775  )      0.646121  
> |
>  | b-vector    79 : (     -0.527496   -0.263899   -0.263775  )      0.646121  
> |
>  | b-vector    80 : (     -0.263669   -0.527611   -0.263775  )      0.646121  
> |
>  | b-vector    81 : (      0.527654   -0.527424    0.000000  )      0.746053  
> |
>  | b-vector    82 : (     -0.527654    0.527424    0.000000  )      0.746053  
> |
>  | b-vector    83 : (     -0.000105    0.527549    0.527549  )      0.746067  
> |
>  | b-vector    84 : (      0.527549    0.000125    0.527549  )      0.746067  
> |
>  | b-vector    85 : (      0.000105   -0.527549    0.527549  )      0.746067  
> |
>  | b-vector    86 : (     -0.527549   -0.000125    0.527549  )      0.746067  
> |
>  | b-vector    87 : (     -0.000105    0.527549   -0.527549  )      0.746067  
> |
>  | b-vector    88 : (      0.527549    0.000125   -0.527549  )      0.746067  
> |
>  | b-vector    89 : (      0.000105   -0.527549   -0.527549  )      0.746067  
> |
>  | b-vector    90 : (     -0.527549   -0.000125   -0.527549  )      0.746067  
> |
>  | b-vector    91 : (      0.527444    0.527674    0.000000  )      0.746081  
> |
>  | b-vector    92 : (     -0.527444   -0.527674    0.000000  )      0.746081  
> |
>  | b-vector    93 : (      0.527654   -0.527424    0.263775  )      0.791311  
> |
>  | b-vector    94 : (     -0.527654    0.527424    0.263775  )      0.791311  
> |
>  | b-vector    95 : (      0.527654   -0.527424   -0.263775  )      0.791311  
> |
>  | b-vector    96 : (     -0.527654    0.527424   -0.263775  )      0.791311  
> |
>  | b-vector    97 : (      0.263880   -0.527487    0.527549  )      0.791317  
> |
>  | b-vector    98 : (      0.527602   -0.263650    0.527549  )      0.791317  
> |
>  | b-vector    99 : (     -0.527602    0.263650    0.527549  )      0.791317  
> |
>  | b-vector   100 : (     -0.263880    0.527487    0.527549  )      0.791317  
> |
>  | b-vector   101 : (      0.263880   -0.527487   -0.527549  )      0.791317  
> |
>  | b-vector   102 : (      0.527602   -0.263650   -0.527549  )      0.791317  
> |
>  | b-vector   103 : (     -0.527602    0.263650   -0.527549  )      0.791317  
> |
>  | b-vector   104 : (     -0.263880    0.527487   -0.527549  )      0.791317  
> |
>  | b-vector   105 : (      0.000000    0.000000    0.791324  )      0.791324  
> |
>  | b-vector   106 : (     -0.000158    0.791324    0.000000  )      0.791324  
> |
>  | b-vector   107 : (      0.791324    0.000187    0.000000  )      0.791324  
> |
>  | b-vector   108 : (      0.000158   -0.791324    0.000000  )      0.791324  
> |
>  | b-vector   109 : (     -0.791324   -0.000187    0.000000  )      0.791324  
> |
>  | b-vector   110 : (      0.000000    0.000000   -0.791324  )      0.791324  
> |
>  | b-vector   111 : (      0.263669    0.527611    0.527549  )      0.791330  
> |
>  | b-vector   112 : (      0.527496    0.263899    0.527549  )      0.791330  
> |
>  | b-vector   113 : (      0.263669    0.527611   -0.527549  )      0.791330  
> |
>  | b-vector   114 : (      0.527496    0.263899   -0.527549  )      0.791330  
> |
>  | b-vector   115 : (     -0.527496   -0.263899    0.527549  )      0.791330  
> |
>  | b-vector   116 : (     -0.263669   -0.527611    0.527549  )      0.791330  
> |
>  | b-vector   117 : (     -0.527496   -0.263899   -0.527549  )      0.791330  
> |
>  | b-vector   118 : (     -0.263669   -0.527611   -0.527549  )      0.791330  
> |
>  | b-vector   119 : (      0.527444    0.527674    0.263775  )      0.791337  
> |
>  | b-vector   120 : (      0.527444    0.527674   -0.263775  )      0.791337  
> |
>  | b-vector   121 : (     -0.527444   -0.527674    0.263775  )      0.791337  
> |
>  | b-vector   122 : (     -0.527444   -0.527674   -0.263775  )      0.791337  
> |
>  | b-vector   123 : (      0.263933   -0.791261    0.000000  )      0.834119  
> |
>  | b-vector   124 : (      0.791376   -0.263587    0.000000  )      0.834119  
> |
