+---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Wannier90 v2.x Authors: | | Arash A. Mostofi (Imperial College London) | | Giovanni Pizzi (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | Jonathan R. Yates (University of Oxford) | | | | Wannier90 Contributors: | | Young-Su Lee (KIST, S. Korea) | | Matthew Shelley (Imperial College London) | | Nicolas Poilvert (Penn State University) | | Raffaello Bianco (Paris 6 and CNRS) | | Gabriele Sclauzero (ETH Zurich) | | David Strubbe (MIT, USA) | | Rei Sakuma (Lund University, Sweden) | | Yusuke Nomura (U. Tokyo, Japan) | | Takashi Koretsune (Riken, Japan) | | Yoshiro Nohara (ASMS Co. Ltd., Japan) | | Ryotaro Arita (Riken, Japan) | | Lorenzo Paulatto (UPMC Paris) | | Florian Thole (ETH Zurich) | | Pablo Garcia Fernandez (Unican, Spain) | | Dominik Gresch (ETH Zurich) | | Samuel Ponce (University of Oxford) | | Marco Gibertini (EPFL) | | Christian Stieger (ETHZ, CH) | | Stepan Tsirkin (Universidad del Pais Vasco) | | | | Wannier77 Authors: | | Nicola Marzari (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | David Vanderbilt (Rutgers University) | | | | Please cite | | | | [ref] "An updated version of Wannier90: | | A Tool for Obtaining Maximally Localised | | Wannier Functions", A. A. Mostofi, | | J. R. Yates, G. Pizzi, Y. S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari, | | Comput. Phys. Commun. 185, 2309 (2014) | | http://dx.doi.org/10.1016/j.cpc.2014.05.003| | | | 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) 1996-2017 | | Arash A. Mostofi, Jonathan R. Yates, | | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | | David Vanderbilt and Nicola Marzari | | | | Release: 2.1.0 13th January 2017 | | | | 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 6Feb2018 at 17:15:20 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 2.130420 -1.230000 0.000000 a_2 0.000000 2.460000 0.000000 a_3 0.000000 0.000000 23.400000 Unit Cell Volume: 122.63550 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 2.949271 0.000000 0.000000 b_2 1.474635 2.554140 -0.000000 b_3 -0.000000 0.000000 0.268512 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | C 1 0.00000 0.00000 0.42735 | 0.00000 0.00000 10.00000 | | C 1 0.00000 0.00000 0.57265 | 0.00000 0.00000 13.40000 | | C 1 0.33333 0.66667 0.42735 | 0.71014 1.23000 10.00000 | | C 1 -0.33333 -0.66667 0.57265 | -0.71014 -1.23000 13.40000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 10 x 10 x 2 Total points = 200 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 32 | | Number of input Bloch states : 32 | | Output verbosity (1=low, 5=high) : 1 | | 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 | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 100 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : -1 | | Iterations between writing output : 10 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : T | | 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 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting interpolated bandstructure : T | | Number of K-path sections : 3 | | Divisions along first K-path section : 100 | | Output