1 2 Program BANDS v.6.0 (svn rev. 13286) starts on 7Feb2017 at 15: 8:50 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Parallel version (MPI), running on 2 processors 12 R & G space division: proc/nbgrp/npool/nimage = 2 13 14 Reading data from directory: 15 /home/pietro/espresso-svn/tempdir/si.save 16 17 Info: using nr1, nr2, nr3 values from input 18 19 Info: using nr1, nr2, nr3 values from input 20 21 IMPORTANT: XC functional enforced from input : 22 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 23 Any further DFT definition will be discarded 24 Please, verify this is what you really want 25 26 27 Parallelization info 28 -------------------- 29 sticks: dense smooth PW G-vecs: dense smooth PW 30 Min 126 126 45 1365 1365 304 31 Max 127 127 46 1368 1368 305 32 Sum 253 253 91 2733 2733 609 33 34 high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.0000 35 high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.8660 36 high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.8660 37 high-symmetry point: 1.0000 1.0000 0.0000 x coordinate 1.8660 38 high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 3.2802 39 40 Plottable bands (eV) written to file sibands.dat.gnu 41 Bands written to file sibands.dat 42 43 ************************************************************************** 44 45 xk=( 0.50000, 0.50000, 0.50000 ) 46 47 zone border point and non-symmorphic group 48 symmetry decomposition not available 49 50 ************************************************************************** 51 52 ************************************************************************** 53 54 xk=( 0.47500, 0.47500, 0.47500 ) 55 56 point group C_3v (3m) 57 there are 3 classes 58 the character table: 59 60 E 2C3 3s_v 61A_1 1.00 1.00 1.00 62A_2 1.00 1.00 -1.00 63E 2.00 -1.00 0.00 64 65 the symmetry operations in each class and the name of the first element: 66 67 E 1 68 69 2C3 2 3 70 71 3s_v 4 5 6 72 73 74 Band symmetry, C_3v (3m) point group: 75 76 e( 1 - 1) = -3.45529 eV 1 --> A_1 L_1 77 e( 2 - 2) = -0.76897 eV 1 --> A_1 L_1 78 e( 3 - 4) = 5.03350 eV 2 --> E L_3 79 e( 5 - 5) = 7.81898 eV 1 --> A_1 L_1 80 e( 6 - 7) = 9.60218 eV 2 --> E L_3 81 e( 8 - 8) = 13.84628 eV 1 --> A_1 L_1 82 83 ************************************************************************** 84 85 ************************************************************************** 86 87 xk=( 0.45000, 0.45000, 0.45000 ) 88 89 Band symmetry, C_3v (3m) point group: 90 91 e( 1 - 1) = -3.55882 eV 1 --> A_1 L_1 92 e( 2 - 2) = -0.61807 eV 1 --> A_1 L_1 93 e( 3 - 4) = 5.04724 eV 2 --> E L_3 94 e( 5 - 5) = 7.84021 eV 1 --> A_1 L_1 95 e( 6 - 7) = 9.61810 eV 2 --> E L_3 96 e( 8 - 8) = 13.87126 eV 1 --> A_1 L_1 97 98 ************************************************************************** 99 100 ************************************************************************** 101 102 xk=( 0.42500, 0.42500, 0.42500 ) 103 104 Band symmetry, C_3v (3m) point group: 105 106 e( 1 - 1) = -3.71224 eV 1 --> A_1 L_1 107 e( 2 - 2) = -0.39001 eV 1 --> A_1 L_1 108 e( 3 - 4) = 5.06976 eV 2 --> E L_3 109 e( 5 - 5) = 7.86510 eV 1 --> A_1 L_1 110 e( 6 - 7) = 9.64329 eV 2 --> E L_3 111 e( 8 - 8) = 13.90965 eV 1 --> A_1 L_1 112 113 ************************************************************************** 114 115 ************************************************************************** 116 117 xk=( 0.40000, 0.40000, 0.40000 ) 118 119 Band symmetry, C_3v (3m) point group: 120 121 e( 1 - 1) = -3.89098 eV 1 --> A_1 L_1 122 e( 2 - 2) = -0.10176 eV 1 --> A_1 L_1 123 e( 3 - 4) = 5.10243 eV 2 --> E L_3 124 e( 5 - 5) = 7.90028 eV 1 --> A_1 L_1 125 e( 6 - 7) = 9.67884 eV 2 --> E L_3 126 e( 8 - 8) = 13.95934 eV 1 --> A_1 L_1 127 128 ************************************************************************** 129 130 ************************************************************************** 131 132 xk=( 0.37500, 0.37500, 0.37500 ) 133 134 Band symmetry, C_3v (3m) point group: 135 136 e( 1 - 1) = -4.08492 eV 1 --> A_1 L_1 137 e( 2 - 2) = 0.23041 eV 1 --> A_1 L_1 138 e( 3 - 4) = 5.14319 eV 2 --> E L_3 139 e( 5 - 5) = 7.94511 eV 1 --> A_1 L_1 140 e( 6 - 7) = 9.71519 eV 2 --> E L_3 141 e( 8 - 8) = 14.00974 eV 1 --> A_1 L_1 142 143 ************************************************************************** 144 145 ************************************************************************** 146 147 xk=( 0.35000, 0.35000, 0.35000 ) 148 149 Band symmetry, C_3v (3m) point group: 150 151 