>  | b-vector   125 : (     -0.791376    0.263587    0.000000  )      0.834119  
> |
>  | b-vector   126 : (     -0.263933    0.791261    0.000000  )      0.834119  
> |
>  | b-vector   127 : (     -0.000053    0.263775    0.791324  )      0.834128  
> |
>  | b-vector   128 : (     -0.000158    0.791324    0.263775  )      0.834128  
> |
>  | b-vector   129 : (      0.263775    0.000062    0.791324  )      0.834128  
> |
>  | b-vector   130 : (      0.791324    0.000187    0.263775  )      0.834128  
> |
>  | b-vector   131 : (      0.000158   -0.791324    0.263775  )      0.834128  
> |
>  | b-vector   132 : (      0.000053   -0.263775    0.791324  )      0.834128  
> |
>  | b-vector   133 : (     -0.791324   -0.000187    0.263775  )      0.834128  
> |
>  | b-vector   134 : (     -0.263775   -0.000062    0.791324  )      0.834128  
> |
>  | b-vector   135 : (     -0.000053    0.263775   -0.791324  )      0.834128  
> |
>  | b-vector   136 : (     -0.000158    0.791324   -0.263775  )      0.834128  
> |
>  | b-vector   137 : (      0.263775    0.000062   -0.791324  )      0.834128  
> |
>  | b-vector   138 : (      0.791324    0.000187   -0.263775  )      0.834128  
> |
>  | b-vector   139 : (      0.000158   -0.791324   -0.263775  )      0.834128  
> |
>  | b-vector   140 : (      0.000053   -0.263775   -0.791324  )      0.834128  
> |
>  | b-vector   141 : (     -0.791324   -0.000187   -0.263775  )      0.834128  
> |
>  | b-vector   142 : (     -0.263775   -0.000062   -0.791324  )      0.834128  
> |
>  | b-vector   143 : (      0.263616    0.791386    0.000000  )      0.834137  
> |
>  | b-vector   144 : (      0.791271    0.263962    0.000000  )      0.834137  
> |
>  | b-vector   145 : (     -0.791271   -0.263962    0.000000  )      0.834137  
> |
>  | b-vector   146 : (     -0.263616   -0.791386    0.000000  )      0.834137  
> |
>  | b-vector   147 : (      0.263933   -0.791261    0.263775  )      0.874832  
> |
>  | b-vector   148 : (      0.791376   -0.263587    0.263775  )      0.874832  
> |
>  | b-vector   149 : (     -0.791376    0.263587    0.263775  )      0.874832  
> |
>  | b-vector   150 : (     -0.263933    0.791261    0.263775  )      0.874832  
> |
>  | b-vector   151 : (      0.263933   -0.791261   -0.263775  )      0.874832  
> |
>  | b-vector   152 : (      0.791376   -0.263587   -0.263775  )      0.874832  
> |
>  | b-vector   153 : (     -0.791376    0.263587   -0.263775  )      0.874832  
> |
>  | b-vector   154 : (     -0.263933    0.791261   -0.263775  )      0.874832  
> |
>  | b-vector   155 : (      0.263827   -0.263712    0.791324  )      0.874838  
> |
>  | b-vector   156 : (     -0.263827    0.263712    0.791324  )      0.874838  
> |
>  | b-vector   157 : (      0.263827   -0.263712   -0.791324  )      0.874838  
> |
>  | b-vector   158 : (     -0.263827    0.263712   -0.791324  )      0.874838  
> |
>  | b-vector   159 : (      0.263722    0.263837    0.791324  )      0.874844  
> |
>  | b-vector   160 : (      0.263722    0.263837   -0.791324  )      0.874844  
> |
>  | b-vector   161 : (     -0.263722   -0.263837    0.791324  )      0.874844  
> |
>  | b-vector   162 : (     -0.263722   -0.263837   -0.791324  )      0.874844  
> |
>  | b-vector   163 : (      0.263616    0.791386    0.263775  )      0.874850  
> |
>  | b-vector   164 : (      0.791271    0.263962    0.263775  )      0.874850  
> |
>  | b-vector   165 : (      0.263616    0.791386   -0.263775  )      0.874850  
> |
>  | b-vector   166 : (      0.791271    0.263962   -0.263775  )      0.874850  
> |
>  | b-vector   167 : (     -0.791271   -0.263962    0.263775  )      0.874850  
> |
>  | b-vector   168 : (     -0.263616   -0.791386    0.263775  )      0.874850  
> |
>  | b-vector   169 : (     -0.791271   -0.263962   -0.263775  )      0.874850  
> |
>  | b-vector   170 : (     -0.263616   -0.791386   -0.263775  )      0.874850  
> |
>  | b-vector   171 : (      0.527654   -0.527424    0.527549  )      0.913730  
