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Failure in kmesh_get #436

Open jaemolihm opened 1 year ago

jaemolihm commented 1 year ago

The structure is strained cubic GaP.

num_wann  = 9
num_bands = 9

guiding_centres = .true.

num_iter  = 200
conv_window = 5
conv_tol = 1.0d-10

begin atoms_frac
 Ga  0.00   0.00   0.00
 P  -0.25  -0.25  -0.25
end atoms_frac

begin projections
Ga:d
Ga:sp3:z=0,0,1:x=0,1,0
end projections

iprint = 3

begin unit_cell_cart
Bohr
-5.149500000000000e0 5.149500000000000e-2 5.149500000000000e0
 0.000000000000000e0 5.200995000000000e0 5.149500000000000e0
-5.149500000000000e0 5.149500000000000e0 0.000000000000000e0
end unit_cell_cart

mp_grid =      2      2      2
begin kpoints
  0.000000000000  0.000000000000  0.000000000000
  0.000000000000  0.000000000000  0.500000000000
  0.000000000000  0.500000000000  0.000000000000
  0.000000000000  0.500000000000  0.500000000000
  0.500000000000  0.000000000000  0.000000000000
  0.500000000000  0.000000000000  0.500000000000
  0.500000000000  0.500000000000  0.000000000000
  0.500000000000  0.500000000000  0.500000000000
end kpoints

Error message:

[jmlim@headnode temp]$ wannier90.x -pp GaP
 kmesh_get: something wrong, found too many nearest neighbours
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

Output:


             +---------------------------------------------------+
             |                                                   |
             |                   WANNIER90                       |
             |                                                   |
             +---------------------------------------------------+
             |                                                   |
             |        Welcome to the Maximally-Localized         |
             |        Generalized Wannier Functions code         |
             |            http://www.wannier.org                 |
             |                                                   |
             |                                                   |
             |  Wannier90 Developer Group:                       |
             |    Giovanni Pizzi    (EPFL)                       |
             |    Valerio Vitale    (Cambridge)                  |
             |    David Vanderbilt  (Rutgers University)         |
             |    Nicola Marzari    (EPFL)                       |
             |    Ivo Souza         (Universidad del Pais Vasco) |
             |    Arash A. Mostofi  (Imperial College London)    |
             |    Jonathan R. Yates (University of Oxford)       |
             |                                                   |
             |  For the full list of Wannier90 3.x authors,      |
             |  please check the code documentation and the      |
             |  README on the GitHub page of the code            |
             |                                                   |
             |                                                   |
             |  Please cite                                      |
             |                                                   |
             |  [ref] "Wannier90 as a community code:            |
             |        new features and applications",            |
             |        G. Pizzi et al., J. Phys. Cond. Matt. 32,  |
             |        165902 (2020).                             |
             |        http://doi.org/10.1088/1361-648X/ab51ff    |
             |                                                   |
             |  in any publications arising from the use of      |
             |  this code. For the method please cite            |
             |                                                   |
             |  [ref] "Maximally Localized Generalised Wannier   |
             |         Functions for Composite Energy Bands"     |
             |         N. Marzari and D. Vanderbilt              |
             |         Phys. Rev. B 56 12847 (1997)              |
             |                                                   |
             |  [ref] "Maximally Localized Wannier Functions     |
             |         for Entangled Energy Bands"               |
             |         I. Souza, N. Marzari and D. Vanderbilt    |
             |         Phys. Rev. B 65 035109 (2001)             |
             |                                                   |
             |                                                   |
             | Copyright (c) 1996-2020                           |
             |        The Wannier90 Developer Group and          |
             |        individual contributors                    |
             |                                                   |
             |      Release: 3.1.0        5th March    2020      |
             |                                                   |
             | This program is free software; you can            |
             | redistribute it and/or modify it under the terms  |
             | of the GNU General Public License as published by |
             | the Free Software Foundation; either version 2 of |
             | the License, or (at your option) any later version|
             |                                                   |
             | This program is distributed in the hope that it   |
             | will be useful, but WITHOUT ANY WARRANTY; without |
             | even the implied warranty of MERCHANTABILITY or   |
             | FITNESS FOR A PARTICULAR PURPOSE. See the GNU     |
             | General Public License for more details.          |
             |                                                   |
             | You should have received a copy of the GNU General|
             | Public License along with this program; if not,   |
             | write to the Free Software Foundation, Inc.,      |
             | 675 Mass Ave, Cambridge, MA 02139, USA.           |
             |                                                   |
             +---------------------------------------------------+
             |    Execution started on 16Dec2022 at 14:22:55     |
             +---------------------------------------------------+

