+---------------------------------------------------+ | | | 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 11Jun2024 at 23:03:39 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 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 14.318476 0.000000 0.000000 a_2 0.000000 14.318476 0.000000 a_3 0.000000 0.000000 14.318476 Unit Cell Volume: 2935.55604 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 0.438817 0.000000 0.000000 b_2 0.000000 0.438817 0.000000 b_3 0.000000 0.000000 0.438817 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Zn 1 0.35007 0.35007 0.35007 | 5.01247 5.01247 5.01247 | | Zn 2 0.64993 0.64993 0.35007 | 9.30601 9.30601 5.01247 | | Zn 3 0.35007 0.64993 0.64993 | 5.01247 9.30601 9.30601 | | Zn 4 0.64993 0.35007 0.64993 | 9.30601 5.01247 9.30601 | | Zn 5 0.64993 0.64993 0.64993 | 9.30601 9.30601 9.30601 | | Zn 6 0.35007 0.35007 0.64993 | 5.01247 5.01247 9.30601 | | Zn 7 0.64993 0.35007 0.35007 | 9.30601 5.01247 5.01247 | | Zn 8 0.35007 0.64993 0.35007 | 5.01247 9.30601 5.01247 | | Zn 9 0.50000 0.34926 0.41743 | 7.15924 5.00088 5.97697 | | Zn 10 0.50000 0.65074 0.41743 | 7.15924 9.31760 5.97697 | | Zn 11 0.50000 0.65074 0.58257 | 7.15924 9.31760 8.34150 | | Zn 12 0.50000 0.34926 0.58257 | 7.15924 5.00088 8.34150 | | Zn 13 0.58257 0.50000 0.34926 | 8.34150 7.15924 5.00088 | | Zn 14 0.58257 0.50000 0.65074 | 8.34150 7.15924 9.31760 | | Zn 15 0.34926 0.41743 0.50000 | 5.00088 5.97697 7.15924 | | Zn 16 0.65074 0.58257 0.50000 | 9.31760 8.34150 7.15924 | | Zn 17 0.34926 0.58257 0.50000 | 5.00088 8.34150 7.15924 | | Zn 18 0.65074 0.41743 0.50000 | 9.31760 5.97697 7.15924 | | Zn 19 0.41743 0.50000 0.65074 | 5.97697 7.15924 9.31760 | | Zn 20 0.41743 0.50000 0.34926 | 5.97697 7.15924 5.00088 | | Zn 21 0.08592 0.15351 0.00000 | 1.23021 2.19803 0.00000 | | Zn 22 0.91408 0.15351 0.00000 | 13.08826 2.19803 0.00000 | | Zn 23 0.00000 0.91408 0.15351 | 0.00000 13.08826 2.19803 | | Zn 24 0.08592 0.84649 0.00000 | 1.23021 12.12044 0.00000 | | Zn 25 0.84649 0.00000 0.91408 | 12.12044 0.00000 13.08826 | | Zn 26 0.18225 0.40770 0.14988 | 2.60959 5.83768 2.14602 | | Zn 27 0.81775 0.59230 0.14988 | 11.70888 8.48080 2.14602 | | Zn 28 0.18225 0.59230 0.85012 | 2.60959 8.48080 12.17245 | | Zn 29 0.14988 0.18225 0.40770 | 2.14602 2.60959 5.83768 | | Zn 30 0.81775 0.40770 0.85012 | 11.70888 5.83768 12.17245 | | Zn 31 0.85012 0.81775 0.40770 | 12.17245 11.70888 5.83768 | | Zn 32 0.14988 0.81775 0.59230 | 2.14602 11.70888 8.48080 | | Zn 33 0.85012 0.18225 0.59230 | 12.17245 2.60959 8.48080 | | Zn 34 0.40770 0.14988 0.18225 | 5.83768 2.14602 2.60959 | | Zn 35 0.59230 0.85012 0.18225 | 8.48080 12.17245 2.60959 | | Zn 36 0.40770 0.85012 0.81775 | 5.83768 12.17245 11.70888 | | Zn 37 0.59230 0.14988 0.81775 | 8.48080 2.14602 11.70888 | | Zn 38 0.81775 0.59230 0.85012 | 11.70888 8.48080 12.17245 | | Zn 39 0.18225 0.40770 