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+---------------------------------------------------+
 | |
 | 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 5Mar2026 at 21:20:42 |
 +---------------------------------------------------+
******************************************************************************
 * -> Using CODATA 2006 constant values *
 * (http://physics.nist.gov/cuu/Constants/index.html) *
 * -> Using Bohr value from CODATA *
 ******************************************************************************
Wannier90 is running in LIBRARY MODE
Setting up k-point neighbours...
------
 SYSTEM
 ------
Lattice Vectors (Ang)
 a_1 0.000000 1.783500 1.783500
 a_2 1.783500 0.000000 1.783500
 a_3 1.783500 1.783500 0.000000
Unit Cell Volume: 11.34617 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
 b_1 -1.761476 1.761476 1.761476
 b_2 1.761476 -1.761476 1.761476
 b_3 1.761476 1.761476 -1.761476
*----------------------------------------------------------------------------*
 | Site Fractional Coordinate Cartesian Coordinate (Ang) |
 +----------------------------------------------------------------------------+
 | C 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
 | C 2 0.25000 0.25000 0.25000 | 0.89175 0.89175 0.89175 |
 *----------------------------------------------------------------------------*
 -----------
 PROJECTIONS
 -----------
+----------------------------------------------------------------------------+
 | Frac. Coord. l mr r z-axis x-axis Z/a |
 +----------------------------------------------------------------------------+
 | 0.00 0.00 0.00 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 | 0.00 0.00 0.00 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 | 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 | 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 +----------------------------------------------------------------------------+
------------
 K-POINT GRID
 ------------
Grid size = 6 x 6 x 6 Total points = 216
*----------------------------------------------------------------------------*
 | 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 0.16667 | 0.29358 0.29358 -0.29358 |
 | 3 0.00000 0.00000 0.33333 | 0.58716 0.58716 -0.58716 |
 | 4 0.00000 0.00000 0.50000 | 0.88074 0.88074 -0.88074 |
 | 5 0.00000 0.00000 0.66667 | 1.17432 1.17432 -1.17432 |
 | 6 0.00000 0.00000 0.83333 | 1.46790 1.46790 -1.46790 |
 | 7 0.00000 0.16667 0.00000 | 0.29358 -0.29358 0.29358 |
 | 8 0.00000 0.16667 0.16667 | 0.58716 0.00000 0.00000 |
 | 9 0.00000 0.16667 0.33333 | 0.88074 0.29358 -0.29358 |
 | 10 0.00000 0.16667 0.50000 | 1.17432 0.58716 -0.58716 |
 | 11 0.00000 0.16667 0.66667 | 1.46790 0.88074 -0.88074 |
 | 12 0.00000 0.16667 0.83333 | 1.76148 1.17432 -1.17432 |
 | 13 0.00000 0.33333 0.00000 | 0.58716 -0.58716 0.58716 |
 | 14 0.00000 0.33333 0.16667 | 0.88074 -0.29358 0.29358 |
 | 15 0.00000 0.33333 0.33333 | 1.17432 0.00000 0.00000 |
 | 16 0.00000 0.33333 0.50000 | 1.46790 0.29358 -0.29358 |
 | 17 0.00000 0.33333 0.66667 | 1.76148 0.58716 -0.58716 |
 | 18 0.00000 0.33333 0.83333 | 2.05506 0.88074 -0.88074 |
 | 19 0.00000 0.50000 0.00000 | 0.88074 -0.88074 0.88074 |
 | 20 0.00000 0.50000 0.16667 | 1.17432 -0.58716 0.58716 |
 | 21 0.00000 0.50000 0.33333 | 1.46790 -0.29358 0.29358 |
 | 22 0.00000 0.50000 0.50000 | 1.76148 0.00000 0.00000 |
 | 23 0.00000 0.50000 0.66667 | 2.05506 0.29358 -0.29358 |
 | 24 0.00000 0.50000 0.83333 | 2.34863 0.58716 -0.58716 |
 | 25 0.00000 0.66667 0.00000 | 1.17432 -1.17432 1.17432 |
 | 26 0.00000 0.66667 0.16667 | 1.46790 -0.88074 0.88074 |
 | 27 0.00000 0.66667 0.33333 | 1.76148 -0.58716 0.58716 |
 | 28 0.00000 0.66667 0.50000 | 2.05506 -0.29358 0.29358 |
 | 29 0.00000 0.66667 0.66667 | 2.34863 0.00000 0.00000 |
 | 30 0.00000 0.66667 0.83333 | 2.64221 0.29358 -0.29358 |
 | 31 0.00000 0.83333 0.00000 | 1.46790 -1.46790 1.46790 |
 | 32 0.00000 0.83333 0.16667 | 1.76148 -1.17432 1.17432 |
 | 33 0.00000 0.83333 0.33333 | 2.05506 -0.88074 0.88074 |
 | 34 0.00000 0.83333 0.50000 | 2.34863 -0.58716 0.58716 |
 | 35 0.00000 0.83333 0.66667 | 2.64221 -0.29358 0.29358 |
 | 36 0.00000 0.83333 0.83333 | 2.93579 0.00000 0.00000 |
 | 37 0.16667 0.00000 0.00000 | -0.29358 0.29358 0.29358 |
 | 38 0.16667 0.00000 0.16667 | 0.00000 0.58716 0.00000 |
 | 39 0.16667 0.00000 0.33333 | 0.29358 0.88074 -0.29358 |
 | 40 0.16667 0.00000 0.50000 | 0.58716 1.17432 -0.58716 |
 | 41 0.16667 0.00000 0.66667 | 0.88074 1.46790 -0.88074 |
 | 42 0.16667 0.00000 0.83333 | 1.17432 1.76148 -1.17432 |
 | 43 0.16667 0.16667 0.00000 | 0.00000 0.00000 0.58716 |
 | 44 0.16667 0.16667 0.16667 | 0.29358 0.29358 0.29358 |
 | 45 0.16667 0.16667 0.33333 | 0.58716 0.58716 0.00000 |
 | 46 0.16667 0.16667 0.50000 | 0.88074 0.88074 -0.29358 |
 | 47 0.16667 0.16667 0.66667 | 1.17432 1.17432 -0.58716 |
 | 48 0.16667 0.16667 0.83333 | 1.46790 1.46790 -0.88074 |
 | 49 0.16667 0.33333 0.00000 | 0.29358 -0.29358 0.88074 |
 | 50 0.16667 0.33333 0.16667 | 0.58716 0.00000 0.58716 |
 | 51 0.16667 0.33333 0.33333 | 0.88074 0.29358 0.29358 |
 | 52 0.16667 0.33333 0.50000 | 1.17432 0.58716 0.00000 |
 | 53 0.16667 0.33333 0.66667 | 1.46790 0.88074 -0.29358 |
 | 54 0.16667 0.33333 0.83333 | 1.76148 1.17432 -0.58716 |
 | 55 0.16667 0.50000 0.00000 | 0.58716 -0.58716 1.17432 |