 ******************************************************************************
 * -> Using CODATA 2010 constant values                                       *
 *    (http://physics.nist.gov/cuu/Constants/index.html)                      *
 * -> Using Bohr value from CODATA                                            *
 ******************************************************************************

 Running in serial (with parallel executable)

                                    ------
                                    SYSTEM
                                    ------

                              Lattice Vectors (Ang)
                    a_1    -2.724998   0.027250   2.724998
                    a_2     0.000000   2.752248   2.724998
                    a_3    -2.724998   2.724998   0.000000

                   Unit Cell Volume:      40.46957  (Ang^3)

                        Reciprocal-Space Vectors (Ang^-1)
                    b_1    -1.152879  -1.152879   1.164408
                    b_2     1.152879   1.152879   1.141350
                    b_3    -1.152879   1.152879  -1.164408

 *----------------------------------------------------------------------------*
 |   Site       Fractional Coordinate          Cartesian Coordinate (Ang)     |
 +----------------------------------------------------------------------------+
 | Ga   1   0.00000   0.00000   0.00000   |    0.00000   0.00000   0.00000    |
 | P    1  -0.25000  -0.25000  -0.25000   |    1.36250  -1.37612  -1.36250    |
 *----------------------------------------------------------------------------*
                                -----------
                                PROJECTIONS
                                -----------

 +----------------------------------------------------------------------------+
 |     Frac. Coord.   l mr  r        z-axis               x-axis          Z/a |
 +----------------------------------------------------------------------------+
 |  0.00  0.00  0.00  2  1  1  0.000  0.000  1.000  1.000  0.000  0.000   1.0 |
 |  0.00  0.00  0.00  2  2  1  0.000  0.000  1.000  1.000  0.000  0.000   1.0 |
 |  0.00  0.00  0.00  2  3  1  0.000  0.000  1.000  1.000  0.000  0.000   1.0 |
 |  0.00  0.00  0.00  2  4  1  0.000  0.000  1.000  1.000  0.000  0.000   1.0 |
 |  0.00  0.00  0.00  2  5  1  0.000  0.000  1.000  1.000  0.000  0.000   1.0 |
 |  0.00  0.00  0.00 -3  1  1  0.000  0.000  1.000  0.000  1.000  0.000   1.0 |
 |  0.00  0.00  0.00 -3  2  1  0.000  0.000  1.000  0.000  1.000  0.000   1.0 |
 |  0.00  0.00  0.00 -3  3  1  0.000  0.000  1.000  0.000  1.000  0.000   1.0 |
 |  0.00  0.00  0.00 -3  4  1  0.000  0.000  1.000  0.000  1.000  0.000   1.0 |
 +----------------------------------------------------------------------------+

                                ------------
                                K-POINT GRID
                                ------------

             Grid size =  2 x  2 x  2      Total points =    8

 *----------------------------------------------------------------------------*
 | k-point      Fractional Coordinate        Cartesian Coordinate (Ang^-1)    |
 +----------------------------------------------------------------------------+
 |     1    0.00000   0.00000   0.00000   |    0.00000   0.00000   0.00000    |
 |     2    0.00000   0.00000   0.50000   |   -0.57644   0.57644  -0.58220    |
 |     3    0.00000   0.50000   0.00000   |    0.57644   0.57644   0.57068    |
 |     4    0.00000   0.50000   0.50000   |    0.00000   1.15288  -0.01153    |
 |     5    0.50000   0.00000   0.00000   |   -0.57644  -0.57644   0.58220    |
 |     6    0.50000   0.00000   0.50000   |   -1.15288   0.00000   0.00000    |
 |     7    0.50000   0.50000   0.00000   |    0.00000   0.00000   1.15288    |
 |     8    0.50000   0.50000   0.50000   |   -0.57644   0.57644   0.57068    |
 *----------------------------------------------------------------------------*