format : gnuplot | | Output mode : s-k | *----------------------------------------------------------------------------* | K-space path sections: | | From: G 0.000 0.000 0.000 To: M 0.500 0.000 0.000 | | From: M 0.500 0.000 0.000 To: K 0.333 0.333 0.000 | | From: K 0.333 0.333 0.000 To: G 0.000 0.000 0.000 | *----------------------------------------------------------------------------* | Plotting Hamiltonian in WF basis : T | *----------------------------------------------------------------------------* Time to read parameters 0.007 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.134256 2 | | 2 0.268512 2 | | 3 0.294927 6 | | 4 0.324047 12 | | 5 0.398849 12 | | 6 0.402768 2 | | 7 0.499203 12 | | 8 0.510829 6 | | 9 0.528177 12 | | 10 0.537024 2 | | 11 0.577100 12 | | 12 0.589854 6 | | 13 0.604940 12 | | 14 0.612680 12 | | 15 0.648094 12 | | 16 0.650514 12 | | 17 0.671280 2 | | 18 0.714248 12 | | 19 0.733212 12 | | 20 0.741175 12 | | 21 0.780303 12 | | 22 0.791769 24 | | 23 0.797698 12 | | 24 0.805537 2 | | 25 0.825210 24 | | 26 0.843542 12 | | 27 0.857829 12 | | 28 0.878120 24 | | 29 0.884780 6 | | 30 0.893613 12 | | 31 0.894908 12 | | 32 0.924627 12 | | 33 0.939793 2 | | 34 0.947243 24 | | 35 0.953853 12 | | 36 0.972141 12 | | 37 0.984983 12 | | 38 0.998407 12 | | 39 1.021657 6 | | 40 1.029316 24 | | 41 1.030441 12 | | 42 1.035003 12 | | 43 1.056353 12 | | 44 1.063374 12 | | 45 1.069652 12 | | 46 1.071816 24 | | 47 1.074049 2 | | 48 1.096751 24 | | 49 1.098183 12 | | 50 1.109566 12 | | 51 1.110610 12 | | 52 1.113805 12 | | 53 1.121500 24 | | 54 1.137096 24 | | 55 1.154200 12 | | 56 1.179707 4 | | 57 1.179708 2 | | 58 1.187322 8 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | SVD found small singular value, Rejecting this shell and trying the next | | The following shells are used: 1, 3, 58 | **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 0.134256 ) 0.134256 | | b-vector 2 : ( 0.000000 0.000000 -0.134256 ) 0.134256 | | b-vector 3 : ( 0.000000 0.000000 0.268512 ) 0.268512 | | b-vector 4 : ( 0.000000 0.000000 -0.268512 ) 0.268512 | | b-vector 5 : ( 0.147464 0.255414 0.000000 ) 0.294927 | | b-vector 6 : ( 0.294927 0.000000 0.000000 ) 0.294927 | | b-vector 7 : ( -0.147464 -0.255414 0.000000 ) 0.294927 | | b-vector 8 : ( 0.147464 -0.255414 0.000000 ) 0.294927 | | b-vector 9 : ( -0.294927 0.000000 0.000000 ) 0.294927 | | b-vector 10 : ( -0.147464 0.255414 0.000000 ) 0.294927 | | b-vector 11 : ( 0.147464 0.255414 0.134256 ) 0.324047 | | b-vector 12 : ( 0.294927 0.000000 0.134256 ) 0.324047 | | b-vector 13 : ( 0.147464 0.255414 -0.134256 ) 0.324047 | | b-vector 14 : ( 0.294927 0.000000 -0.134256 ) 0.324047 | | b-vector 15 : ( -0.147464 -0.255414 0.134256 ) 0.324047 | | b-vector 16 : ( 0.147464 -0.255414 0.134256 ) 0.324047 | | b-vector 17 : ( -0.294927 0.000000 0.134256 ) 0.324047 | | b-vector 18 : ( -0.147464 0.255414 0.134256 ) 0.324047 | | b-vector 19 : ( -0.147464 -0.255414 -0.134256 ) 0.324047 | | b-vector 20 : ( 0.147464 -0.255414 -0.134256 ) 0.324047 | | b-vector 21 : ( -0.294927 0.000000 -0.134256 ) 0.324047 | | b-vector 22 : ( -0.147464 0.255414 -0.134256 ) 0.324047 | | b-vector 23 : ( 0.147464 0.255414 0.268512 ) 0.398849 | | b-vector 24 : ( 0.294927 0.000000 0.268512 ) 0.398849 | | b-vector 25 : ( 0.147464 0.255414 -0.268512 ) 0.398849 | | b-vector 26 : ( 0.294927 0.000000 -0.268512 ) 0.398849 | | b-vector 27 : ( -0.147464 -0.255414 0.268512 ) 0.398849 | | b-vector 28 : ( 0.147464 -0.255414 0.268512 ) 0.398849 | | b-vector 29 : ( -0.147464 -0.255414 -0.268512 ) 0.398849 | | b-vector 30 : ( 0.147464 -0.255414 -0.268512 ) 0.398849 | | b-vector 31 : ( -0.294927 0.000000 0.268512 ) 0.398849 | | b-vector 32 : ( -0.147464 0.255414 0.268512 ) 0.398849 | | b-vector 33 : ( -0.294927 0.000000 -0.268512 ) 0.398849 | | b-vector 34 : ( -0.147464 0.255414 -0.268512 ) 0.398849 | | b-vector 35 : ( 0.000000 0.000000 0.402768 ) 0.402768 | | b-vector 36 : ( 0.000000 0.000000 -0.402768 ) 0.402768 | | b-vector 37 : ( 0.147464 0.255414 0.402768 ) 0.499203 | | b-vector 38 : ( 0.294927 0.000000 0.402768 ) 0.499203 | | b-vector 39 : ( 0.147464 0.255414 -0.402768 ) 0.499203 | | b-vector 40 : ( 0.294927 0.000000 -0.402768 ) 0.499203 | | b-vector 41 : ( -0.147464 -0.255414 0.402768 ) 0.499203 | | b-vector 42 : ( 0.147464 -0.255414 0.402768 ) 0.499203 | | b-vector 43 : ( -0.294927 0.000000 0.402768 ) 0.499203 | | b-vector 44 : ( -0.147464 0.255414 0.402768 ) 0.499203 | | b-vector 45 : ( -0.147464 -0.255414 -0.402768 ) 0.499203 | | b-vector 46 : ( 0.147464 -0.255414 -0.402768 ) 0.499203 | | b-vector 47 : ( -0.294927 0.000000 -0.402768 ) 0.499203 | | b-vector 48 : ( -0.147464 0.255414 -0.402768 ) 0.499203 | | b-vector 49 : ( 0.442391 0.255414 0.000000 ) 0.510829 | | b-vector 50 : ( 0.000000 -0.510828 0.000000 ) 0.510829 | | b-vector 51 : ( 0.442391 -0.255414 0.000000 ) 0.510829 | | b-vector 52 : ( -0.442391 0.255414 0.000000 ) 0.510829 | | b-vector 53 : ( 0.000000 0.510828 0.000000 ) 0.510829 | | b-vector 54 : ( -0.442391 -0.255414 0.000000 ) 0.510829 | | b-vector 55 : ( 0.442391 0.255414 0.134256 ) 0.528177 | | b-vector 56 : ( 0.442391 0.255414 -0.134256 ) 0.528177 | | b-vector 57 : ( 0.000000 -0.510828 0.134256 ) 0.528177 | | b-vector 58 : ( 0.442391 -0.255414 0.134256 ) 0.528177 | | b-vector 59 : ( -0.442391 0.255414 0.134256 ) 0.528177 | | b-vector 60 : ( 0.000000 0.510828 0.134256 ) 0.528177 | | b-vector 61 : ( 0.000000 -0.510828 -0.134256 ) 0.528177 | | b-vector 62 : ( 0.442391 -0.255414 -0.134256 ) 0.528177 | | b-vector 63 : ( -0.442391 0.255414 -0.134256 ) 0.528177 | | b-vector 64 : ( 0.000000 0.510828 -0.134256 ) 0.528177 | | b-vector 65 : ( -0.442391 -0.255414 0.134256 ) 0.528177 | | b-vector 66 : ( -0.442391 -0.255414 -0.134256 ) 0.528177 | | b-vector 67 : ( 0.000000 0.000000 0.537024 ) 0.537024 | | b-vector 68 : ( 0.000000 0.000000 -0.537024 ) 0.537024 | | b-vector 69 : ( 0.442391 0.255414 0.268512 ) 0.577100 | | b-vector 70 : ( 0.442391 0.255414 -0.268512 ) 0.577100 | | b-vector 71 : ( 0.000000 -0.510828 0.268512 ) 0.577100 | | b-vector 72 : ( 0.442391 -0.255414 0.268512 ) 0.577100 | | b-vector 73 : ( 0.000000 -0.510828 -0.268512 ) 0.577100 | | b-vector 74 : ( 0.442391 -0.255414 -0.268512 ) 0.577100 | | b-vector 75 : ( -0.442391 