 | 56 0.16667 0.50000 0.16667 | 0.88074 -0.29358 0.88074 |
 | 57 0.16667 0.50000 0.33333 | 1.17432 0.00000 0.58716 |
 | 58 0.16667 0.50000 0.50000 | 1.46790 0.29358 0.29358 |
 | 59 0.16667 0.50000 0.66667 | 1.76148 0.58716 0.00000 |
 | 60 0.16667 0.50000 0.83333 | 2.05506 0.88074 -0.29358 |
 | 61 0.16667 0.66667 0.00000 | 0.88074 -0.88074 1.46790 |
 | 62 0.16667 0.66667 0.16667 | 1.17432 -0.58716 1.17432 |
 | 63 0.16667 0.66667 0.33333 | 1.46790 -0.29358 0.88074 |
 | 64 0.16667 0.66667 0.50000 | 1.76148 0.00000 0.58716 |
 | 65 0.16667 0.66667 0.66667 | 2.05506 0.29358 0.29358 |
 | 66 0.16667 0.66667 0.83333 | 2.34863 0.58716 0.00000 |
 | 67 0.16667 0.83333 0.00000 | 1.17432 -1.17432 1.76148 |
 | 68 0.16667 0.83333 0.16667 | 1.46790 -0.88074 1.46790 |
 | 69 0.16667 0.83333 0.33333 | 1.76148 -0.58716 1.17432 |
 | 70 0.16667 0.83333 0.50000 | 2.05506 -0.29358 0.88074 |
 | 71 0.16667 0.83333 0.66667 | 2.34863 0.00000 0.58716 |
 | 72 0.16667 0.83333 0.83333 | 2.64221 0.29358 0.29358 |
 | 73 0.33333 0.00000 0.00000 | -0.58716 0.58716 0.58716 |
 | 74 0.33333 0.00000 0.16667 | -0.29358 0.88074 0.29358 |
 | 75 0.33333 0.00000 0.33333 | 0.00000 1.17432 0.00000 |
 | 76 0.33333 0.00000 0.50000 | 0.29358 1.46790 -0.29358 |
 | 77 0.33333 0.00000 0.66667 | 0.58716 1.76148 -0.58716 |
 | 78 0.33333 0.00000 0.83333 | 0.88074 2.05506 -0.88074 |
 | 79 0.33333 0.16667 0.00000 | -0.29358 0.29358 0.88074 |
 | 80 0.33333 0.16667 0.16667 | 0.00000 0.58716 0.58716 |
 | 81 0.33333 0.16667 0.33333 | 0.29358 0.88074 0.29358 |
 | 82 0.33333 0.16667 0.50000 | 0.58716 1.17432 0.00000 |
 | 83 0.33333 0.16667 0.66667 | 0.88074 1.46790 -0.29358 |
 | 84 0.33333 0.16667 0.83333 | 1.17432 1.76148 -0.58716 |
 | 85 0.33333 0.33333 0.00000 | 0.00000 0.00000 1.17432 |
 | 86 0.33333 0.33333 0.16667 | 0.29358 0.29358 0.88074 |
 | 87 0.33333 0.33333 0.33333 | 0.58716 0.58716 0.58716 |
 | 88 0.33333 0.33333 0.50000 | 0.88074 0.88074 0.29358 |
 | 89 0.33333 0.33333 0.66667 | 1.17432 1.17432 -0.00000 |
 | 90 0.33333 0.33333 0.83333 | 1.46790 1.46790 -0.29358 |
 | 91 0.33333 0.50000 0.00000 | 0.29358 -0.29358 1.46790 |
 | 92 0.33333 0.50000 0.16667 | 0.58716 0.00000 1.17432 |
 | 93 0.33333 0.50000 0.33333 | 0.88074 0.29358 0.88074 |
 | 94 0.33333 0.50000 0.50000 | 1.17432 0.58716 0.58716 |
 | 95 0.33333 0.50000 0.66667 | 1.46790 0.88074 0.29358 |
 | 96 0.33333 0.50000 0.83333 | 1.76148 1.17432 0.00000 |
 | 97 0.33333 0.66667 0.00000 | 0.58716 -0.58716 1.76148 |
 | 98 0.33333 0.66667 0.16667 | 0.88074 -0.29358 1.46790 |
 | 99 0.33333 0.66667 0.33333 | 1.17432 -0.00000 1.17432 |
 | 100 0.33333 0.66667 0.50000 | 1.46790 0.29358 0.88074 |
 | 101 0.33333 0.66667 0.66667 | 1.76148 0.58716 0.58716 |
 | 102 0.33333 0.66667 0.83333 | 2.05506 0.88074 0.29358 |
 | 103 0.33333 0.83333 0.00000 | 0.88074 -0.88074 2.05506 |
 | 104 0.33333 0.83333 0.16667 | 1.17432 -0.58716 1.76148 |
 | 105 0.33333 0.83333 0.33333 | 1.46790 -0.29358 1.46790 |
 | 106 0.33333 0.83333 0.50000 | 1.76148 0.00000 1.17432 |
 | 107 0.33333 0.83333 0.66667 | 2.05506 0.29358 0.88074 |
 | 108 0.33333 0.83333 0.83333 | 2.34863 0.58716 0.58716 |
 | 109 0.50000 0.00000 0.00000 | -0.88074 0.88074 0.88074 |
 | 110 0.50000 0.00000 0.16667 | -0.58716 1.17432 0.58716 |
 | 111 0.50000 0.00000 0.33333 | -0.29358 1.46790 0.29358 |
 | 112 0.50000 0.00000 0.50000 | 0.00000 1.76148 0.00000 |
 | 113 0.50000 0.00000 0.66667 | 0.29358 2.05506 -0.29358 |
 | 114 0.50000 0.00000 0.83333 | 0.58716 2.34863 -0.58716 |
 | 115 0.50000 0.16667 0.00000 | -0.58716 0.58716 1.17432 |
 | 116 0.50000 0.16667 0.16667 | -0.29358 0.88074 0.88074 |
 | 117 0.50000 0.16667 0.33333 | 0.00000 1.17432 0.58716 |
 | 118 0.50000 0.16667 0.50000 | 0.29358 1.46790 0.29358 |
 | 119 0.50000 0.16667 0.66667 | 0.58716 1.76148 0.00000 |
 | 120 0.50000 0.16667 0.83333 | 0.88074 2.05506 -0.29358 |
 | 121 0.50000 0.33333 0.00000 | -0.29358 0.29358 1.46790 |
 | 122 0.50000 0.33333 0.16667 | 0.00000 0.58716 1.17432 |
 | 123 0.50000 0.33333 0.33333 | 0.29358 0.88074 0.88074 |
 | 124 0.50000 0.33333 0.50000 | 0.58716 1.17432 0.58716 |
 | 125 0.50000 0.33333 0.66667 | 0.88074 1.46790 0.29358 |
 | 126 0.50000 0.33333 0.83333 | 1.17432 1.76148 0.00000 |
 | 127 0.50000 0.50000 0.00000 | 0.00000 0.00000 1.76148 |
 | 128 0.50000 0.50000 0.16667 | 0.29358 0.29358 1.46790 |
 | 129 0.50000 0.50000 0.33333 | 0.58716 0.58716 1.17432 |
 | 130 0.50000 0.50000 0.50000 | 0.88074 0.88074 0.88074 |
 | 131 0.50000 0.50000 0.66667 | 1.17432 1.17432 0.58716 |
 | 132 0.50000 0.50000 0.83333 | 1.46790 1.46790 0.29358 |
 | 133 0.50000 0.66667 0.00000 | 0.29358 -0.29358 2.05506 |
 | 134 0.50000 0.66667 0.16667 | 0.58716 0.00000 1.76148 |
 | 135 0.50000 0.66667 0.33333 | 0.88074 0.29358 1.46790 |
 | 136 0.50000 0.66667 0.50000 | 1.17432 0.58716 1.17432 |
 | 137 0.50000 0.66667 0.66667 | 1.46790 0.88074 0.88074 |
 | 138 0.50000 0.66667 0.83333 | 1.76148 1.17432 0.58716 |
 | 139 0.50000 0.83333 0.00000 | 0.58716 -0.58716 2.34863 |
 | 140 0.50000 0.83333 0.16667 | 0.88074 -0.29358 2.05506 |
 | 141 0.50000 0.83333 0.33333 | 1.17432 0.00000 1.76148 |
 | 142 0.50000 0.83333 0.50000 | 1.46790 0.29358 1.46790 |
 | 143 0.50000 0.83333 0.66667 | 1.76148 0.58716 1.17432 |
 | 144 0.50000 0.83333 0.83333 | 2.05506 0.88074 0.88074 |
 | 145 0.66667 0.00000 0.00000 | -1.17432 1.17432 1.17432 |
 | 146 0.66667 0.00000 0.16667 | -0.88074 1.46790 0.88074 |