e( 1 - 1) = -4.28033 eV 1 --> A_1 L_1 152 e( 2 - 2) = 0.59652 eV 1 --> A_1 L_1 153 e( 3 - 4) = 5.19308 eV 2 --> E L_3 154 e( 5 - 5) = 8.00201 eV 1 --> A_1 L_1 155 e( 6 - 7) = 9.75230 eV 2 --> E L_3 156 e( 8 - 8) = 14.04158 eV 1 --> A_1 L_1 157 158 ************************************************************************** 159 160 ************************************************************************** 161 162 xk=( 0.32500, 0.32500, 0.32500 ) 163 164 Band symmetry, C_3v (3m) point group: 165 166 e( 1 - 1) = -4.47336 eV 1 --> A_1 L_1 167 e( 2 - 2) = 0.98939 eV 1 --> A_1 L_1 168 e( 3 - 4) = 5.25169 eV 2 --> E L_3 169 e( 5 - 5) = 8.06586 eV 1 --> A_1 L_1 170 e( 6 - 7) = 9.78373 eV 2 --> E L_3 171 e( 8 - 8) = 14.00693 eV 1 --> A_1 L_1 172 173 ************************************************************************** 174 175 ************************************************************************** 176 177 xk=( 0.30000, 0.30000, 0.30000 ) 178 179 Band symmetry, C_3v (3m) point group: 180 181 e( 1 - 1) = -4.65923 eV 1 --> A_1 L_1 182 e( 2 - 2) = 1.40426 eV 1 --> A_1 L_1 183 e( 3 - 4) = 5.31880 eV 2 --> E L_3 184 e( 5 - 5) = 8.13849 eV 1 --> A_1 L_1 185 e( 6 - 7) = 9.80320 eV 2 --> E L_3 186 e( 8 - 8) = 13.84469 eV 1 --> A_1 L_1 187 188 ************************************************************************** 189 190 ************************************************************************** 191 192 xk=( 0.27500, 0.27500, 0.27500 ) 193 194 Band symmetry, C_3v (3m) point group: 195 196 e( 1 - 1) = -4.83513 eV 1 --> A_1 L_1 197 e( 2 - 2) = 1.83744 eV 1 --> A_1 L_1 198 e( 3 - 4) = 5.39399 eV 2 --> E L_3 199 e( 5 - 5) = 8.21917 eV 1 --> A_1 L_1 200 e( 6 - 7) = 9.80340 eV 2 --> E L_3 201 e( 8 - 8) = 13.54882 eV 1 --> A_1 L_1 202 203 ************************************************************************** 204 205 ************************************************************************** 206 207 xk=( 0.25000, 0.25000, 0.25000 ) 208 209 Band symmetry, C_3v (3m) point group: 210 211 e( 1 - 1) = -4.99811 eV 1 --> A_1 L_1 212 e( 2 - 2) = 2.28796 eV 1 --> A_1 L_1 213 e( 3 - 4) = 5.47555 eV 2 --> E L_3 214 e( 5 - 5) = 8.30628 eV 1 --> A_1 L_1 215 e( 6 - 7) = 9.77634 eV 2 --> E L_3 216 e( 8 - 8) = 13.17320 eV 1 --> A_1 L_1 217 218 ************************************************************************** 219 220 ************************************************************************** 221 222 xk=( 0.22500, 0.22500, 0.22500 ) 223 224 Band symmetry, C_3v (3m) point group: 225 226 e( 1 - 1) = -5.14895 eV 1 --> A_1 L_1 227 e( 2 - 2) = 2.75123 eV 1 --> A_1 L_1 228 e( 3 - 4) = 5.56507 eV 2 --> E L_3 229 e( 5 - 5) = 8.40370 eV 1 --> A_1 L_1 230 e( 6 - 7) = 9.72153 eV 2 --> E L_3 231 e( 8 - 8) = 12.76245 eV 1 --> A_1 L_1 232 233 ************************************************************************** 234 235 ************************************************************************** 236 237 xk=( 0.20000, 0.20000, 0.20000 ) 238 239 Band symmetry, C_3v (3m) point group: 240 241 e( 1 - 1) = -5.28483 eV 1 --> A_1 L_1 242 e( 2 - 2) = 3.22191 eV 1 --> A_1 L_1 243 e( 3 - 4) = 5.65990 eV 2 --> E L_3 244 e( 5 - 5) = 8.50378 eV 1 --> A_1 L_1 245 e( 6 - 7) = 9.63593 eV 2 --> E L_3 246 e( 8 - 8) = 12.33324 eV 1 --> A_1 L_1 247 248 ************************************************************************** 249 250 ************************************************************************** 251 252 xk=( 0.17500, 0.17500, 0.17500 ) 253 254 Band symmetry, C_3v (3m) point group: 255 256 e( 1 - 1) = -5.40730 eV 1 --> A_1 L_1 257 e( 2 - 2) = 3.69745 eV 1 --> A_1 L_1 258 e( 3 - 4) = 5.75826 eV 2 --> E L_3 259 e( 5 - 5) = 8.59904 eV 1 --> A_1 L_1 260 e( 6 - 7) = 9.52322 eV 2 --> E L_3 261 e( 8 - 8) = 11.89508 eV 1 --> A_1 L_1 262 263 ************************************************************************** 264 265 ************************************************************************** 266 267 xk=( 0.15000, 0.15000, 0.15000 ) 268 269 Band symmetry, C_3v (3m) point group: 270 271 e( 1 - 1) = -5.51337 eV 1 --> A_1 L_1 272 e( 2 - 2) = 4.17471 eV 1 --> A_1 L_1 273 e( 3 - 4) = 5.85835 eV 2 --> E L_3 274 e( 5 - 5) = 8.69192 eV 1 --> A_1 L_1 275 e( 6 - 7) = 9.39341 eV 2 --> E L_3 276 e( 8 - 8) = 11.45577 eV 1 --> A_1 L_1 277 278 ************************************************************************** 279 280 ************************************************************************** 281 282 xk=( 0.12500, 0.12500, 0.12500 ) 283 284 Band