0.255414 0.268512 ) 0.577100 | | b-vector 76 : ( 0.000000 0.510828 0.268512 ) 0.577100 | | b-vector 77 : ( -0.442391 0.255414 -0.268512 ) 0.577100 | | b-vector 78 : ( 0.000000 0.510828 -0.268512 ) 0.577100 | | b-vector 79 : ( -0.442391 -0.255414 0.268512 ) 0.577100 | | b-vector 80 : ( -0.442391 -0.255414 -0.268512 ) 0.577100 | | b-vector 81 : ( 0.294927 0.510828 0.000000 ) 0.589854 | | b-vector 82 : ( 0.589854 0.000000 0.000000 ) 0.589854 | | b-vector 83 : ( -0.294927 -0.510828 0.000000 ) 0.589854 | | b-vector 84 : ( 0.294927 -0.510828 0.000000 ) 0.589854 | | b-vector 85 : ( -0.589854 0.000000 0.000000 ) 0.589854 | | b-vector 86 : ( -0.294927 0.510828 0.000000 ) 0.589854 | | b-vector 87 : ( 0.294927 0.510828 0.134256 ) 0.604940 | | b-vector 88 : ( 0.589854 0.000000 0.134256 ) 0.604940 | | b-vector 89 : ( 0.294927 0.510828 -0.134256 ) 0.604940 | | b-vector 90 : ( 0.589854 0.000000 -0.134256 ) 0.604940 | | b-vector 91 : ( -0.294927 -0.510828 0.134256 ) 0.604940 | | b-vector 92 : ( 0.294927 -0.510828 0.134256 ) 0.604940 | | b-vector 93 : ( -0.589854 0.000000 0.134256 ) 0.604940 | | b-vector 94 : ( -0.294927 0.510828 0.134256 ) 0.604940 | | b-vector 95 : ( -0.294927 -0.510828 -0.134256 ) 0.604940 | | b-vector 96 : ( 0.294927 -0.510828 -0.134256 ) 0.604940 | | b-vector 97 : ( -0.589854 0.000000 -0.134256 ) 0.604940 | | b-vector 98 : ( -0.294927 0.510828 -0.134256 ) 0.604940 | | b-vector 99 : ( 0.147464 0.255414 0.537024 ) 0.612680 | | b-vector 100 : ( 0.294927 0.000000 0.537024 ) 0.612680 | | b-vector 101 : ( 0.147464 0.255414 -0.537024 ) 0.612680 | | b-vector 102 : ( 0.294927 0.000000 -0.537024 ) 0.612680 | | b-vector 103 : ( -0.147464 -0.255414 0.537024 ) 0.612680 | | b-vector 104 : ( 0.147464 -0.255414 0.537024 ) 0.612680 | | b-vector 105 : ( -0.147464 -0.255414 -0.537024 ) 0.612680 | | b-vector 106 : ( 0.147464 -0.255414 -0.537024 ) 0.612680 | | b-vector 107 : ( -0.294927 0.000000 0.537024 ) 0.612680 | | b-vector 108 : ( -0.147464 0.255414 0.537024 ) 0.612680 | | b-vector 109 : ( -0.294927 0.000000 -0.537024 ) 0.612680 | | b-vector 110 : ( -0.147464 0.255414 -0.537024 ) 0.612680 | | b-vector 111 : ( 0.294927 0.510828 0.268512 ) 0.648094 | | b-vector 112 : ( 0.589854 0.000000 0.268512 ) 0.648094 | | b-vector 113 : ( 0.294927 0.510828 -0.268512 ) 0.648094 | | b-vector 114 : ( 0.589854 0.000000 -0.268512 ) 0.648094 | | b-vector 115 : ( -0.294927 -0.510828 0.268512 ) 0.648094 | | b-vector 116 : ( 0.294927 -0.510828 0.268512 ) 0.648094 | | b-vector 117 : ( -0.294927 -0.510828 -0.268512 ) 0.648094 | | b-vector 118 : ( 0.294927 -0.510828 -0.268512 ) 0.648094 | | b-vector 119 : ( -0.589854 0.000000 0.268512 ) 0.648094 | | b-vector 120 : ( -0.294927 0.510828 0.268512 ) 0.648094 | | b-vector 121 : ( -0.589854 0.000000 -0.268512 ) 0.648094 | | b-vector 122 : ( -0.294927 0.510828 -0.268512 ) 0.648094 | | b-vector 123 : ( 0.442391 0.255414 0.402768 ) 0.650514 | | b-vector 124 : ( 0.442391 0.255414 -0.402768 ) 0.650514 | | b-vector 125 : ( 0.000000 -0.510828 0.402768 ) 0.650514 | | b-vector 126 : ( 0.442391 -0.255414 0.402768 ) 0.650514 | | b-vector 127 : ( -0.442391 0.255414 0.402768 ) 