> |
>  | b-vector   172 : (     -0.527654    0.527424    0.527549  )      0.913730  
> |
>  | b-vector   173 : (      0.527654   -0.527424   -0.527549  )      0.913730  
> |
>  | b-vector   174 : (     -0.527654    0.527424   -0.527549  )      0.913730  
> |
>  | b-vector   175 : (      0.527444    0.527674    0.527549  )      0.913753  
> |
>  | b-vector   176 : (      0.527444    0.527674   -0.527549  )      0.913753  
> |
>  | b-vector   177 : (     -0.527444   -0.527674    0.527549  )      0.913753  
> |
>  | b-vector   178 : (     -0.527444   -0.527674   -0.527549  )      0.913753  
> |
>  | b-vector   179 : (      0.527707   -0.791199    0.000000  )      0.951036  
> |
>  | b-vector   180 : (      0.791429   -0.527362    0.000000  )      0.951036  
> |
>  | b-vector   181 : (     -0.791429    0.527362    0.000000  )      0.951036  
> |
>  | b-vector   182 : (     -0.527707    0.791199    0.000000  )      0.951036  
> |
>  | b-vector   183 : (     -0.000105    0.527549    0.791324  )      0.951053  
> |
>  | b-vector   184 : (     -0.000158    0.791324    0.527549  )      0.951053  
> |
>  | b-vector   185 : (      0.527549    0.000125    0.791324  )      0.951053  
> |
>  | b-vector   186 : (      0.791324    0.000187    0.527549  )      0.951053  
> |
>  | b-vector   187 : (      0.000158   -0.791324    0.527549  )      0.951053  
> |
>  | b-vector   188 : (      0.000105   -0.527549    0.791324  )      0.951053  
> |
>  | b-vector   189 : (     -0.791324   -0.000187    0.527549  )      0.951053  
> |
>  | b-vector   190 : (     -0.527549   -0.000125    0.791324  )      0.951053  
> |
>  | b-vector   191 : (     -0.000105    0.527549   -0.791324  )      0.951053  
> |
>  | b-vector   192 : (     -0.000158    0.791324   -0.527549  )      0.951053  
> |
>  | b-vector   193 : (      0.527549    0.000125   -0.791324  )      0.951053  
> |
>  | b-vector   194 : (      0.791324    0.000187   -0.527549  )      0.951053  
> |
>  | b-vector   195 : (      0.000158   -0.791324   -0.527549  )      0.951053  
> |
>  | b-vector   196 : (      0.000105   -0.527549   -0.791324  )      0.951053  
> |
>  | b-vector   197 : (     -0.791324   -0.000187   -0.527549  )      0.951053  
> |
>  | b-vector   198 : (     -0.527549   -0.000125   -0.791324  )      0.951053  
> |
>  | b-vector   199 : (      0.527391    0.791448    0.000000  )      0.951069  
> |
>  | b-vector   200 : (      0.791218    0.527736    0.000000  )      0.951069  
> |
>  | b-vector   201 : (     -0.791218   -0.527736    0.000000  )      0.951069  
> |
>  | b-vector   202 : (     -0.527391   -0.791448    0.000000  )      0.951069  
> |
>  | b-vector   203 : (      0.527707   -0.791199    0.263775  )      0.986938  
> |
>  | b-vector   204 : (      0.791429   -0.527362    0.263775  )      0.986938  
> |
>  | b-vector   205 : (     -0.791429    0.527362    0.263775  )      0.986938  
> |
>  | b-vector   206 : (     -0.527707    0.791199    0.263775  )      0.986938  
> |
>  | b-vector   207 : (      0.527707   -0.791199   -0.263775  )      0.986938  
> |
>  | b-vector   208 : (      0.791429   -0.527362   -0.263775  )      0.986938  
> |
>  | b-vector   209 : (     -0.791429    0.527362   -0.263775  )      0.986938  
> |
>  | b-vector   210 : (     -0.527707    0.791199   -0.263775  )      0.986938  
> |
>  | b-vector   211 : (      0.263933   -0.791261    0.527549  )      0.986946  
> |
>  | b-vector   212 : (      0.791376   -0.263587    0.527549  )      0.986946  
> |
>  | b-vector   213 : (     -0.791376    0.263587    0.527549  )      0.986946  
> |
>  | b-vector   214 : (     -0.263933    0.791261    0.527549  )      0.986946  
> |
>  | b-vector   215 : (      0.263933   -0.791261   -0.527549  )      0.986946  
> |
>  | b-vector   216 : (      0.791376   -0.263587   -0.527549  )      0.986946  
> |
>  | b-vector   217 : (     -0.791376    0.263587   -0.527549  )      0.986946  
> |
