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 10Nov2017 at 16:13:06 | 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 parallel on 12 CPUs 104 105 106 ------ 107 SYSTEM 108 ------ 109 110 Lattice Vectors (Ang) 111 a_1 4.457000 0.000000 0.000000 112 a_2 -2.228500 3.859875 0.000000 113 a_3 0.000000 0.000000 5.958118 114 115 Unit Cell Volume: 102.50026 (Ang^3) 116 117 Reciprocal-Space Vectors (Ang^-1) 118 b_1 1.409734 0.813910 0.000000 119 b_2 0.000000 1.627821 0.000000 120 b_3 0.000000 0.000000 1.054559 121 122 *----------------------------------------------------------------------------* 123 | Site Fractional Coordinate Cartesian Coordinate (Ang) | 124 +----------------------------------------------------------------------------+ 125 | Te 1 0.27404 0.27404 0.00000 | 0.61069 1.05774 0.00000 | 126 | Te 2 -0.27404 0.00000 0.33333 | -1.22138 0.00000 1.98604 | 127 | Te 3 0.00000 -0.27404 0.66667 | 0.61069 -1.05774 3.97208 | 128 *----------------------------------------------------------------------------* 129 130 131 *-------------------------------- POSTW90 -----------------------------------* 132 | Number of Wannier Functions : 9 | 133 | Number of electrons per state : 2 | 134 | Scissor shift applied to conduction bands : 0.000 | 135 | Number of valence bands : not defined | 136 | Fermi energy (eV) : 5.950 | 137 | Output verbosity (1=low, 5=high) : 1 | 138 | Timing Level (1=low, 5=high) : 1 | 139 | Optimisation (0=memory, 3=speed) : 3 | 140 | Length Unit : Ang | 141 *----------------------------------------------------------------------------* 142 *------------------------ Global Smearing Parameters ------------------------* 143 | Adaptive width smearing : T | 144 | Adaptive smearing factor : 1.414 | 145 | Maximum allowed smearing width (eV) : 1.000 | 146 | Smearing Function Gaussian | 147 | Global interpolation k-points defined : F | 148 *----------------------------------------------------------------------------* 149 *----------------------------------------------------------------------------* 150 *--------------------------------- GYROTROPIC ------------------------------ 151 | Compute Gyrotropic properties : T | 152 | gyrotropic_task : -noa | 153 | calculate the D tensor : F | 154 | calculate the tildeD tensor : F | 155 | calculate the C tensor : F | 156 | calculate the K tensor : F | 157 | calculate the interbad natural optical act : T | 158 | calculate the density of states : F | 159 | Lower frequency for tildeD,NOA : 0.000 | 160 | Upper frequency : 0.300 | 161 | Step size for frequency : 0.003 | 162 | Upper eigenvalue : 8.667 | 163 | Using local smearing parameters | 164 | Fixed width smearing : T | 165 | Smearing width : 0.010 | 166 | Smearing Function Gaussian | 167 | degen_thresh : 0.000 | 168 | Grid size : 100 x 100 x 100 | 169 | Adaptive refinement : not | 170 *----------------------------------------------------------------------------* 171 Time to read parameters 0.008 (sec) 172 173 *---------------------------------- K-MESH ----------------------------------* 174 +----------------------------------------------------------------------------+ 175 | Distance to Nearest-Neighbour Shells | 176 | ------------------------------------ | 177 | Shell Distance (Ang^-1) Multiplicity | 178 | ----- ----------------- ------------ | 179 | 1 0.263640 2 | 180 | 2 0.527279 2 | 181 | 3 0.542607 6 | 182 | 4 0.603265 12 | 183 | 5 0.756602 12 | 184 | 6 0.790919 2 | 185 | 7 0.939823 6 | 186 | 8 0.959153 12 | 187 | 9 0.976101 12 | 188 | 10 1.054559 2 | 189 | 11 1.077632 12 | 190 | 12 1.085214 6 | 191 +----------------------------------------------------------------------------+ 192 | The b-vectors are chosen automatically | 193 | The following shells are used: 1, 3 | 194 +----------------------------------------------------------------------------+ 195 | Shell # Nearest-Neighbours | 196 | ----- -------------------- | 197 | 1 2 | 198 | 3 6 | 199 +----------------------------------------------------------------------------+ 200 | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | 201 +----------------------------------------------------------------------------+ 202 | b_k Vectors (Ang^-1) and Weights (Ang^2) | 203 | ---------------------------------------- | 204 | No. b_k(x) b_k(y) b_k(z) w_b | 205 | --- -------------------------------- -------- | 206 | 1 0.000000 0.000000 0.263640 7.193635 | 207 | 2 0.000000 0.000000 -0.263640 7.193635 | 208 | 3 0.000000 0.542607 0.000000 1.132161 | 209 | 4 0.469911 0.271303 0.000000 1.132161 | 210 | 5 0.000000 -0.542607 0.000000 1.132161 | 211 | 6 0.469911 -0.271303 0.000000 1.132161 | 212 | 7 -0.469911 -0.271303 0.000000 1.132161 | 213 | 8 -0.469911 0.271303 0.000000 1.132161 | 214 +----------------------------------------------------------------------------+ 215 | b_k Directions (Ang^-1) | 216 | ----------------------- | 217 | No. x y z | 218 | --- -------------------------------- | 219 | 1 0.000000 0.000000 0.263640 | 220 | 2 0.000000 0.542607 0.000000 | 221 | 3 0.469911 0.271303 0.000000 | 222 | 4 0.469911 -0.271303 0.000000 | 223 +----------------------------------------------------------------------------+ 224 225 Time to get kmesh 0.008 (sec) 226 Reading restart information from file Te.chk : 227 written on 10Nov2017 at 16:12:34 ... done 228 229 230 Time to read and process 0.004 (sec) 231 232 Reading overlaps from Te.mmn in get_AA_R : Created on 10Nov2017 at 16:12: 9 233 234 235 Properties calculated in module g y r o t r o p i c 236 ------------------------------------------ 237 238 * gamma-tensor of NOA --- Eq.C12 of TAS17 239 * excluding spin component 240 WARNING no unoccupied bands included in the calculation for kpt= 241 0.310000000000000 0.350000000000000 0.000000000000000E+000 , EF[ 242 1 ]= 5.95000000000000 eV 243 WARNING no unoccupied bands included in the calculation for kpt= 244 0.320000000000000 0.340000000000000 0.000000000000000E+000 , EF[ 245 1 ]= 5.95000000000000 eV 246 WARNING no unoccupied bands included in the calculation for kpt= 247 0.330000000000000 0.330000000000000 0.000000000000000E+000 , EF[ 248 1 ]= 5.95000000000000 eV 249 WARNING no unoccupied bands included in the calculation for kpt= 250 0.340000000000000 0.320000000000000 0.000000000000000E+000 , EF[ 251 1 ]= 5.95000000000000 eV 252 WARNING no unoccupied bands included in the calculation for kpt= 253 0.340000000000000 0.350000000000000 0.000000000000000E+000 , EF[ 254 1 ]= 5.95000000000000 eV 255 WARNING no unoccupied bands included in the calculation for kpt= 256 0.350000000000000 0.310000000000000 0.000000000000000E+000 , EF[ 257 1 ]= 5.95000000000000 eV 258 WARNING no unoccupied bands included in the calculation for kpt= 259 0.350000000000000 0.340000000000000 0.000000000000000E+000 , EF[ 260 1 ]= 5.95000000000000 eV 261 WARNING no unoccupied bands included in the calculation for kpt= 262 0.650000000000000 0.670000000000000 0.000000000000000E+000 , EF[ 263 1 ]= 5.95000000000000 eV 264 WARNING no unoccupied bands included in the calculation for kpt= 265 0.660000000000000 0.660000000000000 0.000000000000000E+000 , EF[ 266 1 ]= 5.95000000000000 eV 267 WARNING no unoccupied bands included in the calculation for kpt= 268 0.660000000000000 0.690000000000000 0.000000000000000E+000 , EF[ 269 1 ]= 5.95000000000000 eV 270 WARNING no unoccupied bands included in the calculation for kpt= 271 0.670000000000000 0.650000000000000 0.000000000000000E+000 , EF[ 272 1 ]= 5.95000000000000 eV 273 WARNING no unoccupied bands included in the calculation for kpt= 274 0.670000000000000 0.680000000000000 0.000000000000000E+000 , EF[ 275 1 ]= 5.95000000000000 eV 276 WARNING no unoccupied bands included in the calculation for kpt= 277 0.680000000000000 0.670000000000000 0.000000000000000E+000 , EF[ 278 1 ]= 5.95000000000000 eV 279 WARNING no unoccupied bands included in the calculation for kpt= 280 0.690000000000000 0.660000000000000 0.000000000000000E+000 , EF[ 281 1 ]= 5.95000000000000 eV 282 283 Interpolation grid: 100 100 100 284 285 * Te-gyrotropic-NOA_orb.dat 286 287 Total Execution Time 11.389 (sec) 288 289 *===========================================================================* 290 | TIMING INFORMATION | 291 *===========================================================================* 292 | Tag Ncalls Time (s)| 293 |---------------------------------------------------------------------------| 294 |kmesh: get : 1 0.008| 295 *---------------------------------------------------------------------------* 296 297 298 All done: postw90 exiting 299