symmetry, C_3v (3m) point group: 285 286 e( 1 - 1) = -5.60389 eV 1 --> A_1 L_1 287 e( 2 - 2) = 4.64675 eV 1 --> A_1 L_1 288 e( 3 - 4) = 5.95681 eV 2 --> E L_3 289 e( 5 - 5) = 8.77818 eV 1 --> A_1 L_1 290 e( 6 - 7) = 9.25522 eV 2 --> E L_3 291 e( 8 - 8) = 11.02357 eV 1 --> A_1 L_1 292 293 ************************************************************************** 294 295 ************************************************************************** 296 297 xk=( 0.10000, 0.10000, 0.10000 ) 298 299 Band symmetry, C_3v (3m) point group: 300 301 e( 1 - 1) = -5.67829 eV 1 --> A_1 L_1 302 e( 2 - 2) = 5.10376 eV 1 --> A_1 L_1 303 e( 3 - 4) = 6.04960 eV 2 --> E L_3 304 e( 5 - 5) = 8.84762 eV 1 --> A_1 L_1 305 e( 6 - 7) = 9.12047 eV 2 --> E L_3 306 e( 8 - 8) = 10.61160 eV 1 --> A_1 L_1 307 308 ************************************************************************** 309 310 ************************************************************************** 311 312 xk=( 0.07500, 0.07500, 0.07500 ) 313 314 Band symmetry, C_3v (3m) point group: 315 316 e( 1 - 1) = -5.73635 eV 1 --> A_1 L_1 317 e( 2 - 2) = 5.52939 eV 1 --> A_1 L_1 318 e( 3 - 4) = 6.13156 eV 2 --> E L_3 319 e( 5 - 5) = 8.88808 eV 1 --> A_1 L_1 320 e( 6 - 7) = 9.00016 eV 2 --> E L_3 321 e( 8 - 8) = 10.24287 eV 1 --> A_1 L_1 322 323 ************************************************************************** 324 325 ************************************************************************** 326 327 xk=( 0.05000, 0.05000, 0.05000 ) 328 329 Band symmetry, C_3v (3m) point group: 330 331 e( 1 - 1) = -5.77691 eV 1 --> A_1 L_1 332 e( 2 - 2) = 5.89608 eV 1 --> A_1 L_1 333 e( 3 - 4) = 6.19784 eV 2 --> E L_3 334 e( 5 - 5) = 8.88612 eV 1 --> A_1 L_1 335 e( 6 - 7) = 8.90509 eV 2 --> E L_3 336 e( 8 - 8) = 9.95336 eV 1 --> A_1 L_1 337 338 ************************************************************************** 339 340 ************************************************************************** 341 342 xk=( 0.02500, 0.02500, 0.02500 ) 343 344 Band symmetry, C_3v (3m) point group: 345 346 e( 1 - 1) = -5.80189 eV 1 --> A_1 L_1 347 e( 2 - 2) = 6.15681 eV 1 --> A_1 L_1 348 e( 3 - 4) = 6.24018 eV 2 --> E L_3 349 e( 5 - 6) = 8.84340 eV 2 --> E L_3 350 e( 7 - 7) = 8.84744 eV 1 --> A_1 L_1 351 e( 8 - 8) = 9.77848 eV 1 --> A_1 L_1 352 353 ************************************************************************** 354 355 ************************************************************************** 356 357 xk=( 0.00000, 0.00000, 0.00000 ) 358 359 point group O_h (m-3m) 360 there are 10 classes 361 the character table: 362 363 E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d 364A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 365A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 366E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 367T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 368T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 369A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 370A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 371E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 372T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 373T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 374 375 the symmetry operations in each class and the name of the first element: 376 377 E 1 378 379 8C3 17 19 20 18 24 21 22 23 380 381 3C2 2 4 3 382 383 6C4 7 8 15 16 12 11 384 385 6C2' 5 6 14 13 10 9 386 387 i 25 388 389 8S6 41 43 44 42 48 45 46 47 390 391 3s_h 26 28 27 392 393 6S4 31 32 39 40 36 35 394 395 6s_d 29 30 38 37 34 33 396 397 398 Band symmetry, O_h (m-3m) point group: 399 400 e( 1 - 1) = -5.80989 eV 1 --> A_1g G_1 G_1+ 401 e( 2 - 4) = 6.25489 eV 3 --> T_2g G_25' G_5+ 402 e( 5 - 7) = 8.82205 eV 3 --> T_1u G_15 G_4- 403 e( 8 - 8) = 9.72317 eV 1 --> A_2u G_2' G_2- 404 405 ************************************************************************** 406 407 ************************************************************************** 408 409 xk=( 0.00000, 0.05000, 0.00000 ) 410 411 point group C_4v (4mm) 412 there are 5 classes 413 the character table: 414 415 E 2C4 C2 2s_v 2s_d 416A_1 1.00 1.00 1.00 1.00 1.00 417A_2 1.00 1.00 1.00 -1.00 -1.00 418B_1 1.00 -1.00 1.00 1.00 -1.00 419B_2 1.00 -1.00 1.00 -1.00 1.00 420E 2.00 0.00 -2.00 0.00 0.00 421 422 the symmetry operations in each class and the name of the first element: 423 424 E 1 425 426 2C4 3 4 427 428 C2 2 429 430 2s_v 5 6 431 432 2s_d 7 8 433 434 435 Band symmetry, C_4v (4mm) point group: 436 437 e( 1 - 1) = -5.79877 eV 1 --> A_1 G_1 D_1 438 e( 2 - 2) = 6.18272 eV 1 --> B_2 G_4 D_2' 439 e( 3 - 4) = 6.20628 eV 2 --> E G_5 D_5 440 e( 5 - 5) = 8.79332 eV 1 --> A_1 G_1 D_1 441 e( 6 - 7) = 8.88418 eV 2 --> E G_5 D_5 442 e( 8 - 8) = 9.79325 eV 1 --> B_2 G_4 D_2' 443 444 ************************************************************************** 445 446 ************************************************************************** 447 448 xk=( 0.00000, 0.10000, 0.00000 ) 449 450 Band symmetry, C_4v (4mm) point group: 451 452 e( 1 - 1) = -5.76681 eV 1 --> A_1 G_1 D_1 453 e( 2 - 2) = 5.98100 eV 1 --> B_2 G_4 D_2' 454 e( 3 - 4) = 6.07224 eV 2 --> E G_5 D_5 455 e( 5 - 5) = 8.71044 eV 1 --> A_1 G_1 D_1 456 e( 6 - 7) = 9.05709 eV 2 --> E G_5 D_5 457 e( 8 - 8) = 9.98378 eV 1 --> B_2 G_4 D_2' 458 459 ************************************************************************** 460 461 ************************************************************************** 462 463 xk=( 0.00000, 0.15000, 0.00000 ) 464 465 Band symmetry, C_4v (4mm) point group: 466 467 e( 1 - 1) = -5.71132 eV 1 --> A_1 G_1 D_1 468 e( 2 - 2) = 5.68767 eV 1 --> B_2 G_4 D_2' 469 e( 3 - 4) = 5.88211 eV 2 --> E G_5 D_5 470 e( 5 - 5) = 8.58333 eV 1 --> A_1 G_1 D_1 471 e( 6 - 7) = 9.31444 eV 2 --> E G_5 D_5 472 e( 8 - 8) = 10.24711 eV 1 --> B_2 G_4 D_2' 473 474 ************************************************************************** 475 476 ************************************************************************** 477 478 xk=( 0.00000, 0.20000, 0.00000 ) 479 480 Band symmetry, C_4v (4mm) point group: 481 482 e( 1 - 1) = -5.63372 eV 1 --> A_1 G_1 D_1 483 e( 2 - 2) = 5.33389 eV 1 --> B_2 G_4 D_2' 484 e( 3 - 4) = 5.66013 eV 2 --> E G_5 D_5 485 e( 5 - 5) = 8.42383 eV 1 --> A_1 G_1 D_1 486 e( 6 - 7) = 9.63007 eV 2 --> E G_5 D_5 487 e( 8 - 8) = 10.51923 eV 1 --> B_2 G_4 D_2' 488 489 ************************************************************************** 490 491 ************************************************************************** 492 493 xk=( 0.00000, 0.25000, 0.00000 ) 494 495 Band symmetry, C_4v (4mm) point group: 496 497 e( 1 - 1) = -5.53411 eV 1 --> A_1 G_1 D_1 498 e( 2 - 2) = 4.94241 eV 1 --> B_2 G_4 D_2' 499 e( 3 - 4) = 5.42416 eV 2 --> E G_5 D_5 500 e( 5 - 5) = 8.24395 eV 1 --> A_1 G_1 D_1 501 e( 6 - 7) = 9.98571 eV 2 --> E G_5 D_5 502 e( 8 - 8) = 10.70816 eV 1 --> B_2 G_4 D_2' 503 504 ************************************************************************** 505 506 ************************************************************************** 507 508 xk=( 0.00000, 0.30000, 0.00000 ) 509 510 Band symmetry, C_4v (4mm) point group: 511 512 e( 1 - 1) = -5.41325 eV 1 --> A_1 G_1 D_1 513 e( 2 - 2) = 4.52654 eV 1 --> B_2 G_4 D_2' 514 e( 3 - 4) = 5.18587 eV 2 --> E G_5 D_5 515 e( 5 - 5) = 8.05161 eV 1 --> A_1 G_1 D_1 516 e( 6 - 7) = 10.36976 eV 2 --> E G_5 D_5 517 e( 8 - 8) = 10.70616 eV 1 --> B_2 G_4 D_2' 518 519 ************************************************************************** 520 521 ************************************************************************** 522 523 xk=( 0.00000, 0.35000, 0.00000 ) 524 525 Band symmetry, C_4v (4mm) point group: 526 527 e( 1 - 1) = -5.27011 eV 1 --> A_1 G_1 D_1 528 e( 2 - 2) = 4.09646 eV 1 --> B_2 G_4 D_2' 529 e( 3 - 4) = 4.95183 eV 2 --> E G_5 D_5 530 e( 5 - 5) = 7.85970 eV 1 --> A_1 G_1 D_1 531 e( 6 - 6) = 10.48374 eV 1 --> B_2 G_4 D_2' 532 e( 7 - 8) = 10.77389 eV 2 --> E G_5 D_5 533 534 ************************************************************************** 535 536 ************************************************************************** 537 538 xk=( 0.00000, 0.40000, 0.00000 ) 539 540 Band symmetry, C_4v (4mm) point group: 541 542 e( 1 - 1) = -5.10635 eV 1 --> A_1 G_1 D_1 543 e( 2 - 2) = 3.65285 eV 1 --> B_2 G_4 D_2' 544 e( 3 - 4) = 4.72660 eV 2 --> E G_5 D_5 545 e( 5 - 5) = 7.67236 eV 1 --> A_1 G_1 D_1 546 e( 6 - 6) = 10.13643 eV 1 --> B_2 G_4 D_2' 547 e( 7 - 8) = 11.18661 eV 2 --> E G_5 D_5 548 549 ************************************************************************** 550 551 ************************************************************************** 552 553 xk=( 0.00000, 0.45000, 0.00000 ) 554 555 Band symmetry, C_4v (4mm) point group: 556 557 e( 1 - 1) = -4.91961 eV 1 --> A_1 G_1 D_1 558 e( 2 - 2) = 3.20657 eV 1 --> B_2 G_4 D_2' 559 e( 3 - 4) = 4.51416 eV 2 --> E G_5 D_5 560 e( 5 - 5) = 7.49534 eV 1 --> A_1 G_1 D_1 561 e( 6 - 6) = 9.74913 eV 1 --> B_2 G_4 