 | 147 0.66667 0.00000 0.33333 | -0.58716 1.76148 0.58716 |
 | 148 0.66667 0.00000 0.50000 | -0.29358 2.05506 0.29358 |
 | 149 0.66667 0.00000 0.66667 | 0.00000 2.34863 0.00000 |
 | 150 0.66667 0.00000 0.83333 | 0.29358 2.64221 -0.29358 |
 | 151 0.66667 0.16667 0.00000 | -0.88074 0.88074 1.46790 |
 | 152 0.66667 0.16667 0.16667 | -0.58716 1.17432 1.17432 |
 | 153 0.66667 0.16667 0.33333 | -0.29358 1.46790 0.88074 |
 | 154 0.66667 0.16667 0.50000 | 0.00000 1.76148 0.58716 |
 | 155 0.66667 0.16667 0.66667 | 0.29358 2.05506 0.29358 |
 | 156 0.66667 0.16667 0.83333 | 0.58716 2.34863 0.00000 |
 | 157 0.66667 0.33333 0.00000 | -0.58716 0.58716 1.76148 |
 | 158 0.66667 0.33333 0.16667 | -0.29358 0.88074 1.46790 |
 | 159 0.66667 0.33333 0.33333 | -0.00000 1.17432 1.17432 |
 | 160 0.66667 0.33333 0.50000 | 0.29358 1.46790 0.88074 |
 | 161 0.66667 0.33333 0.66667 | 0.58716 1.76148 0.58716 |
 | 162 0.66667 0.33333 0.83333 | 0.88074 2.05506 0.29358 |
 | 163 0.66667 0.50000 0.00000 | -0.29358 0.29358 2.05506 |
 | 164 0.66667 0.50000 0.16667 | 0.00000 0.58716 1.76148 |
 | 165 0.66667 0.50000 0.33333 | 0.29358 0.88074 1.46790 |
 | 166 0.66667 0.50000 0.50000 | 0.58716 1.17432 1.17432 |
 | 167 0.66667 0.50000 0.66667 | 0.88074 1.46790 0.88074 |
 | 168 0.66667 0.50000 0.83333 | 1.17432 1.76148 0.58716 |
 | 169 0.66667 0.66667 0.00000 | 0.00000 0.00000 2.34863 |
 | 170 0.66667 0.66667 0.16667 | 0.29358 0.29358 2.05506 |
 | 171 0.66667 0.66667 0.33333 | 0.58716 0.58716 1.76148 |
 | 172 0.66667 0.66667 0.50000 | 0.88074 0.88074 1.46790 |
 | 173 0.66667 0.66667 0.66667 | 1.17432 1.17432 1.17432 |
 | 174 0.66667 0.66667 0.83333 | 1.46790 1.46790 0.88074 |
 | 175 0.66667 0.83333 0.00000 | 0.29358 -0.29358 2.64221 |
 | 176 0.66667 0.83333 0.16667 | 0.58716 0.00000 2.34863 |
 | 177 0.66667 0.83333 0.33333 | 0.88074 0.29358 2.05506 |
 | 178 0.66667 0.83333 0.50000 | 1.17432 0.58716 1.76148 |
 | 179 0.66667 0.83333 0.66667 | 1.46790 0.88074 1.46790 |
 | 180 0.66667 0.83333 0.83333 | 1.76148 1.17432 1.17432 |
 | 181 0.83333 0.00000 0.00000 | -1.46790 1.46790 1.46790 |
 | 182 0.83333 0.00000 0.16667 | -1.17432 1.76148 1.17432 |
 | 183 0.83333 0.00000 0.33333 | -0.88074 2.05506 0.88074 |
 | 184 0.83333 0.00000 0.50000 | -0.58716 2.34863 0.58716 |
 | 185 0.83333 0.00000 0.66667 | -0.29358 2.64221 0.29358 |
 | 186 0.83333 0.00000 0.83333 | 0.00000 2.93579 0.00000 |
 | 187 0.83333 0.16667 0.00000 | -1.17432 1.17432 1.76148 |
 | 188 0.83333 0.16667 0.16667 | -0.88074 1.46790 1.46790 |
 | 189 0.83333 0.16667 0.33333 | -0.58716 1.76148 1.17432 |
 | 190 0.83333 0.16667 0.50000 | -0.29358 2.05506 0.88074 |
 | 191 0.83333 0.16667 0.66667 | 0.00000 2.34863 0.58716 |
 | 192 0.83333 0.16667 0.83333 | 0.29358 2.64221 0.29358 |
 | 193 0.83333 0.33333 0.00000 | -0.88074 0.88074 2.05506 |
 | 194 0.83333 0.33333 0.16667 | -0.58716 1.17432 1.76148 |
 | 195 0.83333 0.33333 0.33333 | -0.29358 1.46790 1.46790 |
 | 196 0.83333 0.33333 0.50000 | 0.00000 1.76148 1.17432 |
 | 197 0.83333 0.33333 0.66667 | 0.29358 2.05506 0.88074 |
 | 198 0.83333 0.33333 0.83333 | 0.58716 2.34863 0.58716 |
 | 199 0.83333 0.50000 0.00000 | -0.58716 0.58716 2.34863 |
 | 200 0.83333 0.50000 0.16667 | -0.29358 0.88074 2.05506 |
 | 201 0.83333 0.50000 0.33333 | 0.00000 1.17432 1.76148 |
 | 202 0.83333 0.50000 0.50000 | 0.29358 1.46790 1.46790 |
 | 203 0.83333 0.50000 0.66667 | 0.58716 1.76148 1.17432 |
 | 204 0.83333 0.50000 0.83333 | 0.88074 2.05506 0.88074 |
 | 205 0.83333 0.66667 0.00000 | -0.29358 0.29358 2.64221 |
 | 206 0.83333 0.66667 0.16667 | 0.00000 0.58716 2.34863 |
 | 207 0.83333 0.66667 0.33333 | 0.29358 0.88074 2.05506 |
 | 208 0.83333 0.66667 0.50000 | 0.58716 1.17432 1.76148 |
 | 209 0.83333 0.66667 0.66667 | 0.88074 1.46790 1.46790 |
 | 210 0.83333 0.66667 0.83333 | 1.17432 1.76148 1.17432 |
 | 211 0.83333 0.83333 0.00000 | 0.00000 0.00000 2.93579 |
 | 212 0.83333 0.83333 0.16667 | 0.29358 0.29358 2.64221 |
 | 213 0.83333 0.83333 0.33333 | 0.58716 0.58716 2.34863 |
 | 214 0.83333 0.83333 0.50000 | 0.88074 0.88074 2.05506 |
 | 215 0.83333 0.83333 0.66667 | 1.17432 1.17432 1.76148 |
 | 216 0.83333 0.83333 0.83333 | 1.46790 1.46790 1.46790 |
 *----------------------------------------------------------------------------*
*---------------------------------- MAIN ------------------------------------*
 | Number of Wannier Functions : 4 |
 | Number of Objective Wannier Functions : 4 |
 | Number of input Bloch states : 4 |
 | Output verbosity (1=low, 5=high) : 2 |
 | 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 : 50000 |
 | Number of CG steps before reset : 5 |
 | Trial step length for line search : 2.000 |
 | Convergence tolerence : 0.100E-11 |
 | Convergence window : 4 |
 | 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 : F |
 | Write on-site energies <0n|H|0n> to file : F |
 | Use guiding centre to control phases : F |
 | Use phases for initial projections : F |
 *----------------------------------------------------------------------------*
 *-------------------------------- PLOTTING ----------------------------------*
 | Plotting interpolated bandstructure : T |
 | Number of K-path sections : 5 |
 | 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: X 0.500 0.000 0.500 |
 | From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 |