>  | b-vector   218 : (     -0.263933    0.791261   -0.527549  )      0.986946  
> |
>  
>  Exiting.......
>  kmesh_get: something wrong, found too many nearest neighbours
> 
> OUTPUT (mesh_tol = 0.0000000001):
> 
>  *---------------------------------- K-MESH 
> ----------------------------------*
>  
> +----------------------------------------------------------------------------+
>  |                    Distance to Nearest-Neighbour Shells                    
> |
>  |                    ------------------------------------                    
> |
>  |          Shell             Distance (Ang^-1)          Multiplicity         
> |
>  |          -----             -----------------          ------------         
> |
>  |             1                   0.263775                      4            
> |
>  |             2                   0.263775                      2            
> |
>  |             3                   0.373027                      2            
> |
>  |             4                   0.373034                      8            
> |
>  |             5                   0.373040                      2            
> |
>  |             6                   0.456865                      4            
> |
>  |             7                   0.456876                      4            
> |
>  |             8                   0.527549                      4            
> |
>  |             9                   0.527549                      2            
> |
>  |            10                   0.589809                      4            
> |
>  |            11                   0.589818                      8            
> |
>  |            12                   0.589818                      8            
> |
>  |            13                   0.589826                      4            
> |
>  |            14                   0.646105                      8            
> |
>  |            15                   0.646109                      4            
> |
>  |            16                   0.646117                      4            
> |
>  |            17                   0.646121                      8            
> |
>  |            18                   0.746053                      2            
> |
>  |            19                   0.746067                      8            
> |
>  |            20                   0.746081                      2            
> |
>  |            21                   0.791311                      4            
> |
>  |            22                   0.791317                      8            
> |
>  |            23                   0.791324                      2            
> |
>  |            24                   0.791324                      2            
> |
>  |            25                   0.791324                      2            
> |
>  |            26                   0.791330                      8            
> |
>  |            27                   0.791337                      4            
> |
>  |            28                   0.834119                      4            
> |
>  |            29                   0.834128                      8            
> |
>  |            30                   0.834128                      8            
> |
>  |            31                   0.834137                      4            
> |
>  |            32                   0.874832                      8            
> |
>  |            33                   0.874838                      4            
> |
>  |            34                   0.874844                      4            
> |
>  |            35                   0.874850                      8            
> |
>  |            36                   0.913730                      4            
> |
>  
> +----------------------------------------------------------------------------+
>  | The b-vectors are chosen automatically                                     
> |
>  Exiting.......