0.85012 | 2.60959 5.83768 12.17245 | | Zn 40 0.81775 0.40770 0.14988 | 11.70888 5.83768 2.14602 | | Zn 41 0.85012 0.81775 0.59230 | 12.17245 11.70888 8.48080 | | Zn 42 0.18225 0.59230 0.14988 | 2.60959 8.48080 2.14602 | | Zn 43 0.14988 0.18225 0.59230 | 2.14602 2.60959 8.48080 | | Zn 44 0.85012 0.18225 0.40770 | 12.17245 2.60959 5.83768 | | Zn 45 0.14988 0.81775 0.40770 | 2.14602 11.70888 5.83768 | | Zn 46 0.59230 0.85012 0.81775 | 8.48080 12.17245 11.70888 | | Zn 47 0.40770 0.14988 0.81775 | 5.83768 2.14602 11.70888 | | Zn 48 0.59230 0.14988 0.18225 | 8.48080 2.14602 2.60959 | | Zn 49 0.40770 0.85012 0.18225 | 5.83768 12.17245 2.60959 | | Zn 50 0.50000 0.00000 0.90940 | 7.15924 0.00000 13.02127 | | Zn 51 0.50000 0.00000 0.09060 | 7.15924 0.00000 1.29720 | | Zn 52 0.35046 0.30746 0.09257 | 5.01799 4.40234 1.32548 | | Zn 53 0.64954 0.69254 0.09257 | 9.30048 9.91613 1.32548 | | Zn 54 0.35046 0.69254 0.90743 | 5.01799 9.91613 12.99300 | | Zn 55 0.09257 0.35046 0.30746 | 1.32548 5.01799 4.40234 | | Zn 56 0.64954 0.30746 0.90743 | 9.30048 4.40234 12.99300 | | Zn 57 0.90743 0.64954 0.30746 | 12.99300 9.30048 4.40234 | | Zn 58 0.09257 0.64954 0.69254 | 1.32548 9.30048 9.91613 | | Zn 59 0.90743 0.35046 0.69254 | 12.99300 5.01799 9.91613 | | Zn 60 0.30746 0.09257 0.35046 | 4.40234 1.32548 5.01799 | | Zn 61 0.69254 0.90743 0.35046 | 9.91613 12.99300 5.01799 | | Zn 62 0.30746 0.90743 0.64954 | 4.40234 12.99300 9.30048 | | Zn 63 0.69254 0.09257 0.64954 | 9.91613 1.32548 9.30048 | | Zn 64 0.64954 0.69254 0.90743 | 9.30048 9.91613 12.99300 | | Zn 65 0.35046 0.30746 0.90743 | 5.01799 4.40234 12.99300 | | Zn 66 0.64954 0.30746 0.09257 | 9.30048 4.40234 1.32548 | | Zn 67 0.90743 0.64954 0.69254 | 12.99300 9.30048 9.91613 | | Zn 68 0.35046 0.69254 0.09257 | 5.01799 9.91613 1.32548 | | Zn 69 0.09257 0.35046 0.69254 | 1.32548 5.01799 9.91613 | | Zn 70 0.90743 0.35046 0.30746 | 12.99300 5.01799 4.40234 | | Zn 71 0.09257 0.64954 0.30746 | 1.32548 9.30048 4.40234 | | Zn 72 0.69254 0.90743 0.64954 | 9.91613 12.99300 9.30048 | | Zn 73 0.30746 0.09257 0.64954 | 4.40234 1.32548 9.30048 | | Zn 74 0.69254 0.09257 0.35046 | 9.91613 1.32548 5.01799 | | Zn 75 0.30746 0.90743 0.35046 | 4.40234 12.99300 5.01799 | | Zn 76 0.23153 0.50000 0.31325 | 3.31512 7.15924 4.48523 | | Zn 77 0.23153 0.50000 0.68675 | 3.31512 7.15924 9.83325 | | Zn 78 0.50000 0.68675 0.76847 | 7.15924 9.83325 11.00335 | | Zn 79 0.50000 0.31325 0.76847 | 7.15924 4.48523 11.00335 | | Zn 80 0.76847 0.50000 0.68675 | 11.00335 7.15924 9.83325 | | Zn 81 0.76847 0.50000 0.31325 | 11.00335 7.15924 4.48523 | | Zn 82 0.68675 0.76847 0.50000 | 9.83325 11.00335 7.15924 | | Zn 83 0.31325 0.23153 0.50000 | 4.48523 3.31512 7.15924 | | Zn 84 0.68675 0.23153 0.50000 | 9.83325 3.31512 7.15924 | | Zn 85 0.31325 0.76847 0.50000 | 4.48523 11.00335 7.15924 | | Zn 86 0.50000 0.31325 0.23153 | 7.15924 