 | From: U 0.625 0.250 0.625 To: K 0.375 0.375 0.750 |
 | From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 |
 | From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 |
 *----------------------------------------------------------------------------*
 | Plotting Hamiltonian in WF basis : T |
 *----------------------------------------------------------------------------*
 Time to read parameters 0.002 (sec)
*---------------------------------- K-MESH ----------------------------------*
 +----------------------------------------------------------------------------+
 | Distance to Nearest-Neighbour Shells |
 | ------------------------------------ |
 | Shell Distance (Ang^-1) Multiplicity |
 | ----- ----------------- ------------ |
 | 1 0.508494 8 |
 | 2 0.587159 6 |
 | 3 0.830368 12 |
 | 4 0.973693 24 |
 | 5 1.016989 8 |
 | 6 1.174317 6 |
 | 7 1.279683 24 |
 | 8 1.312927 24 |
 | 9 1.438239 24 |
 | 10 1.525483 32 |
 | 11 1.660736 12 |
 | 12 1.736839 48 |
 | 13 1.761476 30 |
 | 14 1.856759 24 |
 | 15 1.925129 24 |
 | 16 1.947385 24 |
 | 17 2.033977 8 |
 | 18 2.096576 48 |
 | 19 2.117031 24 |
 | 20 2.196947 48 |
 | 21 2.255026 72 |
 | 22 2.348635 6 |
 | 23 2.403051 24 |
 | 24 2.420917 48 |
 | 25 2.491103 36 |
 | 26 2.542472 56 |
 | 27 2.559365 24 |
 | 28 2.625854 24 |
 | 29 2.674635 72 |
 | 30 2.690699 48 |
 | 31 2.754018 24 |
 | 32 2.800569 48 |
 | 33 2.876478 24 |
 | 34 2.921078 72 |
 | 35 2.935794 30 |
 | 36 2.993934 72 |
 +----------------------------------------------------------------------------+
 | The b-vectors are chosen automatically |
 | Shell: 1 w_b 1.4503038 (Ang^2) |
 | The following shells are used: 1 |
 +----------------------------------------------------------------------------+
 | Shell # Nearest-Neighbours |
 | ----- -------------------- |
 | 1 8 |
 +----------------------------------------------------------------------------+
 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
 +----------------------------------------------------------------------------+
 | b_k Vectors (Ang^-1) and Weights (Ang^2) |
 | ---------------------------------------- |
 | No. b_k(x) b_k(y) b_k(z) w_b |
 | --- -------------------------------- -------- |
 | 1 0.293579 0.293579 -0.293579 1.450304 |
 | 2 0.293579 -0.293579 0.293579 1.450304 |
 | 3 -0.293579 0.293579 0.293579 1.450304 |
 | 4 0.293579 0.293579 0.293579 1.450304 |
 | 5 -0.293579 -0.293579 0.293579 1.450304 |
 | 6 -0.293579 0.293579 -0.293579 1.450304 |
 | 7 0.293579 -0.293579 -0.293579 1.450304 |
 | 8 -0.293579 -0.293579 -0.293579 1.450304 |
 +----------------------------------------------------------------------------+
 | b_k Directions (Ang^-1) |
 | ----------------------- |
 | No. x y z |
 | --- -------------------------------- |
 | 1 0.293579 0.293579 -0.293579 |
 | 2 0.293579 -0.293579 0.293579 |
 | 3 -0.293579 0.293579 0.293579 |
 | 4 0.293579 0.293579 0.293579 |
 +----------------------------------------------------------------------------+
Time to write kmesh 0.077 (sec)
diamond.nnkp written.
 Time to write kmesh 0.077 (sec)
Finished setting up k-point neighbours.
Exiting wannier_setup in wannier90 21:20:42
Resuming Wannier90 at 21:20:47
------
 SYSTEM
 ------
Lattice Vectors (Ang)
 a_1 0.000000 1.783500 1.783500
 a_2 1.783500 0.000000 1.783500
 a_3 1.783500 1.783500 0.000000
Unit Cell Volume: 11.34617 (Ang^3)
Reciprocal-Space Vectors (Ang^-1)
 b_1 -1.761476 1.761476 1.761476
 b_2 1.761476 -1.761476 1.761476
 b_3 1.761476 1.761476 -1.761476
*----------------------------------------------------------------------------*
 | Site Fractional Coordinate Cartesian Coordinate (Ang) |
 +----------------------------------------------------------------------------+
 | C 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 |
 | C 2 0.25000 0.25000 0.25000 | 0.89175 0.89175 0.89175 |
 *----------------------------------------------------------------------------*
 -----------
 PROJECTIONS
 -----------
+----------------------------------------------------------------------------+
 | Frac. Coord. l mr r z-axis x-axis Z/a |
 +----------------------------------------------------------------------------+
 | 0.00 0.00 0.00 -3 1 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 | 0.00 0.00 0.00 -3 2 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 | 0.00 0.00 0.00 -3 3 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 | 0.00 0.00 0.00 -3 4 1 0.000 0.000 1.000 1.000 0.000 0.000 1.0 |
 +----------------------------------------------------------------------------+
------------
 K-POINT GRID
 ------------
Grid size = 6 x 6 x 6 Total points = 216
*----------------------------------------------------------------------------*
 | 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 0.16667 | 0.29358 0.29358 -0.29358 |
 | 3 0.00000 0.00000 0.33333 | 0.58716 0.58716 -0.58716 |
 | 4 0.00000 0.00000 0.50000 | 0.88074 0.88074 -0.88074 |
 | 5 0.00000 0.00000 0.66667 | 1.17432 1.17432 -1.17432 |
 | 6 0.00000 0.00000 0.83333 | 1.46790 1.46790 -1.46790 |
 | 7 0.00000 0.16667 0.00000 | 0.29358 -0.29358 0.29358 |
 | 8 0.00000 0.16667 0.16667 | 0.58716 0.00000 0.00000 |
 | 9 0.00000 0.16667 0.33333 | 0.88074 0.29358 -0.29358 |
 | 10 0.00000 0.16667 0.50000 | 1.17432 0.58716 -0.58716 |
 | 11 0.00000 0.16667 0.66667 | 1.46790 0.88074 -0.88074 |
 | 12 0.00000 0.16667 0.83333 | 1.76148 1.17432 -1.17432 |
