[Wannier] Trouble with kmesh/ bvectors
Jonathan Yates
jonathan.yates at materials.ox.ac.uk
Fri Aug 4 10:26:08 CEST 2023
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 <plbrown5 at 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!
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