4.48523 3.31512 | | Zn 87 0.50000 0.68675 0.23153 | 7.15924 9.83325 3.31512 | | Zn 88 0.35839 0.50000 0.81654 | 5.13159 7.15924 11.69161 | | Zn 89 0.18346 0.35839 0.50000 | 2.62686 5.13159 7.15924 | | Zn 90 0.64161 0.50000 0.81654 | 9.18689 7.15924 11.69161 | | Zn 91 0.81654 0.35839 0.50000 | 11.69161 5.13159 7.15924 | | Zn 92 0.50000 0.18346 0.35839 | 7.15924 2.62686 5.13159 | | Zn 93 0.50000 0.81654 0.35839 | 7.15924 11.69161 5.13159 | | Zn 94 0.64161 0.50000 0.18346 | 9.18689 7.15924 2.62686 | | Zn 95 0.81654 0.64161 0.50000 | 11.69161 9.18689 7.15924 | | Zn 96 0.35839 0.50000 0.18346 | 5.13159 7.15924 2.62686 | | Zn 97 0.18346 0.64161 0.50000 | 2.62686 9.18689 7.15924 | | Zn 98 0.50000 0.81654 0.64161 | 7.15924 11.69161 9.18689 | | Zn 99 0.50000 0.18346 0.64161 | 7.15924 2.62686 9.18689 | | Zn 100 0.00000 0.50000 0.20396 | 0.00000 7.15924 2.92046 | | Zn 101 0.00000 0.50000 0.79604 | 0.00000 7.15924 11.39801 | | Zn 102 0.20396 0.00000 0.50000 | 2.92046 0.00000 7.15924 | | Zn 103 0.50000 0.20396 0.00000 | 7.15924 2.92046 0.00000 | | Zn 104 0.18395 0.30592 0.00000 | 2.63381 4.38024 0.00000 | | Zn 105 0.18395 0.69408 0.00000 | 2.63381 9.93823 0.00000 | | Zn 106 0.00000 0.81605 0.30592 | 0.00000 11.68466 4.38024 | | Zn 107 0.00000 0.81605 0.69408 | 0.00000 11.68466 9.93823 | | Zn 108 0.30592 0.00000 0.18395 | 4.38024 0.00000 2.63381 | | Zn 109 0.81605 0.69408 0.00000 | 11.68466 9.93823 0.00000 | | Zn 110 0.81605 0.30592 0.00000 | 11.68466 4.38024 0.00000 | | Zn 111 0.30592 0.00000 0.81605 | 4.38024 0.00000 11.68466 | | Zn 112 0.50000 0.41305 0.08720 | 7.15924 5.91418 1.24855 | | Zn 113 0.50000 0.58695 0.08720 | 7.15924 8.40429 1.24855 | | Zn 114 0.50000 0.41305 0.91280 | 7.15924 5.91418 13.06993 | | Zn 115 0.08720 0.50000 0.58695 | 1.24855 7.15924 8.40429 | | Zn 116 0.91280 0.50000 0.58695 | 13.06993 7.15924 8.40429 | | Zn 117 0.58695 0.08720 0.50000 | 8.40429 1.24855 7.15924 | | Zn 118 0.50000 0.58695 0.91280 | 7.15924 8.40429 13.06993 | | Zn 119 0.91280 0.50000 0.41305 | 13.06993 7.15924 5.91418 | | Zn 120 0.08720 0.50000 0.41305 | 1.24855 7.15924 5.91418 | | Zn 121 0.58695 0.91280 0.50000 | 8.40429 13.06993 7.15924 | | Zn 122 0.41305 0.08720 0.50000 | 5.91418 1.24855 7.15924 | | Zn 123 0.41305 0.91280 0.50000 | 5.91418 13.06993 7.15924 | | Zn 124 0.00000 0.08592 0.15351 | 0.00000 1.23021 2.19803 | | Zn 125 0.00000 0.91408 0.84649 | 0.00000 13.08826 12.12044 | | Zn 126 0.00000 0.08592 0.84649 | 0.00000 1.23021 12.12044 | | Zn 127 0.00000 0.09060 0.50000 | 0.00000 1.29720 7.15924 | | Zn 128 0.00000 0.90940 0.50000 | 0.00000 13.02127 7.15924 | | Zn 129 0.00000 0.18395 0.69408 | 0.00000 2.63381 9.93823 | | Zn 130 0.00000 0.18395 0.30592 | 0.00000 2.63381 4.38024 | | Zn 131 0.15351 0.00000 0.08592 | 2.19803 0.00000 1.23021 | | Zn 132 0.15351 0.00000 0.91408 | 2.19803 0.00000 13.08826 | | Zn 133 0.84649 0.00000 0.08592 | 12.12044 0.00000 1.23021 | | Zn 134 0.79604 0.00000 0.50000 | 11.39801 0.00000 7.15924 | | Zn 135 0.69408 0.00000 0.81605 | 9.93823 0.00000 11.68466 | | Zn 136 0.69408 0.00000 0.18395 | 9.93823 0.00000 2.63381 | | Zn 137 0.91408 0.84649 0.00000 | 13.08826 12.12044 0.00000 | | Zn 138 0.90940 0.50000 0.00000 | 13.02127 7.15924 0.00000 | | Zn 139 0.09060 0.50000 0.00000 | 1.29720 7.15924 0.00000 | | Zn 140 0.50000 0.79604 0.00000 | 7.15924 11.39801 0.00000 | | Mg 1 0.31395 0.11538 0.00000 | 4.49535 1.65205 0.00000 | | Mg 2 0.68605 0.88462 0.00000 | 9.82312 12.66642 0.00000 | | Mg 3 0.11538 0.00000 0.68605 | 1.65205 0.00000 9.82312 | | Mg 4 0.31395 0.88462 0.00000 | 4.49535 12.66642 0.00000 | | Mg 5 0.00000 0.31395 0.88462 | 0.00000 4.49535 12.66642 | | Mg 6 0.11538 0.00000 0.31395 | 1.65205 0.00000 4.49535 | | Mg 7 0.16044 0.83956 0.83956 | 2.29729 12.02119 12.02119 | | Mg 8 0.83956 0.83956 0.16044 | 12.02119 12.02119 2.29729 | | Mg 9 0.16044 0.16044 0.16044 | 2.29729 2.29729 2.29729 | | Mg 10 0.83956 0.16044 0.83956 | 12.02119 2.29729 12.02119 | | Mg 11 0.83956 0.83956 0.83956 | 12.02119 12.02119 12.02119 | | Mg 12 0.16044 0.16044 0.83956 | 2.29729 2.29729 12.02119 | | Mg 13 0.83956 0.16044 0.16044 | 12.02119 2.29729 2.29729 | | Mg 14 0.16044 0.83956 0.16044 | 2.29729 12.02119 2.29729 | | Mg 15 0.25859 0.25859 0.25859 | 3.70266 3.70266 3.70266 | | Mg 16 0.25859 0.74141 0.74141 | 3.70266 10.61582 10.61582 | | Mg 17 0.74141 0.25859 0.74141 | 10.61582 3.70266 10.61582 | | Mg 18 0.74141 0.74141 0.25859 | 10.61582 10.61582 3.70266 | | Mg 19 0.74141 0.25859 0.25859 | 10.61582 3.70266 3.70266 | | Mg 20 0.74141 0.74141 0.74141 | 10.61582 10.61582 10.61582 | | Mg 21 0.25859 0.25859 0.74141 | 3.70266 3.70266 10.61582 | | Mg 22 0.25859 0.74141 0.25859 | 3.70266 10.61582 3.70266 | | Mg 23 0.00000 0.31395 0.11538 | 0.00000 4.49535 1.65205 | | Mg 24 0.00000 0.68605 0.11538 | 0.00000 9.82312 1.65205 | | Mg 25 0.00000 0.68605 0.88462 | 0.00000 9.82312 12.66642 | | Mg 26 0.88462 0.00000 0.68605 | 12.66642 0.00000 9.82312 | | Mg 27 0.88462 0.00000 0.31395 | 12.66642 0.00000 4.49535 | | Mg 28 0.68605 0.11538 0.00000 | 9.82312 1.65205 0.00000 | | Hf 1 0.00000 0.30181 0.50000 | 0.00000 4.32143 7.15924 | | Hf 2 0.00000 0.69819 0.50000 | 0.00000 9.99704 7.15924 | | Hf 3 0.50000 0.00000 0.30181 | 7.15924 0.00000 4.32143 | | Hf 4 0.50000 0.00000 0.69819 | 7.15924 0.00000 9.99704 | | Hf 5 0.69819 0.50000 0.00000 | 9.99704 7.15924 0.00000 | | Hf 6 0.30181 0.50000 0.00000 | 4.32143 7.15924 0.