>  kmesh_get_bvector: Not enough bvectors found
> 
> OUTPUT (mesh_tol = 0.000000000001):
> 
> *---------------------------------- K-MESH ----------------------------------*
>  
> +----------------------------------------------------------------------------+
>  |                    Distance to Nearest-Neighbour Shells                    
> |
>  |                    ------------------------------------                    
> |
>  |          Shell             Distance (Ang^-1)          Multiplicity         
> |
>  |          -----             -----------------          ------------         
> |
>  |             1                   0.263775                      2            
> |
>  |             2                   0.263775                      2            
> |
>  |             3                   0.263775                      2            
> |
>  |             4                   0.373027                      2            
> |
>  |             5                   0.373034                      4            
> |
>  |             6                   0.373034                      4            
> |
>  |             7                   0.373040                      2            
> |
>  |             8                   0.456865                      4            
> |
>  |             9                   0.456876                      4            
> |
>  |            10                   0.527549                      2            
> |
>  |            11                   0.527549                      2            
> |
>  |            12                   0.527549                      2            
> |
>  |            13                   0.589809                      2            
> |
>  |            14                   0.589809                      2            
> |
>  |            15                   0.589818                      4            
> |
>  |            16                   0.589818                      4            
> |
>  |            17                   0.589818                      4            
> |
>  |            18                   0.589818                      4            
> |
>  |            19                   0.589826                      2            
> |
>  |            20                   0.589826                      2            
> |
>  |            21                   0.646105                      4            
> |
>  |            22                   0.646105                      4            
> |
>  |            23                   0.646109                      4            
> |
>  |            24                   0.646117                      4            
> |
>  |            25                   0.646121                      4            
> |
>  |            26                   0.646121                      4            
> |
>  |            27                   0.746053                      2            
> |
>  |            28                   0.746067                      4            
> |
>  |            29                   0.746067                      4            
> |
>  |            30                   0.746081                      2            
> |
>  |            31                   0.791311                      4            
> |
>  |            32                   0.791317                      4            
> |
>  |            33                   0.791317                      4            
> |
>  |            34                   0.791324                      2            
> |
>  |            35                   0.791324                      2            
> |
>  |            36                   0.791324                      2            
> |
>  
> +----------------------------------------------------------------------------+
>  | The b-vectors are chosen automatically                                     
> |
>  | Shell:  1 w_b    7.1862836      (Ang^2)                                    
> |
>  | Shell:  1 w_b    7.1862833      (Ang^2)                                    
> |
>  | Shell:  2 w_b    7.1862832      (Ang^2)                                    
> |
>  | Shell:  1 w_b    7.1862833      (Ang^2)                                    
> |
>  | Shell:  2 w_b    7.1862832      (Ang^2)                                    
> |
>  | Shell:  3 w_b    7.1862830      (Ang^2)                                    
> |
>  | Shell:  1 w_b    7.1860181      (Ang^2)                                    
> |
>  | Shell:  2 w_b    7.1860181      (Ang^2)                                    
> |
>  | Shell:  3 w_b    7.1862830      (Ang^2)                                    
> |
>  | Shell:  4 w_b    0.0002651      (Ang^2)                                    
> |
>  | The following shells are used:   1,  2,  3,  4                             
> |
>  
> +----------------------------------------------------------------------------+
>  |                        Shell   # Nearest-Neighbours                        
> |
>  |                        -----   --------------------                        
> |
>  |                          1               2                                 
> |
>  |                          2               2                                 
> |
>  |                          3               2                                 
> |
>  |                          4               2                                 
> |
>  
> +----------------------------------------------------------------------------+
>    0.069577  0.139149
>  Exiting.......
>  Non-symmetric k-point neighbours!
> _______________________________________________
> Wannier mailing list
> Wannier@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/wannier

_______________________________________________
Wannier mailing list
Wannier@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/wannier

Reply via email to