0.650514 | | b-vector 128 : ( 0.000000 0.510828 0.402768 ) 0.650514 | | b-vector 129 : ( 0.000000 -0.510828 -0.402768 ) 0.650514 | | b-vector 130 : ( 0.442391 -0.255414 -0.402768 ) 0.650514 | | b-vector 131 : ( -0.442391 0.255414 -0.402768 ) 0.650514 | | b-vector 132 : ( 0.000000 0.510828 -0.402768 ) 0.650514 | | b-vector 133 : ( -0.442391 -0.255414 0.402768 ) 0.650514 | | b-vector 134 : ( -0.442391 -0.255414 -0.402768 ) 0.650514 | | b-vector 135 : ( 0.000000 0.000000 0.671280 ) 0.671280 | | b-vector 136 : ( 0.000000 0.000000 -0.671280 ) 0.671280 | | b-vector 137 : ( 0.294927 0.510828 0.402768 ) 0.714248 | | b-vector 138 : ( 0.589854 0.000000 0.402768 ) 0.714248 | | b-vector 139 : ( 0.294927 0.510828 -0.402768 ) 0.714248 | | b-vector 140 : ( 0.589854 0.000000 -0.402768 ) 0.714248 | | b-vector 141 : ( -0.294927 -0.510828 0.402768 ) 0.714248 | | b-vector 142 : ( 0.294927 -0.510828 0.402768 ) 0.714248 | | b-vector 143 : ( -0.589854 0.000000 0.402768 ) 0.714248 | | b-vector 144 : ( -0.294927 0.510828 0.402768 ) 0.714248 | | b-vector 145 : ( -0.294927 -0.510828 -0.402768 ) 0.714248 | | b-vector 146 : ( 0.294927 -0.510828 -0.402768 ) 0.714248 | | b-vector 147 : ( -0.589854 0.000000 -0.402768 ) 0.714248 | | b-vector 148 : ( -0.294927 0.510828 -0.402768 ) 0.714248 | | b-vector 149 : ( 0.147464 0.255414 0.671280 ) 0.733212 | | b-vector 150 : ( 0.294927 0.000000 0.671280 ) 0.733212 | | b-vector 151 : ( 0.147464 0.255414 -0.671280 ) 0.733212 | | b-vector 152 : ( 0.294927 0.000000 -0.671280 ) 0.733212 | | b-vector 153 : ( -0.147464 -0.255414 0.671280 ) 0.733212 | | b-vector 154 : ( 0.147464 -0.255414 0.671280 ) 0.733212 | | b-vector 155 : ( -0.294927 0.000000 0.671280 ) 0.733212 | | b-vector 156 : ( -0.147464 0.255414 0.671280 ) 0.733212 | | b-vector 157 : ( -0.147464 -0.255414 -0.671280 ) 0.733212 | | b-vector 158 : ( 0.147464 -0.255414 -0.671280 ) 0.733212 | | b-vector 159 : ( -0.294927 0.000000 -0.671280 ) 0.733212 | | b-vector 160 : ( -0.147464 0.255414 -0.671280 ) 0.733212 | | b-vector 161 : ( 0.442391 0.255414 0.537024 ) 0.741175 | | b-vector 162 : ( 0.442391 0.255414 -0.537024 ) 0.741175 | | b-vector 163 : ( 0.000000 -0.510828 0.537024 ) 0.741175 | | b-vector 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1.021656 0.000000 ) 1.179707 | | b-vector 660 : ( 1.179708 0.000000 0.000000 ) 1.179707 | | b-vector 661 : ( -0.589854 -1.021656 0.000000 ) 1.179707 | | b-vector 662 : ( 0.589854 -1.021656 0.000000 ) 1.179707 | | b-vector 663 : ( 0.589854 1.021656 0.000000 ) 1.179708 | | b-vector 664 : ( 1.179708 0.000000 0.000000 ) 1.179708 | | b-vector 665 : ( 0.589854 1.021656 0.134256 ) 1.187322 | | b-vector 666 : ( 1.179708 0.000000 0.134256 ) 1.187322 | | b-vector 667 : ( 0.589854 1.021656 -0.134256 ) 1.187322 | | b-vector 668 : ( 1.179708 0.000000 -0.134256 ) 1.187322 | | b-vector 669 : ( -0.589854 -1.021656 0.134256 ) 1.187322 | | b-vector 670 : ( 0.589854 -1.021656 0.134256 ) 1.187322 | | b-vector 671 : ( -1.179708 0.000000 0.134256 ) 1.187322 | | b-vector 672 : ( -0.589854 1.021656 0.134256 ) 1.187322 | Exiting....... kmesh_get: something wrong, found too many nearest neighbours