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
[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
+---------------------------------------------------+
| |
| 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
The structure is strained cubic GaP.
Error message:
Output: