[Wannier] Trouble with kmesh/ bvectors
Payden Brown
plbrown5 at asu.edu
Fri Aug 4 00:01:26 CEST 2023
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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