 | 13 0.00000 0.33333 0.00000 | 0.58716 -0.58716 0.58716 |
 | 14 0.00000 0.33333 0.16667 | 0.88074 -0.29358 0.29358 |
 | 15 0.00000 0.33333 0.33333 | 1.17432 0.00000 0.00000 |
 | 16 0.00000 0.33333 0.50000 | 1.46790 0.29358 -0.29358 |
 | 17 0.00000 0.33333 0.66667 | 1.76148 0.58716 -0.58716 |
 | 18 0.00000 0.33333 0.83333 | 2.05506 0.88074 -0.88074 |
 | 19 0.00000 0.50000 0.00000 | 0.88074 -0.88074 0.88074 |
 | 20 0.00000 0.50000 0.16667 | 1.17432 -0.58716 0.58716 |
 | 21 0.00000 0.50000 0.33333 | 1.46790 -0.29358 0.29358 |
 | 22 0.00000 0.50000 0.50000 | 1.76148 0.00000 0.00000 |
 | 23 0.00000 0.50000 0.66667 | 2.05506 0.29358 -0.29358 |
 | 24 0.00000 0.50000 0.83333 | 2.34863 0.58716 -0.58716 |
 | 25 0.00000 0.66667 0.00000 | 1.17432 -1.17432 1.17432 |
 | 26 0.00000 0.66667 0.16667 | 1.46790 -0.88074 0.88074 |
 | 27 0.00000 0.66667 0.33333 | 1.76148 -0.58716 0.58716 |
 | 28 0.00000 0.66667 0.50000 | 2.05506 -0.29358 0.29358 |
 | 29 0.00000 0.66667 0.66667 | 2.34863 0.00000 0.00000 |
 | 30 0.00000 0.66667 0.83333 | 2.64221 0.29358 -0.29358 |
 | 31 0.00000 0.83333 0.00000 | 1.46790 -1.46790 1.46790 |
 | 32 0.00000 0.83333 0.16667 | 1.76148 -1.17432 1.17432 |
 | 33 0.00000 0.83333 0.33333 | 2.05506 -0.88074 0.88074 |
 | 34 0.00000 0.83333 0.50000 | 2.34863 -0.58716 0.58716 |
 | 35 0.00000 0.83333 0.66667 | 2.64221 -0.29358 0.29358 |
 | 36 0.00000 0.83333 0.83333 | 2.93579 0.00000 0.00000 |
 | 37 0.16667 0.00000 0.00000 | -0.29358 0.29358 0.29358 |
 | 38 0.16667 0.00000 0.16667 | 0.00000 0.58716 0.00000 |
 | 39 0.16667 0.00000 0.33333 | 0.29358 0.88074 -0.29358 |
 | 40 0.16667 0.00000 0.50000 | 0.58716 1.17432 -0.58716 |
 | 41 0.16667 0.00000 0.66667 | 0.88074 1.46790 -0.88074 |
 | 42 0.16667 0.00000 0.83333 | 1.17432 1.76148 -1.17432 |
 | 43 0.16667 0.16667 0.00000 | 0.00000 0.00000 0.58716 |
 | 44 0.16667 0.16667 0.16667 | 0.29358 0.29358 0.29358 |
 | 45 0.16667 0.16667 0.33333 | 0.58716 0.58716 0.00000 |
 | 46 0.16667 0.16667 0.50000 | 0.88074 0.88074 -0.29358 |
 | 47 0.16667 0.16667 0.66667 | 1.17432 1.17432 -0.58716 |
 | 48 0.16667 0.16667 0.83333 | 1.46790 1.46790 -0.88074 |
 | 49 0.16667 0.33333 0.00000 | 0.29358 -0.29358 0.88074 |
 | 50 0.16667 0.33333 0.16667 | 0.58716 0.00000 0.58716 |
 | 51 0.16667 0.33333 0.33333 | 0.88074 0.29358 0.29358 |
 | 52 0.16667 0.33333 0.50000 | 1.17432 0.58716 0.00000 |
 | 53 0.16667 0.33333 0.66667 | 1.46790 0.88074 -0.29358 |
 | 54 0.16667 0.33333 0.83333 | 1.76148 1.17432 -0.58716 |
 | 55 0.16667 0.50000 0.00000 | 0.58716 -0.58716 1.17432 |
 | 56 0.16667 0.50000 0.16667 | 0.88074 -0.29358 0.88074 |
 | 57 0.16667 0.50000 0.33333 | 1.17432 0.00000 0.58716 |
 | 58 0.16667 0.50000 0.50000 | 1.46790 0.29358 0.29358 |
 | 59 0.16667 0.50000 0.66667 | 1.76148 0.58716 0.00000 |
 | 60 0.16667 0.50000 0.83333 | 2.05506 0.88074 -0.29358 |
 | 61 0.16667 0.66667 0.00000 | 0.88074 -0.88074 1.46790 |
 | 62 0.16667 0.66667 0.16667 | 1.17432 -0.58716 1.17432 |
 | 63 0.16667 0.66667 0.33333 | 1.46790 -0.29358 0.88074 |
 | 64 0.16667 0.66667 0.50000 | 1.76148 0.00000 0.58716 |
 | 65 0.16667 0.66667 0.66667 | 2.05506 0.29358 0.29358 |
 | 66 0.16667 0.66667 0.83333 | 2.34863 0.58716 0.00000 |
 | 67 0.16667 0.83333 0.00000 | 1.17432 -1.17432 1.76148 |
 | 68 0.16667 0.83333 0.16667 | 1.46790 -0.88074 1.46790 |
 | 69 0.16667 0.83333 0.33333 | 1.76148 -0.58716 1.17432 |
 | 70 0.16667 0.83333 0.50000 | 2.05506 -0.29358 0.88074 |
 | 71 0.16667 0.83333 0.66667 | 2.34863 0.00000 0.58716 |
 | 72 0.16667 0.83333 0.83333 | 2.64221 0.29358 0.29358 |
 | 73 0.33333 0.00000 0.00000 | -0.58716 0.58716 0.58716 |
 | 74 0.33333 0.00000 0.16667 | -0.29358 0.88074 0.29358 |
 | 75 0.33333 0.00000 0.33333 | 0.00000 1.17432 0.00000 |
 | 76 0.33333 0.00000 0.50000 | 0.29358 1.46790 -0.29358 |
 | 77 0.33333 0.00000 0.66667 | 0.58716 1.76148 -0.58716 |
 | 78 0.33333 0.00000 0.83333 | 0.88074 2.05506 -0.88074 |
 | 79 0.33333 0.16667 0.00000 | -0.29358 0.29358 0.88074 |
 | 80 0.33333 0.16667 0.16667 | 0.00000 0.58716 0.58716 |
 | 81 0.33333 0.16667 0.33333 | 0.29358 0.88074 0.29358 |
 | 82 0.33333 0.16667 0.50000 | 0.58716 1.17432 0.00000 |
 | 83 0.33333 0.16667 0.66667 | 0.88074 1.46790 -0.29358 |
 | 84 0.33333 0.16667 0.83333 | 1.17432 1.76148 -0.58716 |
 | 85 0.33333 0.33333 0.00000 | 0.00000 0.00000 1.17432 |
 | 86 0.33333 0.33333 0.16667 | 0.29358 0.29358 0.88074 |
 | 87 0.33333 0.33333 0.33333 | 0.58716 0.58716 0.58716 |
 | 88 0.33333 0.33333 0.50000 | 0.88074 0.88074 0.29358 |
 | 89 0.33333 0.33333 0.66667 | 1.17432 1.17432 -0.00000 |
 | 90 0.33333 0.33333 0.83333 | 1.46790 1.46790 -0.29358 |
 | 91 0.33333 0.50000 0.00000 | 0.29358 -0.29358 1.46790 |
 | 92 0.33333 0.50000 0.16667 | 0.58716 0.00000 1.17432 |
 | 93 0.33333 0.50000 0.33333 | 0.88074 0.29358 0.88074 |
 | 94 0.33333 0.50000 0.50000 | 1.17432 0.58716 0.58716 |
 | 95 0.33333 0.50000 0.66667 | 1.46790 0.88074 0.29358 |
 | 96 0.33333 0.50000 0.83333 | 1.76148 1.17432 0.00000 |
 | 97 0.33333 0.66667 0.00000 | 0.58716 -0.58716 1.76148 |
 | 98 0.33333 0.66667 0.16667 | 0.88074 -0.29358 1.46790 |
 | 99 0.33333 0.66667 0.33333 | 1.17432 -0.00000 1.17432 |
 | 100 0.33333 0.66667 0.50000 | 1.46790 0.29358 0.88074 |
 | 101 0.33333 0.66667 0.66667 | 1.76148 0.58716 0.58716 |
 | 102 0.33333 0.66667 0.83333 | 2.05506 0.88074 0.29358 |