 *---------------------------------- MAIN ------------------------------------*
 |  Number of Wannier Functions               :                 9             |
 |  Number of Objective Wannier Functions     :                 9             |
 |  Number of input Bloch states              :                 9             |
 |  Output verbosity (1=low, 5=high)          :                 3             |
 |  Timing Level (1=low, 5=high)              :                 1             |
 |  Optimisation (0=memory, 3=speed)          :                 3             |
 |  Length Unit                               :               Ang             |
 |  Post-processing setup (write *.nnkp)      :                 T             |
 |  Using Gamma-only branch of algorithms     :                 F             |
 |  CP code post-processing                   :                 F             |
 |  Wavefunction (UNK) file-type              :       unformatted             |
 |  Wavefunction spin channel                 :                up             |
 *----------------------------------------------------------------------------*
 *------------------------------- WANNIERISE ---------------------------------*
 |  Total number of iterations                :               200             |
 |  Number of CG steps before reset           :                 5             |
 |  Trial step length for line search         :             2.000             |
 |  Convergence tolerence                     :         0.100E-09             |
 |  Convergence window                        :                 5             |
 |  Iterations between writing output         :                 1             |
 |  Iterations between backing up to disk     :               100             |
 |  Write r^2_nm to file                      :                 F             |
 |  Write xyz WF centres to file              :                 F             |
 |  Write on-site energies <0n|H|0n> to file  :                 F             |
 |  Use guiding centre to control phases      :                 T             |
 |  Use phases for initial projections        :                 F             |
 |  Iterations before starting guiding centres:                 0             |
 |  Iterations between using guiding centres  :                 1             |
 |  Perform selective localization            :                 F             |
 |  Use constrains in selective localization  :                 F             |
 |  Value of the Lagrange multiplier          :         0.100E+01             |
 *----------------------------------------------------------------------------*
 *------------------------------- DISENTANGLE --------------------------------*
 |  Using band disentanglement                :                 F             |
 |  Total number of iterations                :               200             |
 |  Mixing ratio                              :             0.500             |
 |  Convergence tolerence                     :         1.000E-10             |
 |  Convergence window                        :                 3             |
 *----------------------------------------------------------------------------*
 *-------------------------------- PLOTTING ----------------------------------*
 |  Plotting Wannier functions                :                 F             |
 |   Size of supercell for plotting           :     2x    2x    2             |
 |   Plotting mode (molecule or crystal)      :           crystal             |
 |   Plotting format                          :          xcrysden             |
 |   Plot radius                              :             3.500             |
 |   Plot scale                               :             1.000             |
 *----------------------------------------------------------------------------*
 |  Plotting Fermi surface                    :                 F             |
 |   Number of plotting points (along b_1)    :                50             |
 |   Plotting format                          :          xcrysden             |
 *----------------------------------------------------------------------------*
 |  Plotting interpolated bandstructure       :                 F             |
 |   Number of K-path sections                :                 0             |
 |   Divisions along first K-path section     :               100             |
 |   Output format                            :           gnuplot             |
 |   Output mode                              :               s-k             |
 *----------------------------------------------------------------------------*
 |   K-space path sections:                                                   |
 |     None defined                                                           |
 *----------------------------------------------------------------------------*
 |  Plotting Hamiltonian in WF basis          :                 F             |
 *----------------------------------------------------------------------------*
 |  Writing data for Van der Waals post-proc  :                 F             |
 *----------------------------------------------------------------------------*
 *------------------------------- TRANSPORT ----------------------------------*
 |  Transport mode                            :              bulk             |
 |   Hamiltonian from external files          :                 F             |
 |   System extended in                       :              none             |
 |   Centre of the unit cell to which WF are translated (fract. coords):      |
 |                                       0.000000,    0.000000,    0.000000   |
 |  Fermi energy (eV)                         :             0.000             |
 *----------------------------------------------------------------------------*
 Time to read parameters        0.008 (sec)