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 4 x 4 x 4 Total points = 64 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 1164 | | Number of Objective Wannier Functions : 1164 | | Number of input Bloch states : 1400 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Optimisation (0=memory, 3=speed) : 3 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : T | | Using Gamma-only branch of algorithms : F | | Wavefunction (UNK) file-type : unformatted | | Wavefunction spin channel : up | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 300 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : -1 | | Iterations between writing output : 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 : F | | Use phases for initial projections : F | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 100 | | Mixing ratio : 0.600 | | Convergence tolerence : 1.000E-10 | | Convergence window : 3 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting Wannier functions : T | | Size of supercell for plotting : 1x 1x 1 | | Plotting mode (molecule or crystal) : crystal | | Plotting format : xcrysden | *----------------------------------------------------------------------------* | 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 0.500 0.000 | | From: X 0.500 0.500 0.000 To: M 0.500 0.750 0.250 | | From: M 0.500 0.750 0.250 To: G 0.000 0.500 0.000 | | From: G 0.000 0.500 0.000 To: R 0.000 0.000 0.000 | | From: R 0.000 0.000 0.000 To: X 0.000 0.500 -0.500 | *----------------------------------------------------------------------------* Time to read parameters 0.014 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.109704 6 | | 2 0.155145 12 | | 3 0.190013 8 | | 4 0.219408 6 | | 5 0.245306 24 | | 6 0.268719 24 | | 7 0.310290 12 | | 8 0.329112 30 | | 9 0.346915 24 | | 10 0.363848 24 | | 11 0.380026 8 | | 12 0.395544 24 | | 13 0.410475 48 | | 14 0.438817 6 | | 15 0.452322 48 | | 16 0.465435 36 | | 17 0.478189 24 | | 18 0.490612 24 | | 19 0.502728 48 | | 20 0.514558 24 | | 21 0.537438 24 | | 22 0.548521 30 | | 23 0.559384 72 | | 24 0.570040 32 | | 25 0.590775 72 | | 26 0.600874 48 | | 27 0.620580 12 | | 28 0.630202 48 | | 29 0.639680 48 | | 30 0.649019 48 | | 31 0.658225 30 | | 32 0.667304 24 | | 33 0.676262 72 | | 34 0.693830 24 | | 35 0.702449 96 | | 36 0.710964 48 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | +----------------------------------------------------------------------------+ | 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 0.000000 0.000000 0.109704 41.545485 | | 2 0.000000 0.109704 0.000000 41.545485 | | 3 0.109704 0.000000 0.000000 41.545485 | | 4 0.000000 0.000000 -0.109704 41.545485 | | 5 0.000000 -0.109704 0.000000 41.545485 | | 6 -0.109704 0.000000 0.000000 41.545485 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.109704 | | 2 0.000000 0.109704 0.000000 | | 3 0.109704 0.000000 0.000000 | +----------------------------------------------------------------------------+ Time to get kmesh 0.024 (sec) *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 23931.47 Mb | | Wannierise: 22883.33 Mb | | plot_wannier: 22883.33 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to write kmesh 0.038 (sec) Exiting... ZnMgHf_m1.nnkp written.