D_2' 562 e( 7 - 8) = 11.61951 eV 2 --> E G_5 D_5 563 564 ************************************************************************** 565 566 ************************************************************************** 567 568 xk=( 0.00000, 0.50000, 0.00000 ) 569 570 Band symmetry, C_4v (4mm) point group: 571 572 e( 1 - 1) = -4.71286 eV 1 --> A_1 G_1 D_1 573 e( 2 - 2) = 2.75637 eV 1 --> B_2 G_4 D_2' 574 e( 3 - 4) = 4.31609 eV 2 --> E G_5 D_5 575 e( 5 - 5) = 7.33158 eV 1 --> A_1 G_1 D_1 576 e( 6 - 6) = 9.35468 eV 1 --> B_2 G_4 D_2' 577 e( 7 - 8) = 12.05953 eV 2 --> E G_5 D_5 578 579 ************************************************************************** 580 581 ************************************************************************** 582 583 xk=( 0.00000, 0.55000, 0.00000 ) 584 585 Band symmetry, C_4v (4mm) point group: 586 587 e( 1 - 1) = -4.48550 eV 1 --> A_1 G_1 D_1 588 e( 2 - 2) = 2.30419 eV 1 --> B_2 G_4 D_2' 589 e( 3 - 4) = 4.13399 eV 2 --> E G_5 D_5 590 e( 5 - 5) = 7.18437 eV 1 --> A_1 G_1 D_1 591 e( 6 - 6) = 8.97414 eV 1 --> B_2 G_4 D_2' 592 e( 7 - 8) = 12.50724 eV 2 --> E G_5 D_5 593 594 ************************************************************************** 595 596 ************************************************************************** 597 598 xk=( 0.00000, 0.60000, 0.00000 ) 599 600 Band symmetry, C_4v (4mm) point group: 601 602 e( 1 - 1) = -4.23578 eV 1 --> A_1 G_1 D_1 603 e( 2 - 2) = 1.85168 eV 1 --> B_2 G_4 D_2' 604 e( 3 - 4) = 3.96936 eV 2 --> E G_5 D_5 605 e( 5 - 5) = 7.05650 eV 1 --> A_1 G_1 D_1 606 e( 6 - 6) = 8.61696 eV 1 --> B_2 G_4 D_2' 607 e( 7 - 8) = 12.96178 eV 2 --> E G_5 D_5 608 609 ************************************************************************** 610 611 ************************************************************************** 612 613 xk=( 0.00000, 0.65000, 0.00000 ) 614 615 Band symmetry, C_4v (4mm) point group: 616 617 e( 1 - 1) = -3.96864 eV 1 --> A_1 G_1 D_1 618 e( 2 - 2) = 1.39763 eV 1 --> B_2 G_4 D_2' 619 e( 3 - 4) = 3.82185 eV 2 --> E G_5 D_5 620 e( 5 - 5) = 6.94915 eV 1 --> A_1 G_1 D_1 621 e( 6 - 6) = 8.28816 eV 1 --> B_2 G_4 D_2' 622 e( 7 - 8) = 13.41725 eV 2 --> E G_5 D_5 623 624 ************************************************************************** 625 626 ************************************************************************** 627 628 xk=( 0.00000, 0.70000, 0.00000 ) 629 630 Band symmetry, C_4v (4mm) point group: 631 632 e( 1 - 1) = -3.68012 eV 1 --> A_1 G_1 D_1 633 e( 2 - 2) = 0.95015 eV 1 --> B_2 G_4 D_2' 634 e( 3 - 4) = 3.69360 eV 2 --> E G_5 D_5 635 e( 5 - 5) = 6.86544 eV 1 --> A_1 G_1 D_1 636 e( 6 - 6) = 7.99242 eV 1 --> B_2 G_4 D_2' 637 e( 7 - 8) = 13.88560 eV 2 --> E G_5 D_5 638 639 ************************************************************************** 640 641 ************************************************************************** 642 643 xk=( 0.00000, 0.75000, 0.00000 ) 644 645 Band symmetry, C_4v (4mm) point group: 646 647 e( 1 - 1) = -3.37508 eV 1 --> A_1 G_1 D_1 648 e( 2 - 2) = 0.50678 eV 1 --> B_2 G_4 D_2' 649 e( 3 - 4) = 3.58483 eV 2 --> E G_5 D_5 650 e( 5 - 5) = 6.80561 eV 1 --> A_1 G_1 D_1 651 e( 6 - 6) = 7.72726 eV 1 --> B_2 G_4 D_2' 652 e( 7 - 8) = 14.35777 eV 2 --> E G_5 D_5 653 654 ************************************************************************** 655 656 ************************************************************************** 657 658 xk=( 0.00000, 0.80000, 0.00000 ) 659 660 Band symmetry, C_4v (4mm) point group: 661 662 e( 1 - 1) = -3.05298 eV 1 --> A_1 G_1 D_1 663 e( 2 - 2) = 0.06829 eV 1 --> B_2 G_4 D_2' 664 e( 3 - 4) = 3.49478 eV 2 --> E G_5 D_5 665 e( 5 - 5) = 6.76567 eV 1 --> A_1 G_1 D_1 666 e( 6 - 6) = 7.49426 eV 1 --> B_2 G_4 D_2' 667 e( 7 - 8) = 14.82910 eV 2 --> E G_5 D_5 668 669 ************************************************************************** 670 671 ************************************************************************** 672 673 xk=( 0.00000, 0.85000, 0.00000 ) 674 675 Band symmetry, C_4v (4mm) point group: 676 677 e( 1 - 1) = -2.71274 eV 1 --> A_1 G_1 D_1 678 e( 2 - 2) = -0.36262 eV 1 --> B_2 G_4 D_2' 679 e( 3 - 4) = 3.42451 eV 2 --> E G_5 D_5 680 e( 5 - 5) = 6.75558 eV 1 --> A_1 G_1 D_1 681 e( 6 - 6) = 7.29478 eV 1 --> B_2 G_4 D_2' 682 e( 7 - 8) = 15.30207 eV 2 --> E G_5 D_5 683 684 ************************************************************************** 685 686 ************************************************************************** 687 688 xk=( 0.00000, 0.90000, 