1 2 +---------------------------------------------------+ 3 | | 4 | WANNIER90 | 5 | | 6 +---------------------------------------------------+ 7 | | 8 | Welcome to the Maximally-Localized | 9 | Generalized Wannier Functions code | 10 | http://www.wannier.org | 11 | | 12 | Wannier90 v2.x Authors: | 13 | Arash A. Mostofi (Imperial College London) | 14 | Giovanni Pizzi (EPFL) | 15 | Ivo Souza (Universidad del Pais Vasco) | 16 | Jonathan R. Yates (University of Oxford) | 17 | | 18 | Wannier90 Contributors: | 19 | Young-Su Lee (KIST, S. Korea) | 20 | Matthew Shelley (Imperial College London) | 21 | Nicolas Poilvert (Penn State University) | 22 | Raffaello Bianco (Paris 6 and CNRS) | 23 | Gabriele Sclauzero (ETH Zurich) | 24 | David Strubbe (MIT, USA) | 25 | Rei Sakuma (Lund University, Sweden) | 26 | Yusuke Nomura (U. Tokyo, Japan) | 27 | Takashi Koretsune (Riken, Japan) | 28 | Yoshiro Nohara (ASMS Co. Ltd., Japan) | 29 | Ryotaro Arita (Riken, Japan) | 30 | Lorenzo Paulatto (UPMC Paris) | 31 | Florian Thole (ETH Zurich) | 32 | Pablo Garcia Fernandez (Unican, Spain) | 33 | Dominik Gresch (ETH Zurich) | 34 | Samuel Ponce (University of Oxford) | 35 | Marco Gibertini (EPFL) | 36 | Christian Stieger (ETHZ, CH) | 37 | Stepan Tsirkin (Universidad del Pais Vasco) | 38 | | 39 | Wannier77 Authors: | 40 | Nicola Marzari (EPFL) | 41 | Ivo Souza (Universidad del Pais Vasco) | 42 | David Vanderbilt (Rutgers University) | 43 | | 44 | Please cite | 45 | | 46 | [ref] "An updated version of Wannier90: | 47 | A Tool for Obtaining Maximally Localised | 48 | Wannier Functions", A. A. Mostofi, | 49 | J. R. Yates, G. Pizzi, Y. S. Lee, | 50 | I. Souza, D. Vanderbilt and N. Marzari, | 51 | Comput. Phys. Commun. 185, 2309 (2014) | 52 | http://dx.doi.org/10.1016/j.cpc.2014.05.003| 53 | | 54 | in any publications arising from the use of | 55 | this code. For the method please cite | 56 | | 57 | [ref] "Maximally Localized Generalised Wannier | 58 | Functions for Composite Energy Bands" | 59 | N. Marzari and D. Vanderbilt | 60 | Phys. Rev. B 56 12847 (1997) | 61 | | 62 | [ref] "Maximally Localized Wannier Functions | 63 | for Entangled Energy Bands" | 64 | I. Souza, N. Marzari and D. Vanderbilt | 65 | Phys. Rev. B 65 035109 (2001) | 66 | | 67 | | 68 | Copyright (c) 1996-2017 | 69 | Arash A. Mostofi, Jonathan R. Yates, | 70 | Young-Su Lee, Giovanni Pizzi, Ivo Souza, | 71 | David Vanderbilt and Nicola Marzari | 72 | | 73 | Release: 2.1.0 13th January 2017 | 74 | | 75 | This program is free software; you can | 76 | redistribute it and/or modify it under the terms | 77 | of the GNU General Public License as published by | 78 | the Free Software Foundation; either version 2 of | 79 | the License, or (at your option) any later version| 80 | | 81 | This program is distributed in the hope that it | 82 | will be useful, but WITHOUT ANY WARRANTY; without | 83 | even the implied warranty of MERCHANTABILITY or | 84 | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | 85 | General Public License for more details. | 86 | | 87 | You should have received a copy of the GNU General| 88 | Public License along with this program; if not, | 89 | write to the Free Software Foundation, Inc., | 90 | 675 Mass Ave, Cambridge, MA 02139, USA. | 91 | | 92 +---------------------------------------------------+ 93 | Execution started on 3Jan2018 at 14:37:31 | 94 +---------------------------------------------------+ 95 96 ****************************************************************************** 97 * -> Using CODATA 2006 constant values * 98 * (http://physics.nist.gov/cuu/Constants/index.html) * 99 * -> Using Bohr value from CODATA * 100 ****************************************************************************** 101 102 103 Running in serial (with parallel executable) 104 105 ------ 106 SYSTEM 107 ------ 108 109 Lattice Vectors (Ang) 110 a_1 4.457000 0.000000 0.000000 111 a_2 -2.228500 3.859875 0.000000 112 a_3 0.000000 0.000000 5.958118 113 114 Unit Cell Volume: 102.50026 (Ang^3) 115 116 Reciprocal-Space Vectors (Ang^-1) 117 b_1 1.409734 0.813910 0.000000 118 b_2 0.000000 1.627821 0.000000 119 b_3 0.000000 0.000000 1.054559 120 121 *----------------------------------------------------------------------------* 122 | Site Fractional Coordinate Cartesian Coordinate (Ang) | 123 +----------------------------------------------------------------------------+ 124 | Te 1 0.27404 0.27404 0.00000 | 0.61069 1.05774 0.00000 | 125 | Te 2 -0.27404 0.00000 0.33333 | -1.22138 0.00000 1.98604 | 126 | Te 3 0.00000 -0.27404 0.66667 | 0.61069 -1.05774 3.97208 | 127 *----------------------------------------------------------------------------* 128 129 130 *-------------------------------- POSTW90 -----------------------------------* 131 | Number of Wannier Functions : 9 | 132 | Number of electrons per state : 2 | 133 | Scissor shift applied to conduction bands : 0.000 | 134 | Number of valence bands : not defined | 135 | Fermi energy : 5 steps from 2.000 to 10.000 eV | 136 | Output verbosity (1=low, 5=high) : 1 | 137 | Timing Level (1=low, 5=high) : 1 | 138 | Optimisation (0=memory, 3=speed) : 3 | 139 | Length Unit : Ang | 140 *----------------------------------------------------------------------------* 141 *------------------------ Global Smearing Parameters ------------------------* 142 | Adaptive width smearing : T | 143 | Adaptive smearing factor : 1.414 | 144 | Maximum allowed smearing width (eV) : 1.000 | 145 | Smearing Function Gaussian | 146 | Global interpolation k-points defined : F | 147 *----------------------------------------------------------------------------* 148 *----------------------------------------------------------------------------* 149 *--------------------------------- GYROTROPIC ------------------------------ 150 | Compute Gyrotropic properties : T | 151 | gyrotropic_task : -c-dos-d0-dw-k-noa | 152 | calculate the D tensor : T | 153 | calculate the tildeD tensor : T | 154 | calculate the C tensor : T | 155 | calculate the K tensor : T | 156 | calculate the interbad natural optical act : T | 157 | calculate the density of states : T | 158 | Lower frequency for tildeD,NOA : 0.000 | 159 | Upper frequency : 0.100 | 160 | Step size for frequency : 0.050 | 161 | Upper eigenvalue : 8.667 | 162 | Using local smearing parameters | 163 | Fixed width smearing : T | 164 | Smearing width : 0.100 | 165 | Smearing Function Gaussian | 166 | degen_thresh : 0.001 | 167 | Grid size : 5 x 5 x 5 | 168 | Adaptive refinement : not | 169 *----------------------------------------------------------------------------* 170 Time to read parameters 0.004 (sec) 171 172 *---------------------------------- K-MESH ----------------------------------* 173 +----------------------------------------------------------------------------+ 174 | Distance to Nearest-Neighbour Shells | 175 | ------------------------------------ | 176 | Shell Distance (Ang^-1) Multiplicity | 177 | ----- ----------------- ------------ | 178 | 1 0.527279 2 | 179 | 2 0.813910 6 | 180 | 3 0.969780 12 | 181 | 4 1.054559 2 | 182 | 5 1.332120 12 | 183 | 6 1.409734 6 | 184 | 7 1.505116 12 | 185 | 8 1.581838 2 | 186 | 9 1.627821 6 | 187 | 10 1.711089 12 | 188 | 11 1.760524 12 | 189 | 12 1.778950 12 | 190 +----------------------------------------------------------------------------+ 191 | The b-vectors are chosen automatically | 192 | The following shells are used: 1, 2 | 193 +----------------------------------------------------------------------------+ 194 | Shell # Nearest-Neighbours | 195 | ----- -------------------- | 196 | 1 2 | 197 | 2 6 | 198 +----------------------------------------------------------------------------+ 199 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | 200 +----------------------------------------------------------------------------+ 201 | b_k Vectors (Ang^-1) and Weights (Ang^2) | 202 | ---------------------------------------- | 203 | No. b_k(x) b_k(y) b_k(z) w_b | 204 | --- -------------------------------- -------- | 205 | 1 0.000000 0.000000 0.527279 1.798409 | 206 | 2 0.000000 0.000000 -0.527279 1.798409 | 207 | 3 0.000000 0.813910 0.000000 0.503183 | 208 | 4 0.704867 0.406955 0.000000 0.503183 | 209 | 5 0.000000 -0.813910 0.000000 0.503183 | 210 | 6 0.704867 -0.406955 0.000000 0.503183 | 211 | 7 -0.704867 -0.406955 0.000000 0.503183 | 212 | 8 -0.704867 0.406955 0.000000 0.503183 | 213 +----------------------------------------------------------------------------+ 214 | b_k Directions (Ang^-1) | 215 | ----------------------- | 216 | No. x y z | 217 | --- -------------------------------- | 218 | 1 0.000000 0.000000 0.527279 | 219 | 2 0.000000 0.813910 0.000000 | 220 | 3 0.704867 0.406955 0.000000 | 221 | 4 0.704867 -0.406955 0.000000 | 222 +----------------------------------------------------------------------------+ 223 224 Time to get kmesh 0.008 (sec) 225 Reading restart information from file Te.chk : 226 written on 3Jan2018 at 14:37:30 ... done 227 228 229 Time to read and process 0.004 (sec) 230 231 Reading overlaps from Te.mmn in get_AA_R : Created on 3Jan2018 at 14:37:27 232 233 Reading overlaps from Te.mmn in get_BB_R : Created on 3Jan2018 at 14:37:27 234 235 Reading uHu overlaps from Te.uHu in get_CC_R: Created 236 237 238 Properties calculated in module g y r o t r o p i c 239 ------------------------------------------ 240 241 * D-tensor --- Eq.2 of TAS17 242 243 * density of states 244 245 * K-tensor --- Eq.3 of TAS17 246 * excluding spin component 247 248 * Dw-tensor --- Eq.12 of TAS17 249 250 * C-tensor --- Eq.B6 of TAS17 251 252 * gamma-tensor of NOA --- Eq.C12 of TAS17 253 * excluding spin component 254 255 Interpolation grid: 5 5 5 256 257 * Te-gyrotropic-K_orb.dat 258 259 * Te-gyrotropic-D.dat 260 261 * Te-gyrotropic-tildeD.dat 262 263 * Te-gyrotropic-C.dat 264 265 * Te-gyrotropic-NOA_orb.dat 266 267 * Te-gyrotropic-DOS.dat 268 269 Total Execution Time 0.152 (sec) 270 271 *===========================================================================* 272 | TIMING INFORMATION | 273 *===========================================================================* 274 | Tag Ncalls Time (s)| 275 |---------------------------------------------------------------------------| 276 |kmesh: get : 1 0.008| 277 *---------------------------------------------------------------------------* 278 279 280 All done: postw90 exiting 281