 *---------------------------------- K-MESH ----------------------------------*
 +----------------------------------------------------------------------------+
 |                    Distance to Nearest-Neighbour Shells                    |
 |                    ------------------------------------                    |
 |          Shell             Distance (Ang^-1)          Multiplicity         |
 |          -----             -----------------          ------------         |
 |             1                   0.995105                      4            |
 |             2                   1.001762                      4            |
 |             3                   1.152879                      4            |
 |             4                   1.152937                      2            |
 |             5                   1.622285                      2            |
 |             6                   1.630417                      4            |
 |             7                   1.630458                      4            |
 |             8                   1.638589                      2            |
 |             9                   1.906621                      4            |
 |            10                   1.906691                      4            |
 |            11                   1.910103                      4            |
 |            12                   1.913579                      4            |
 |            13                   1.917049                      4            |
 |            14                   1.917118                      4            |
 |            15                   1.990211                      4            |
 |            16                   2.003523                      4            |
 |            17                   2.305758                      4            |
 |            18                   2.305873                      2            |
 |            19                   2.500771                      4            |
 |            20                   2.508677                      4            |
 |            21                   2.508730                      4            |
 |            22                   2.516612                      4            |
 |            23                   2.516665                      4            |
 |            24                   2.524574                      4            |
 |            25                   2.567609                      2            |
 |            26                   2.567687                      2            |
 |            27                   2.577916                      8            |
 |            28                   2.577941                      4            |
 |            29                   2.578019                      4            |
 |            30                   2.588232                      2            |
 |            31                   2.588309                      2            |
 |            32                   2.814560                      4            |
 |            33                   2.814630                      4            |
 |            34                   2.819278                      4            |
 |            35                   2.828691                      4            |
 |            36                   2.833386                      4            |
 +----------------------------------------------------------------------------+
 | The b-vectors are chosen automatically                                     |
 | Shell:  1 Multiplicity:  4                                                 |
 | b-vector 1 :        0.576439    0.576439    0.570675      (Ang^-1)         |
 | b-vector 2 :       -0.576439    0.576439    0.570675      (Ang^-1)         |
 | b-vector 3 :       -0.576439   -0.576439   -0.570675      (Ang^-1)         |
 | b-vector 4 :        0.576439   -0.576439   -0.570675      (Ang^-1)         |
 | Shell:  1 w_b    0.5689715      (Ang^2)                                    |
 | B1 condition is not satisfied: Adding another shell                        |
 | Shell:  2 Multiplicity:  4                                                 |
 | b-vector 1 :       -0.576439    0.576439   -0.582204      (Ang^-1)         |
 | b-vector 2 :       -0.576439   -0.576439    0.582204      (Ang^-1)         |
 | b-vector 3 :        0.576439   -0.576439    0.582204      (Ang^-1)         |