 | 103 0.33333 0.83333 0.00000 | 0.88074 -0.88074 2.05506 |
 | 104 0.33333 0.83333 0.16667 | 1.17432 -0.58716 1.76148 |
 | 105 0.33333 0.83333 0.33333 | 1.46790 -0.29358 1.46790 |
 | 106 0.33333 0.83333 0.50000 | 1.76148 0.00000 1.17432 |
 | 107 0.33333 0.83333 0.66667 | 2.05506 0.29358 0.88074 |
 | 108 0.33333 0.83333 0.83333 | 2.34863 0.58716 0.58716 |
 | 109 0.50000 0.00000 0.00000 | -0.88074 0.88074 0.88074 |
 | 110 0.50000 0.00000 0.16667 | -0.58716 1.17432 0.58716 |
 | 111 0.50000 0.00000 0.33333 | -0.29358 1.46790 0.29358 |
 | 112 0.50000 0.00000 0.50000 | 0.00000 1.76148 0.00000 |
 | 113 0.50000 0.00000 0.66667 | 0.29358 2.05506 -0.29358 |
 | 114 0.50000 0.00000 0.83333 | 0.58716 2.34863 -0.58716 |
 | 115 0.50000 0.16667 0.00000 | -0.58716 0.58716 1.17432 |
 | 116 0.50000 0.16667 0.16667 | -0.29358 0.88074 0.88074 |
 | 117 0.50000 0.16667 0.33333 | 0.00000 1.17432 0.58716 |
 | 118 0.50000 0.16667 0.50000 | 0.29358 1.46790 0.29358 |
 | 119 0.50000 0.16667 0.66667 | 0.58716 1.76148 0.00000 |
 | 120 0.50000 0.16667 0.83333 | 0.88074 2.05506 -0.29358 |
 | 121 0.50000 0.33333 0.00000 | -0.29358 0.29358 1.46790 |
 | 122 0.50000 0.33333 0.16667 | 0.00000 0.58716 1.17432 |
 | 123 0.50000 0.33333 0.33333 | 0.29358 0.88074 0.88074 |
 | 124 0.50000 0.33333 0.50000 | 0.58716 1.17432 0.58716 |
 | 125 0.50000 0.33333 0.66667 | 0.88074 1.46790 0.29358 |
 | 126 0.50000 0.33333 0.83333 | 1.17432 1.76148 0.00000 |
 | 127 0.50000 0.50000 0.00000 | 0.00000 0.00000 1.76148 |
 | 128 0.50000 0.50000 0.16667 | 0.29358 0.29358 1.46790 |
 | 129 0.50000 0.50000 0.33333 | 0.58716 0.58716 1.17432 |
 | 130 0.50000 0.50000 0.50000 | 0.88074 0.88074 0.88074 |
 | 131 0.50000 0.50000 0.66667 | 1.17432 1.17432 0.58716 |
 | 132 0.50000 0.50000 0.83333 | 1.46790 1.46790 0.29358 |
 | 133 0.50000 0.66667 0.00000 | 0.29358 -0.29358 2.05506 |
 | 134 0.50000 0.66667 0.16667 | 0.58716 0.00000 1.76148 |
 | 135 0.50000 0.66667 0.33333 | 0.88074 0.29358 1.46790 |
 | 136 0.50000 0.66667 0.50000 | 1.17432 0.58716 1.17432 |
 | 137 0.50000 0.66667 0.66667 | 1.46790 0.88074 0.88074 |
 | 138 0.50000 0.66667 0.83333 | 1.76148 1.17432 0.58716 |
 | 139 0.50000 0.83333 0.00000 | 0.58716 -0.58716 2.34863 |
 | 140 0.50000 0.83333 0.16667 | 0.88074 -0.29358 2.05506 |
 | 141 0.50000 0.83333 0.33333 | 1.17432 0.00000 1.76148 |
 | 142 0.50000 0.83333 0.50000 | 1.46790 0.29358 1.46790 |
 | 143 0.50000 0.83333 0.66667 | 1.76148 0.58716 1.17432 |
 | 144 0.50000 0.83333 0.83333 | 2.05506 0.88074 0.88074 |
 | 145 0.66667 0.00000 0.00000 | -1.17432 1.17432 1.17432 |
 | 146 0.66667 0.00000 0.16667 | -0.88074 1.46790 0.88074 |
 | 147 0.66667 0.00000 0.33333 | -0.58716 1.76148 0.58716 |
 | 148 0.66667 0.00000 0.50000 | -0.29358 2.05506 0.29358 |
 | 149 0.66667 0.00000 0.66667 | 0.00000 2.34863 0.00000 |
 | 150 0.66667 0.00000 0.83333 | 0.29358 2.64221 -0.29358 |
 | 151 0.66667 0.16667 0.00000 | -0.88074 0.88074 1.46790 |
 | 152 0.66667 0.16667 0.16667 | -0.58716 1.17432 1.17432 |
 | 153 0.66667 0.16667 0.33333 | -0.29358 1.46790 0.88074 |
 | 154 0.66667 0.16667 0.50000 | 0.00000 1.76148 0.58716 |
 | 155 0.66667 0.16667 0.66667 | 0.29358 2.05506 0.29358 |
 | 156 0.66667 0.16667 0.83333 | 0.58716 2.34863 0.00000 |
 | 157 0.66667 0.33333 0.00000 | -0.58716 0.58716 1.76148 |
 | 158 0.66667 0.33333 0.16667 | -0.29358 0.88074 1.46790 |
 | 159 0.66667 0.33333 0.33333 | -0.00000 1.17432 1.17432 |
 | 160 0.66667 0.33333 0.50000 | 0.29358 1.46790 0.88074 |
 | 161 0.66667 0.33333 0.66667 | 0.58716 1.76148 0.58716 |
 | 162 0.66667 0.33333 0.83333 | 0.88074 2.05506 0.29358 |
 | 163 0.66667 0.50000 0.00000 | -0.29358 0.29358 2.05506 |
 | 164 0.66667 0.50000 0.16667 | 0.00000 0.58716 1.76148 |
 | 165 0.66667 0.50000 0.33333 | 0.29358 0.88074 1.46790 |
 | 166 0.66667 0.50000 0.50000 | 0.58716 1.17432 1.17432 |
 | 167 0.66667 0.50000 0.66667 | 0.88074 1.46790 0.88074 |
 | 168 0.66667 0.50000 0.83333 | 1.17432 1.76148 0.58716 |
 | 169 0.66667 0.66667 0.00000 | 0.00000 0.00000 2.34863 |
 | 170 0.66667 0.66667 0.16667 | 0.29358 0.29358 2.05506 |
 | 171 0.66667 0.66667 0.33333 | 0.58716 0.58716 1.76148 |
 | 172 0.66667 0.66667 0.50000 | 0.88074 0.88074 1.46790 |
 | 173 0.66667 0.66667 0.66667 | 1.17432 1.17432 1.17432 |
 | 174 0.66667 0.66667 0.83333 | 1.46790 1.46790 0.88074 |
 | 175 0.66667 0.83333 0.00000 | 0.29358 -0.29358 2.64221 |
 | 176 0.66667 0.83333 0.16667 | 0.58716 0.00000 2.34863 |
 | 177 0.66667 0.83333 0.33333 | 0.88074 0.29358 2.05506 |
 | 178 0.66667 0.83333 0.50000 | 1.17432 0.58716 1.76148 |
 | 179 0.66667 0.83333 0.66667 | 1.46790 0.88074 1.46790 |
 | 180 0.66667 0.83333 0.83333 | 1.76148 1.17432 1.17432 |
 | 181 0.83333 0.00000 0.00000 | -1.46790 1.46790 1.46790 |
 | 182 0.83333 0.00000 0.16667 | -1.17432 1.76148 1.17432 |
 | 183 0.83333 0.00000 0.33333 | -0.88074 2.05506 0.88074 |
 | 184 0.83333 0.00000 0.50000 | -0.58716 2.34863 0.58716 |
 | 185 0.83333 0.00000 0.66667 | -0.29358 2.64221 0.29358 |
 | 186 0.83333 0.00000 0.83333 | 0.00000 2.93579 0.00000 |
 | 187 0.83333 0.16667 0.00000 | -1.17432 1.17432 1.76148 |
 | 188 0.83333 0.16667 0.16667 | -0.88074 1.46790 1.46790 |
 | 189 0.83333 0.16667 0.33333 | -0.58716 1.76148 1.17432 |
 | 190 0.83333 0.16667 0.50000 | -0.29358 2.05506 0.88074 |
 | 191 0.83333 0.16667 0.66667 | 0.00000 2.34863 0.58716 |
 | 192 0.83333 0.16667 0.83333 | 0.29358 2.64221 0.29358 |