0.00000 ) 689 690 Band symmetry, C_4v (4mm) point group: 691 692 e( 1 - 1) = -2.35631 eV 1 --> A_1 G_1 D_1 693 e( 2 - 2) = -0.78668 eV 1 --> B_2 G_4 D_2' 694 e( 3 - 4) = 3.37380 eV 2 --> E G_5 D_5 695 e( 5 - 5) = 6.76912 eV 1 --> A_1 G_1 D_1 696 e( 6 - 6) = 7.12853 eV 1 --> B_2 G_4 D_2' 697 e( 7 - 8) = 15.76318 eV 2 --> E G_5 D_5 698 699 ************************************************************************** 700 701 ************************************************************************** 702 703 xk=( 0.00000, 0.95000, 0.00000 ) 704 705 Band symmetry, C_4v (4mm) point group: 706 707 e( 1 - 1) = -1.98426 eV 1 --> A_1 G_1 D_1 708 e( 2 - 2) = -1.19822 eV 1 --> B_2 G_4 D_2' 709 e( 3 - 4) = 3.34351 eV 2 --> E G_5 D_5 710 e( 5 - 5) = 6.81424 eV 1 --> A_1 G_1 D_1 711 e( 6 - 6) = 6.99305 eV 1 --> B_2 G_4 D_2' 712 e( 7 - 8) = 16.18549 eV 2 --> E G_5 D_5 713 714 ************************************************************************** 715 716 ************************************************************************** 717 718 xk=( 0.00000, 1.00000, 0.00000 ) 719 720 zone border point and non-symmorphic group 721 symmetry decomposition not available 722 723 ************************************************************************** 724 725 ************************************************************************** 726 727 xk=( 1.00000, 1.00000, 0.00000 ) 728 729 zone border point and non-symmorphic group 730 symmetry decomposition not available 731 732 ************************************************************************** 733 734 ************************************************************************** 735 736 xk=( 0.96667, 0.96667, 0.00000 ) 737 738 point group C_2v (mm2) 739 there are 4 classes 740 the character table: 741 742 E C2 s_v s_v' 743A_1 1.00 1.00 1.00 1.00 744A_2 1.00 1.00 -1.00 -1.00 745B_1 1.00 -1.00 1.00 -1.00 746B_2 1.00 -1.00 -1.00 1.00 747 748 the symmetry operations in each class and the name of the first element: 749 750 E 1 751 752 C2 2 753 754 s_v 3 755 756 s_v' 4 757 758 759 Band symmetry, C_2v (mm2) point group: 760 761 e( 1 - 1) = -1.60137 eV 1 --> A_1 D_1 S_1 762 e( 2 - 2) = -1.58726 eV 1 --> B_2 D_4 S_4 763 e( 3 - 3) = 3.26453 eV 1 --> A_1 D_1 S_1 764 e( 4 - 4) = 3.34141 eV 1 --> A_2 D_2 S_2 765 e( 5 - 5) = 6.89783 eV 1 --> B_2 D_4 S_4 766 e( 6 - 6) = 6.98945 eV 1 --> A_1 D_1 S_1 767 e( 7 - 7) = 16.30323 eV 1 --> B_1 D_3 S_3 768 e( 8 - 8) = 16.34768 eV 1 --> B_2 D_4 S_4 769 770 ************************************************************************** 771 772 ************************************************************************** 773 774 xk=( 0.93333, 0.93333, 0.00000 ) 775 776 Band symmetry, C_2v (mm2) point group: 777 778 e( 1 - 1) = -1.61284 eV 1 --> A_1 D_1 S_1 779 e( 2 - 2) = -1.55554 eV 1 --> B_2 D_4 S_4 780 e( 3 - 3) = 3.08081 eV 1 --> A_1 D_1 S_1 781 e( 4 - 4) = 3.36540 eV 1 --> A_2 D_2 S_2 782 e( 5 - 5) = 6.92552 eV 1 --> B_2 D_4 S_4 783 e( 6 - 6) = 7.26997 eV 1 --> A_1 D_1 S_1 784 e( 7 - 7) = 16.03408 eV 1 --> B_1 D_3 S_3 785 e( 8 - 8) = 16.18333 eV 1 --> B_2 D_4 S_4 786 787 ************************************************************************** 788 789 ************************************************************************** 790 791 xk=( 0.90000, 0.90000, 0.00000 ) 792 793 Band symmetry, C_2v (mm2) point group: 794 795 e( 1 - 1) = -1.63507 eV 1 --> A_1 D_1 S_1 796 e( 2 - 2) = -1.50298 eV 1 --> B_2 D_4 S_4 797 e( 3 - 3) = 2.83020 eV 1 --> A_1 D_1 S_1 798 e( 4 - 4) = 3.40517 eV 1 --> A_2 D_2 S_2 799 e( 5 - 5) = 6.97105 eV 1 --> B_2 D_4 S_4 800 e( 6 - 6) = 7.68400 eV 1 --> A_1 D_1 S_1 801 e( 7 - 7) = 15.66969 eV 1 --> B_1 D_3 S_3 802 e( 8 - 8) = 15.94292 eV 1 --> B_2 D_4 S_4 803 804 ************************************************************************** 805 806 ************************************************************************** 807 808 xk=( 0.86667, 0.86667, 0.00000 ) 809 810 Band symmetry, C_2v (mm2) point group: 811 812 e( 1 - 1) = -1.67209 eV 1 --> A_1 D_1 S_1 813 e( 2 - 2) = -1.42901 eV 1 --> B_2 D_4 S_4 814 e( 3 - 3) = 2.55791 eV 1 --> A_1 D_1 S_1 815 e( 4 - 4) = 3.46059 eV 1 --> A_2 D_2 S_2 816 e( 5 - 5) = 7.03514 eV 1 --> B_2 D_4 S_4 817 e( 6 - 6) = 8.18932 eV 1 --> A_1 D_1 S_1 818 e( 7 - 7) = 15.26297 eV 1 --> B_1 D_3 S_3 819 e( 8 - 8) = 15.65502 eV 1 --> B_2 D_4 S_4 820 821 ************************************************************************** 822 823 ************************************************************************** 824 825 xk=( 0.83333, 0.83333, 0.00000 ) 826 827 Band symmetry, C_2v (mm2) point group: 828 829 e( 1 - 1) = -1.72960 eV 1 --> A_1 D_1 S_1 830 e( 2 - 2) = -1.33615 eV 1 --> B_2 D_4 S_4 831 e( 3 - 3) = 2.29672 eV 1 --> A_1 D_1 S_1 832 e( 4 - 4) = 3.53057 eV 1 --> A_2 D_2 S_2 833 e( 5 - 5) = 7.11521 eV 1 --> B_2 D_4 S_4 834 e( 6 - 6) = 8.76045 eV 1 --> A_1 D_1 S_1 835 e( 7 - 7) = 14.83813 eV 1 --> B_1 D_3 S_3 836 e( 8 - 8) = 15.33862 eV 1 --> B_2 D_4 S_4 837 838 ************************************************************************** 839 840 ************************************************************************** 841 842 xk=( 0.80000, 0.80000, 0.00000 ) 843 844 Band symmetry, C_2v (mm2) point group: 845 846 e( 1 - 1) = -1.81180 eV 1 --> A_1 D_1 S_1 847 e( 2 - 2) = -1.21825 eV 1 --> B_2 D_4 S_4 848 e( 3 - 3) = 2.07007 eV 1 --> A_1 D_1 S_1 849 e( 4 - 4) = 3.61647 eV 1 --> A_2 D_2 S_2 850 e( 5 - 5) = 7.21653 eV 1 --> B_2 D_4 S_4 851 e( 6 - 6) = 9.38142 eV 1 --> A_1 D_1 S_1 852 e( 7 - 7) = 14.41482 eV 1 --> B_1 D_3 S_3 853 e( 8 - 8) = 14.96861 eV 1 --> A_1 D_1 S_1 854 855 ************************************************************************** 856 857 ************************************************************************** 858 859 xk=( 0.76667, 0.76667, 0.00000 ) 860 861 Band symmetry, C_2v (mm2) point group: 862 863 e( 1 - 1) = -1.92942 eV 1 --> A_1 D_1 S_1 864 e( 2 - 2) = -1.08153 eV 1 --> B_2 D_4 S_4 865 e( 3 - 3) = 1.89157 eV 1 --> A_1 D_1 S_1 866 e( 4 - 4) = 3.71571 eV 1 --> A_2 D_2 S_2 867 e( 5 - 5) = 7.33210 eV 1 --> B_2 D_4 S_4 868 e( 6 - 6) = 10.03352 eV 1 --> A_1 D_1 S_1 869 e( 7 - 7) = 13.98719 eV 1 --> B_1 D_3 S_3 870 e( 8 - 8) = 14.51973 eV 1 --> A_1 D_1 S_1 871 872 ************************************************************************** 873 874 ************************************************************************** 875 876 xk=( 0.73333, 0.73333, 0.00000 ) 877 878 Band symmetry, C_2v (mm2) point group: 879 880 e( 1 - 1) = -2.07959 eV 1 --> A_1 D_1 S_1 881 e( 2 - 2) = -0.92386 eV 1 --> B_2 D_4 S_4 882 e( 3 - 3) = 1.77132 eV 1 --> A_1 D_1 S_1 883 e( 4 - 4) = 3.82880 eV 1 --> A_2 D_2 S_2 884 e( 5 - 5) = 7.46377 eV 1 --> B_2 D_4 S_4 885 e( 6 - 6) = 10.71021 eV 1 --> A_1 D_1 S_1 886 e( 7 - 7) = 13.57160 eV 1 --> B_1 D_3 S_3 887 e( 8 - 8) = 14.09283 eV 1 --> A_1 D_1 S_1 888 889 ************************************************************************** 890 891 ************************************************************************** 892 893 xk=( 0.70000, 0.70000, 0.00000 ) 894 895 Band symmetry, C_2v (mm2) point group: 896 897 e( 1 - 1) = -2.26355 eV 1 --> A_1 D_1 S_1 898 e( 2 - 2) = -0.74585 eV 1 --> B_2 D_4 S_4 899 e( 3 - 3) = 1.71184 eV 1 --> A_1 D_1 S_1 900 e( 4 - 4) = 3.95444 eV 1 --> A_2 D_2 S_2 901 e( 5 - 5) = 7.60984 eV 1 --> B_2 D_4 S_4 902 e( 6 - 6) = 11.39200 eV 1 --> A_1 D_1 S_1 903 e( 7 - 7) = 13.16747 eV 1 --> B_1 D_3 S_3 904 e( 8 - 8) = 13.69667 eV 1 --> A_1 D_1 S_1 905 906 ************************************************************************** 907 908 ************************************************************************** 909 910 xk=( 0.66667, 0.66667, 0.00000 ) 911 912 Band symmetry, C_2v (mm2) point group: 913 914 e( 1 - 1) = -2.47583 eV 1 --> A_1 D_1 S_1 915 e( 2 - 2) = -0.54578 eV 1 --> B_2 D_4 S_4 916 e( 3 - 3) = 1.71219 eV 1 --> A_1 D_1 S_1 917 e( 4 - 4) = 4.09207 eV 1 --> A_2 D_2 S_2 918 e( 5 - 5) = 7.77230 eV 1 --> B_2 D_4 S_4 919 e( 6 - 6) = 12.04537 eV 1 --> A_1 D_1 S_1 920 e( 7 - 7) = 12.77896 eV 1 --> B_1 D_3 S_3 921 e( 8 - 8) = 13.37418 eV 1 --> A_1 D_1 S_1 922 923 ************************************************************************** 924 925 ************************************************************************** 926 927 xk=( 0.63333, 0.63333, 0.00000 ) 928 929 Band symmetry, C_2v (mm2) point group: 930 931 e( 1 - 1) = -2.71004 eV 1 --> A_1 D_1 S_1 932 e( 2 - 2) = -0.32681 eV 1 --> B_2 D_4 S_4 933 e( 3 - 3) = 1.76608 eV 1 --> A_1 D_1 S_1 934 e( 4 - 4) = 4.23954 eV 1 --> A_2 D_2 S_2 935 e( 5 - 5) = 7.94359 eV 1 --> B_2 D_4 S_4 936 e( 6 - 6) = 12.40390 eV 1 --> B_1 D_3 S_3 937 e( 7 - 7) = 12.43756 eV 1 --> A_1 D_1 S_1 938 e( 8 - 8) = 13.33826 eV 1 --> A_1 D_1 S_1 939 940 ************************************************************************** 941 942 ************************************************************************** 943 944 xk=( 0.60000, 0.60000, 0.00000 ) 945 946 Band symmetry, C_2v (mm2) point group: 947 948 e( 1 - 