 | b-vector 4 :        0.576439    0.576439   -0.582204      (Ang^-1)         |
 | Shell:  1 w_b    0.3799600      (Ang^2)                                    |
 | Shell:  2 w_b    0.3724371      (Ang^2)                                    |
 | B1 condition is not satisfied: Adding another shell                        |
 | Shell:  3 Multiplicity:  4                                                 |
 | b-vector 1 :       -1.152879    0.000000    0.000000      (Ang^-1)         |
 | b-vector 2 :        0.000000    0.000000    1.152879      (Ang^-1)         |
 | b-vector 3 :        1.152879    0.000000    0.000000      (Ang^-1)         |
 | b-vector 4 :        0.000000    0.000000   -1.152879      (Ang^-1)         |
 | Shell:  1 w_b    0.3799475      (Ang^2)                                    |
 | Shell:  2 w_b    0.3724245      (Ang^2)                                    |
 | Shell:  3 w_b    0.0000188      (Ang^2)                                    |
 | B1 condition is not satisfied: Adding another shell                        |
 | Shell:  4 Multiplicity:  2                                                 |
 | b-vector 1 :        0.000000    1.152879   -0.011529      (Ang^-1)         |
 | b-vector 2 :        0.000000   -1.152879    0.011529      (Ang^-1)         |
 | SVD found small singular value, Rejecting this shell and trying the next   |
 | Shell:  5 Multiplicity:  2                                                 |
 | b-vector 1 :        0.000000    1.152879    1.141350      (Ang^-1)         |
 | b-vector 2 :        0.000000   -1.152879   -1.141350      (Ang^-1)         |
 | Shell:  1 w_b    0.3798726      (Ang^2)                                    |
 | Shell:  2 w_b    0.3724242      (Ang^2)                                    |
 | Shell:  3 w_b    0.0000376      (Ang^2)                                    |
 | Shell:  4 w_b    0.0000376      (Ang^2)                                    |
 | The following shells are used:   1,  2,  3,  5                             |
 **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 : (      0.576439    0.576439    0.570675  )      0.995105  |
 | b-vector     2 : (     -0.576439    0.576439    0.570675  )      0.995105  |
 | b-vector     3 : (     -0.576439   -0.576439   -0.570675  )      0.995105  |
 | b-vector     4 : (      0.576439   -0.576439   -0.570675  )      0.995105  |
 | b-vector     5 : (     -0.576439    0.576439   -0.582204  )      1.001762  |
 | b-vector     6 : (     -0.576439   -0.576439    0.582204  )      1.001762  |
 | b-vector     7 : (      0.576439   -0.576439    0.582204  )      1.001762  |
 | b-vector     8 : (      0.576439    0.576439   -0.582204  )      1.001762  |
 | b-vector     9 : (     -1.152879    0.000000    0.000000  )      1.152879  |
 | b-vector    10 : (      0.000000    0.000000    1.152879  )      1.152879  |
 | b-vector    11 : (      1.152879    0.000000    0.000000  )      1.152879  |
 | b-vector    12 : (      0.000000    0.000000   -1.152879  )      1.152879  |
 | b-vector    13 : (      0.000000    1.152879   -0.011529  )      1.152937  |
 | b-vector    14 : (      0.000000   -1.152879    0.011529  )      1.152937  |
 | b-vector    15 : (      0.000000    1.152879    1.141350  )      1.622285  |
 | b-vector    16 : (      0.000000   -1.152879   -1.141350  )      1.622285  |
 | b-vector    17 : (     -1.152879    0.000000   -1.152879  )      1.630417  |
 | b-vector    18 : (      1.152879    0.000000   -1.152879  )      1.630417  |
 | b-vector    19 : (     -1.152879    0.000000    1.152879  )      1.630417  |
 | b-vector    20 : (      1.152879    0.000000    1.152879  )      1.630417  |
 | b-vector    21 : (     -1.152879   -1.152879    0.011529  )      1.630458  |
 | b-vector    22 : (      1.152879   -1.152879    0.011529  )      1.630458  |
 | b-vector    23 : (     -1.152879    1.152879   -0.011529  )      1.630458  |
 | b-vector    24 : (      1.152879    1.152879   -0.011529  )      1.630458  |
 | b-vector    25 : (      0.000000   -1.152879    1.164408  )      1.638589  |
 | b-vector    26 : (      0.000000    1.152879   -1.164408  )      1.638589  |
 | b-vector    27 : (      0.576439    0.576439    1.723554  )      1.906621  |
 | b-vector    28 : (      0.576439   -0.576439   -1.723554  )      1.906621  |
 | b-vector    29 : (     -0.576439    0.576439    1.723554  )      1.906621  |