 | 193 0.83333 0.33333 0.00000 | -0.88074 0.88074 2.05506 |
 | 194 0.83333 0.33333 0.16667 | -0.58716 1.17432 1.76148 |
 | 195 0.83333 0.33333 0.33333 | -0.29358 1.46790 1.46790 |
 | 196 0.83333 0.33333 0.50000 | 0.00000 1.76148 1.17432 |
 | 197 0.83333 0.33333 0.66667 | 0.29358 2.05506 0.88074 |
 | 198 0.83333 0.33333 0.83333 | 0.58716 2.34863 0.58716 |
 | 199 0.83333 0.50000 0.00000 | -0.58716 0.58716 2.34863 |
 | 200 0.83333 0.50000 0.16667 | -0.29358 0.88074 2.05506 |
 | 201 0.83333 0.50000 0.33333 | 0.00000 1.17432 1.76148 |
 | 202 0.83333 0.50000 0.50000 | 0.29358 1.46790 1.46790 |
 | 203 0.83333 0.50000 0.66667 | 0.58716 1.76148 1.17432 |
 | 204 0.83333 0.50000 0.83333 | 0.88074 2.05506 0.88074 |
 | 205 0.83333 0.66667 0.00000 | -0.29358 0.29358 2.64221 |
 | 206 0.83333 0.66667 0.16667 | 0.00000 0.58716 2.34863 |
 | 207 0.83333 0.66667 0.33333 | 0.29358 0.88074 2.05506 |
 | 208 0.83333 0.66667 0.50000 | 0.58716 1.17432 1.76148 |
 | 209 0.83333 0.66667 0.66667 | 0.88074 1.46790 1.46790 |
 | 210 0.83333 0.66667 0.83333 | 1.17432 1.76148 1.17432 |
 | 211 0.83333 0.83333 0.00000 | 0.00000 0.00000 2.93579 |
 | 212 0.83333 0.83333 0.16667 | 0.29358 0.29358 2.64221 |
 | 213 0.83333 0.83333 0.33333 | 0.58716 0.58716 2.34863 |
 | 214 0.83333 0.83333 0.50000 | 0.88074 0.88074 2.05506 |
 | 215 0.83333 0.83333 0.66667 | 1.17432 1.17432 1.76148 |
 | 216 0.83333 0.83333 0.83333 | 1.46790 1.46790 1.46790 |
 *----------------------------------------------------------------------------*
*---------------------------------- MAIN ------------------------------------*
 | Number of Wannier Functions : 4 |
 | Number of Objective Wannier Functions : 4 |
 | Number of input Bloch states : 4 |
 | Output verbosity (1=low, 5=high) : 2 |
 | 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 : 50000 |
 | Number of CG steps before reset : 5 |
 | Trial step length for line search : 2.000 |
 | Convergence tolerence : 0.100E-11 |
 | Convergence window : 4 |
 | 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 : F |
 | Write on-site energies <0n|H|0n> to file : F |
 | Use guiding centre to control phases : F |
 | Use phases for initial projections : F |
 *----------------------------------------------------------------------------*
 *-------------------------------- PLOTTING ----------------------------------*
 | Plotting interpolated bandstructure : T |
 | Number of K-path sections : 5 |
 | 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: X 0.500 0.000 0.500 |
 | From: X 0.500 0.000 0.500 To: U 0.625 0.250 0.625 |
 | From: U 0.625 0.250 0.625 To: K 0.375 0.375 0.750 |
 | From: K 0.375 0.375 0.750 To: G 0.000 0.000 0.000 |
 | From: G 0.000 0.000 0.000 To: L 0.500 0.500 0.500 |
 *----------------------------------------------------------------------------*
 | Plotting Hamiltonian in WF basis : T |
 *----------------------------------------------------------------------------*
 Time to read parameters 0.002 (sec)
*---------------------------------- K-MESH ----------------------------------*
 +----------------------------------------------------------------------------+
 | Distance to Nearest-Neighbour Shells |
 | ------------------------------------ |
 | Shell Distance (Ang^-1) Multiplicity |
 | ----- ----------------- ------------ |
 | 1 0.508494 8 |
 | 2 0.587159 6 |
 | 3 0.830368 12 |
 | 4 0.973693 24 |
 | 5 1.016989 8 |
 | 6 1.174317 6 |
 | 7 1.279683 24 |
 | 8 1.312927 24 |
 | 9 1.438239 24 |
 | 10 1.525483 32 |
 | 11 1.660736 12 |
 | 12 1.736839 48 |
 | 13 1.761476 30 |
 | 14 1.856759 24 |
 | 15 1.925129 24 |
 | 16 1.947385 24 |
 | 17 2.033977 8 |
 | 18 2.096576 48 |
 | 19 2.117031 24 |
 | 20 2.196947 48 |
 | 21 2.255026 72 |
 | 22 2.348635 6 |
 | 23 2.403051 24 |
 | 24 2.420917 48 |
 | 25 2.491103 36 |
 | 26 2.542472 56 |
 | 27 2.559365 24 |
 | 28 2.625854 24 |
 | 29 2.674635 72 |
 | 30 2.690699 48 |
 | 31 2.754018 24 |
 | 32 2.800569 48 |
 | 33 2.876478 24 |
 | 34 2.921078 72 |
 | 35 2.935794 30 |
 | 36 2.993934 72 |
 +----------------------------------------------------------------------------+
 | The b-vectors are chosen automatically |
 | Shell: 1 w_b 1.4503038 (Ang^2) |
 | The following shells are used: 1 |
 +----------------------------------------------------------------------------+
 | Shell # Nearest-Neighbours |
 | ----- -------------------- |
 | 1 8 |
 +----------------------------------------------------------------------------+
 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] |
 +----------------------------------------------------------------------------+
 | b_k Vectors (Ang^-1) and Weights (Ang^2) |
 | ---------------------------------------- |
 | No. b_k(x) b_k(y) b_k(z) w_b |
 | --- -------------------------------- -------- |
 | 1 0.293579 0.293579 -0.293579 1.450304 |
 | 2 0.293579 -0.293579 0.293579 1.450304 |
 | 3 -0.293579 0.293579 0.293579 1.450304 |
 | 4 0.293579 0.293579 0.293579 1.450304 |
 | 5 -0.293579 -0.293579 0.293579 1.450304 |
 | 6 -0.293579 0.293579 -0.293579 1.450304 |
 | 7 0.293579 -0.293579 -0.293579 1.450304 |
 | 8 -0.293579 -0.293579 -0.293579 1.450304 |
 +----------------------------------------------------------------------------+
 | b_k Directions (Ang^-1) |
 | ----------------------- |
 | No. x y z |
 | --- -------------------------------- |
