+---------------------------------------------------+ | | | 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