 | b-vector    30 : (     -0.576439   -0.576439   -1.723554  )      1.906621  |
 | b-vector    31 : (      0.576439    1.729318    0.559146  )      1.906691  |
 | b-vector    32 : (      0.576439   -1.729318   -0.559146  )      1.906691  |
 | b-vector    33 : (     -0.576439    1.729318    0.559146  )      1.906691  |
 | b-vector    34 : (     -0.576439   -1.729318   -0.559146  )      1.906691  |
 | b-vector    35 : (     -1.729318   -0.576439   -0.570675  )      1.910103  |
 | b-vector    36 : (      1.729318   -0.576439   -0.570675  )      1.910103  |
 | b-vector    37 : (     -1.729318    0.576439    0.570675  )      1.910103  |
 | b-vector    38 : (      1.729318    0.576439    0.570675  )      1.910103  |
 | b-vector    39 : (     -1.729318   -0.576439    0.582204  )      1.913579  |
 | b-vector    40 : (     -1.729318    0.576439   -0.582204  )      1.913579  |
 | b-vector    41 : (      1.729318    0.576439   -0.582204  )      1.913579  |
 | b-vector    42 : (      1.729318   -0.576439    0.582204  )      1.913579  |
 | b-vector    43 : (     -0.576439   -0.576439    1.735083  )      1.917049  |
 | b-vector    44 : (      0.576439   -0.576439    1.735083  )      1.917049  |
 | b-vector    45 : (      0.576439    0.576439   -1.735083  )      1.917049  |
 | b-vector    46 : (     -0.576439    0.576439   -1.735083  )      1.917049  |
 | b-vector    47 : (     -0.576439    1.729318   -0.593733  )      1.917118  |
 | b-vector    48 : (      0.576439    1.729318   -0.593733  )      1.917118  |
 | b-vector    49 : (      0.576439   -1.729318    0.593733  )      1.917118  |
 | b-vector    50 : (     -0.576439   -1.729318    0.593733  )      1.917118  |
 | b-vector    51 : (     -1.152879    1.152879    1.141350  )      1.990211  |
 | b-vector    52 : (      1.152879    1.152879    1.141350  )      1.990211  |
 | b-vector    53 : (     -1.152879   -1.152879   -1.141350  )      1.990211  |
 | b-vector    54 : (      1.152879   -1.152879   -1.141350  )      1.990211  |
 | b-vector    55 : (     -1.152879   -1.152879    1.164408  )      2.003523  |
 | b-vector    56 : (     -1.152879    1.152879   -1.164408  )      2.003523  |
 | b-vector    57 : (      1.152879   -1.152879    1.164408  )      2.003523  |
 | b-vector    58 : (      1.152879    1.152879   -1.164408  )      2.003523  |
 | b-vector    59 : (      0.000000    0.000000    2.305758  )      2.305758  |
 | b-vector    60 : (     -2.305758    0.000000    0.000000  )      2.305758  |
 | b-vector    61 : (      2.305758    0.000000    0.000000  )      2.305758  |
 | b-vector    62 : (      0.000000    0.000000   -2.305758  )      2.305758  |
 | b-vector    63 : (      0.000000    2.305758   -0.023058  )      2.305873  |
 | b-vector    64 : (      0.000000   -2.305758    0.023058  )      2.305873  |
 | b-vector    65 : (     -0.576439    1.729318    1.712025  )      2.500771  |
 | b-vector    66 : (      0.576439    1.729318    1.712025  )      2.500771  |
 | b-vector    67 : (      0.576439   -1.729318   -1.712025  )      2.500771  |
 | b-vector    68 : (     -0.576439   -1.729318   -1.712025  )      2.500771  |
 | b-vector    69 : (     -1.729318    0.576439    1.723554  )      2.508677  |
 | b-vector    70 : (     -1.729318   -0.576439   -1.723554  )      2.508677  |
 | b-vector    71 : (      1.729318    0.576439    1.723554  )      2.508677  |
 | b-vector    72 : (      1.729318   -0.576439   -1.723554  )      2.508677  |
 | b-vector    73 : (     -1.729318    1.729318    0.559146  )      2.508730  |
 | b-vector    74 : (     -1.729318   -1.729318   -0.559146  )      2.508730  |
 | b-vector    75 : (      1.729318    1.729318    0.559146  )      2.508730  |
 | b-vector    76 : (      1.729318   -1.729318   -0.559146  )      2.508730  |
 | b-vector    77 : (     -1.729318   -0.576439    1.735083  )      2.516612  |
 | b-vector    78 : (      1.729318   -0.576439    1.735083  )      2.516612  |
 | b-vector    79 : (     -1.729318    0.576439   -1.735083  )      2.516612  |
 | b-vector    80 : (      1.729318    0.576439   -1.735083  )      2.516612  |
 | b-vector    81 : (     -1.729318    1.729318   -0.593733  )      2.516665  |
 | b-vector    82 : (      1.729318    1.729318   -0.593733  )      2.516665  |
 | b-vector    83 : (     -1.729318   -1.729318    0.593733  )      2.516665  |
 | b-vector    84 : (      1.729318   -1.729318    0.593733  )      2.516665  |