 | 1 0.293579 0.293579 -0.293579 |
 | 2 0.293579 -0.293579 0.293579 |
 | 3 -0.293579 0.293579 0.293579 |
 | 4 0.293579 0.293579 0.293579 |
 +----------------------------------------------------------------------------+
Time to get kmesh 0.066 (sec)
 Time to project overlaps 0.002 (sec)
*------------------------------- WANNIERISE ---------------------------------*
 +--------------------------------------------------------------------+<-- CONV
 | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV
 +--------------------------------------------------------------------+<-- CONV
------------------------------------------------------------------------------
 Initial State
 WF centre and spread 1 ( 0.442474, 0.442474, 0.442474 ) 0.85132789
 WF centre and spread 2 ( 0.442474, -0.442474, -0.442474 ) 0.85132789
 WF centre and spread 3 ( -0.442474, 0.442474, -0.442474 ) 0.85132788
 WF centre and spread 4 ( -0.442474, -0.442474, 0.442474 ) 0.85132788
 Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 3.40531153
0 0.341E+01 0.0000000000 3.4053115297 0.00 <-- CONV
 O_D= 0.4065536 O_OD= 0.4186894 O_TOT= 3.4053115 <-- SPRD
 ------------------------------------------------------------------------------
 Cycle: 1
 WF centre and spread 1 ( 0.444185, 0.444185, 0.444185 ) 0.75267578
 WF centre and spread 2 ( 0.444185, -0.444185, -0.444185 ) 0.75267578
 WF centre and spread 3 ( -0.444185, 0.444185, -0.444185 ) 0.75267577
 WF centre and spread 4 ( -0.444185, -0.444185, 0.444185 ) 0.75267578
 Sum of centres and spreads ( -0.000000, 0.000000, 0.000000 ) 3.01070312
1 -0.395E+00 0.2341027568 3.0107031160 0.00 <-- CONV
 O_D= 0.0621592 O_OD= 0.3684754 O_TOT= 3.0107031 <-- SPRD
 Delta: O_D= -0.3443944E+00 O_OD= -0.5021402E-01 O_TOT= -0.3946084E+00 <-- DLTA
 ------------------------------------------------------------------------------
 Cycle: 10
 WF centre and spread 1 ( 0.445866, 0.445866, 0.445866 ) 0.72922811
 WF centre and spread 2 ( 0.445866, -0.445866, -0.445866 ) 0.72922812
 WF centre and spread 3 ( -0.445866, 0.445866, -0.445866 ) 0.72922811
 WF centre and spread 4 ( -0.445866, -0.445866, 0.445866 ) 0.72922811
 Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691245
10 -0.162E-05 0.0007263236 2.9169124499 0.03 <-- CONV
 O_D= 0.0000002 O_OD= 0.3368437 O_TOT= 2.9169124 <-- SPRD
 Delta: O_D= -0.4158265E-06 O_OD= -0.1200595E-05 O_TOT= -0.1616422E-05 <-- DLTA
 ------------------------------------------------------------------------------
 Cycle: 20
 WF centre and spread 1 ( 0.445875, 0.445875, 0.445875 ) 0.72922785
 WF centre and spread 2 ( 0.445875, -0.445875, -0.445875 ) 0.72922785
 WF centre and spread 3 ( -0.445875, 0.445875, -0.445875 ) 0.72922784
 WF centre and spread 4 ( -0.445875, -0.445875, 0.445875 ) 0.72922784
 Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691139
20 -0.308E-12 0.0000022505 2.9169113856 0.07 <-- CONV
 O_D= 0.0000000 O_OD= 0.3368428 O_TOT= 2.9169114 <-- SPRD
 Delta: O_D= -0.1817165E-12 O_OD= -0.1262324E-12 O_TOT= -0.3077538E-12 <-- DLTA
 ------------------------------------------------------------------------------
 Cycle: 30
 WF centre and spread 1 ( 0.445875, 0.445875, 0.445875 ) 0.72922785
 WF centre and spread 2 ( 0.445875, -0.445875, -0.445875 ) 0.72922785
 WF centre and spread 3 ( -0.445875, 0.445875, -0.445875 ) 0.72922784
 WF centre and spread 4 ( -0.445875, -0.445875, 0.445875 ) 0.72922784
 Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691139
30 -0.293E-13 0.0000004327 2.9169113856 0.09 <-- CONV
 O_D= 0.0000000 O_OD= 0.3368428 O_TOT= 2.9169114 <-- SPRD
 Delta: O_D= -0.1447568E-13 O_OD= -0.1498801E-13 O_TOT= -0.2930989E-13 <-- DLTA
 ------------------------------------------------------------------------------
 <<< Delta < 1.000E-12 over 4 iterations >>>
 <<< Wannierisation convergence criteria satisfied >>>
Final State
 WF centre and spread 1 ( 0.445875, 0.445875, 0.445875 ) 0.72922785
 WF centre and spread 2 ( 0.445875, -0.445875, -0.445875 ) 0.72922785
 WF centre and spread 3 ( -0.445875, 0.445875, -0.445875 ) 0.72922784
 WF centre and spread 4 ( -0.445875, -0.445875, 0.445875 ) 0.72922784
 Sum of centres and spreads ( -0.000000, -0.000000, 0.000000 ) 2.91691139
Spreads (Ang^2) Omega I = 2.580068550
 ================ Omega D = 0.000000000
 Omega OD = 0.336842836
 Final Spread (Ang^2) Omega Total = 2.916911386
 ------------------------------------------------------------------------------
Writing checkpoint file diamond.chk... done
Time for wannierise 0.100 (sec)
 *---------------------------------------------------------------------------*
 | PLOTTING |
 *---------------------------------------------------------------------------*
Calculating interpolated band-structure
Time to calculate interpolated band structure 0.109 (sec)
Time for plotting 0.206 (sec)
 Total Execution Time 0.375 (sec)
*===========================================================================*
 | TIMING INFORMATION |
 *===========================================================================*
 | Tag Ncalls Time (s)|
 |---------------------------------------------------------------------------|
 |kmesh: get : 2 0.133|
 |kmesh: write : 1 0.007|
 |overlap: allocate : 1 0.000|
 |wann: main : 1 0.099|
 |plot: main : 1 0.206|
 *---------------------------------------------------------------------------*
All done: wannier90 exiting