 | b-vector    85 : (      0.576439   -1.729318    1.746611  )      2.524574  |
 | b-vector    86 : (      0.576439    1.729318   -1.746611  )      2.524574  |
 | b-vector    87 : (     -0.576439   -1.729318    1.746611  )      2.524574  |
 | b-vector    88 : (     -0.576439    1.729318   -1.746611  )      2.524574  |
 | b-vector    89 : (      0.000000    1.152879    2.294229  )      2.567609  |
 | b-vector    90 : (      0.000000   -1.152879   -2.294229  )      2.567609  |
 | b-vector    91 : (      0.000000    2.305758    1.129821  )      2.567687  |
 | b-vector    92 : (      0.000000   -2.305758   -1.129821  )      2.567687  |
 | b-vector    93 : (     -1.152879    0.000000    2.305758  )      2.577916  |
 | b-vector    94 : (     -2.305758    0.000000    1.152879  )      2.577916  |
 | b-vector    95 : (      2.305758    0.000000    1.152879  )      2.577916  |
 | b-vector    96 : (     -1.152879    0.000000   -2.305758  )      2.577916  |
 | b-vector    97 : (      1.152879    0.000000    2.305758  )      2.577916  |
 | b-vector    98 : (     -2.305758    0.000000   -1.152879  )      2.577916  |
 | b-vector    99 : (      1.152879    0.000000   -2.305758  )      2.577916  |
 | b-vector   100 : (      2.305758    0.000000   -1.152879  )      2.577916  |
 | b-vector   101 : (     -2.305758    1.152879   -0.011529  )      2.577941  |
 | b-vector   102 : (      2.305758    1.152879   -0.011529  )      2.577941  |
 | b-vector   103 : (     -2.305758   -1.152879    0.011529  )      2.577941  |
 | b-vector   104 : (      2.305758   -1.152879    0.011529  )      2.577941  |
 | b-vector   105 : (     -1.152879    2.305758   -0.023058  )      2.578019  |
 | b-vector   106 : (     -1.152879   -2.305758    0.023058  )      2.578019  |
 | b-vector   107 : (      1.152879    2.305758   -0.023058  )      2.578019  |
 | b-vector   108 : (      1.152879   -2.305758    0.023058  )      2.578019  |
 | b-vector   109 : (      0.000000    1.152879   -2.317287  )      2.588232  |
 | b-vector   110 : (      0.000000   -1.152879    2.317287  )      2.588232  |
 | b-vector   111 : (      0.000000   -2.305758    1.175936  )      2.588309  |
 | b-vector   112 : (      0.000000    2.305758   -1.175936  )      2.588309  |
 | b-vector   113 : (     -1.152879    1.152879    2.294229  )      2.814560  |
 | b-vector   114 : (      1.152879    1.152879    2.294229  )      2.814560  |
 | b-vector   115 : (     -1.152879   -1.152879   -2.294229  )      2.814560  |
 | b-vector   116 : (      1.152879   -1.152879   -2.294229  )      2.814560  |
 | b-vector   117 : (     -1.152879    2.305758    1.129821  )      2.814630  |
 | b-vector   118 : (      1.152879    2.305758    1.129821  )      2.814630  |
 | b-vector   119 : (     -1.152879   -2.305758   -1.129821  )      2.814630  |
 | b-vector   120 : (      1.152879   -2.305758   -1.129821  )      2.814630  |
 | b-vector   121 : (     -2.305758    1.152879    1.141350  )      2.819278  |
 | b-vector   122 : (     -2.305758   -1.152879   -1.141350  )      2.819278  |
 | b-vector   123 : (      2.305758    1.152879    1.141350  )      2.819278  |
 | b-vector   124 : (      2.305758   -1.152879   -1.141350  )      2.819278  |
 | b-vector   125 : (     -2.305758   -1.152879    1.164408  )      2.828691  |
 | b-vector   126 : (     -2.305758    1.152879   -1.164408  )      2.828691  |
 | b-vector   127 : (      2.305758   -1.152879    1.164408  )      2.828691  |
 | b-vector   128 : (      2.305758    1.152879   -1.164408  )      2.828691  |
 | b-vector   129 : (     -1.152879   -1.152879    2.317287  )      2.833386  |
 | b-vector   130 : (      1.152879   -1.152879    2.317287  )      2.833386  |
 | b-vector   131 : (     -1.152879    1.152879   -2.317287  )      2.833386  |
 | b-vector   132 : (      1.152879    1.152879   -2.317287  )      2.833386  |

 Exiting.......
 kmesh_get: something wrong, found too many nearest neighbours
jryates commented 9 months ago

This one was bit tricky.

I can make it work by choosing the b vectors automatically with 'devel_flag=kmesh_degen' a file '*.kshell with

1 2 3 4 5 6 7 8 9 11 13 14

This is nothing to do with tolerances (I can make the strain very large and the issue persists).

Note this works in v3.1 and earlier - we have disabled developers_flag in the library version, so need to find a way to activate this.