1) = -2.95842 eV 1 --> A_1 D_1 S_1 949 e( 2 - 2) = -0.08443 eV 1 --> B_2 D_4 S_4 950 e( 3 - 3) = 1.86837 eV 1 --> A_1 D_1 S_1 951 e( 4 - 4) = 4.39570 eV 1 --> A_2 D_2 S_2 952 e( 5 - 5) = 8.12616 eV 1 --> B_2 D_4 S_4 953 e( 6 - 6) = 12.04665 eV 1 --> B_1 D_3 S_3 954 e( 7 - 7) = 12.30467 eV 1 --> A_1 D_1 S_1 955 e( 8 - 8) = 13.12049 eV 1 --> B_2 D_4 S_4 956 957 ************************************************************************** 958 959 ************************************************************************** 960 961 xk=( 0.56667, 0.56667, 0.00000 ) 962 963 Band symmetry, C_2v (mm2) point group: 964 965 e( 1 - 1) = -3.21394 eV 1 --> A_1 D_1 S_1 966 e( 2 - 2) = 0.17524 eV 1 --> B_2 D_4 S_4 967 e( 3 - 3) = 2.01156 eV 1 --> A_1 D_1 S_1 968 e( 4 - 4) = 4.55889 eV 1 --> A_2 D_2 S_2 969 e( 5 - 5) = 8.31420 eV 1 --> B_2 D_4 S_4 970 e( 6 - 6) = 11.70613 eV 1 --> B_1 D_3 S_3 971 e( 7 - 7) = 12.00885 eV 1 --> A_1 D_1 S_1 972 e( 8 - 8) = 12.85861 eV 1 --> B_2 D_4 S_4 973 974 ************************************************************************** 975 976 ************************************************************************** 977 978 xk=( 0.53333, 0.53333, 0.00000 ) 979 980 Band symmetry, C_2v (mm2) point group: 981 982 e( 1 - 1) = -3.47382 eV 1 --> A_1 D_1 S_1 983 e( 2 - 2) = 0.45444 eV 1 --> B_2 D_4 S_4 984 e( 3 - 3) = 2.18976 eV 1 --> A_1 D_1 S_1 985 e( 4 - 4) = 4.72642 eV 1 --> A_2 D_2 S_2 986 e( 5 - 5) = 8.50476 eV 1 --> B_2 D_4 S_4 987 e( 6 - 6) = 11.38128 eV 1 --> B_1 D_3 S_3 988 e( 7 - 7) = 11.69603 eV 1 --> A_1 D_1 S_1 989 e( 8 - 8) = 12.61898 eV 1 --> B_2 D_4 S_4 990 991 ************************************************************************** 992 993 ************************************************************************** 994 995 xk=( 0.50000, 0.50000, 0.00000 ) 996 997 Band symmetry, C_2v (mm2) point group: 998 999 e( 1 - 1) = -3.72767 eV 1 --> A_1 D_1 S_1 1000 e( 2 - 2) = 0.75397 eV 1 --> B_2 D_4 S_4 1001 e( 3 - 3) = 2.39873 eV 1 --> A_1 D_1 S_1 1002 e( 4 - 4) = 4.89637 eV 1 --> A_2 D_2 S_2 1003 e( 5 - 5) = 8.69308 eV 1 --> B_2 D_4 S_4 1004 e( 6 - 6) = 11.07535 eV 1 --> B_1 D_3 S_3 1005 e( 7 - 7) = 11.39195 eV 1 --> A_1 D_1 S_1 1006 e( 8 - 8) = 12.40832 eV 1 --> B_2 D_4 S_4 1007 1008 ************************************************************************** 1009 1010 ************************************************************************** 1011 1012 xk=( 0.46667, 0.46667, 0.00000 ) 1013 1014 Band symmetry, C_2v (mm2) point group: 1015 1016 e( 1 - 1) = -3.97498 eV 1 --> A_1 D_1 S_1 1017 e( 2 - 2) = 1.07221 eV 1 --> B_2 D_4 S_4 1018 e( 3 - 3) = 2.63430 eV 1 --> A_1 D_1 S_1 1019 e( 4 - 4) = 5.06585 eV 1 --> A_2 D_2 S_2 1020 e( 5 - 5) = 8.87166 eV 1 --> B_2 D_4 S_4 1021 e( 6 - 6) = 10.78773 eV 1 --> B_1 D_3 S_3 1022 e( 7 - 7) = 11.10047 eV 1 --> A_1 D_1 S_1 1023 e( 8 - 8) = 12.23116 eV 1 --> B_2 D_4 S_4 1024 1025 ************************************************************************** 1026 1027 ************************************************************************** 1028 1029 xk=( 0.43333, 0.43333, 0.00000 ) 1030 1031 Band symmetry, C_2v (mm2) point group: 1032 1033 e( 1 - 1) = -4.21298 eV 1 --> A_1 D_1 S_1 1034 e( 2 - 2) = 1.40926 eV 1 --> B_2 D_4 S_4 1035 e( 3 - 3) = 2.89288 eV 1 --> A_1 D_1 S_1 1036 e( 4 - 4) = 5.23192 eV 1 --> A_2 D_2 S_2 1037 e( 5 - 5) = 9.03279 eV 1 --> B_2 D_4 S_4 1038 e( 6 - 6) = 10.51943 eV 1 --> B_1 D_3 S_3 1039 e( 7 - 7) = 10.82646 eV 1 --> A_1 D_1 S_1 1040 e( 8 - 8) = 12.09322 eV 1 --> B_2 D_4 S_4 1041 1042 ************************************************************************** 1043 1044 ************************************************************************** 1045 1046 xk=( 0.40000, 0.40000, 0.00000 ) 1047 1048 Band symmetry, C_2v (mm2) point group: 1049 1050 e( 1 - 1) = -4.43817 eV 1 --> A_1 D_1 S_1 1051 e( 2 - 2) = 1.76602 eV 1 --> B_2 D_4 S_4 1052 e( 3 - 3) = 3.17121 eV 1 --> A_1 D_1 S_1 1053 e( 4 - 4) = 5.39166 eV 1 --> A_2 D_2 S_2 1054 e( 5 - 5) = 9.16778 eV 1 --> B_2 D_4 S_4 1055 e( 6 - 6) = 10.27129 eV 1 --> B_1 D_3 S_3 1056 e( 7 - 7) = 10.57148 eV 1 --> A_1 D_1 S_1 1057 e( 8 - 8) = 11.99749 eV 1 --> B_2 D_4 S_4 1058 1059 ************************************************************************** 1060 1061 ************************************************************************** 1062 1063 xk=( 0.36667, 0.36667, 0.00000 ) 1064 1065 Band symmetry, C_2v (mm2) point group: 1066 1067 e( 1 - 1) = -4.64942 eV 1 --> A_1 D_1 S_1 1068 e( 2 - 2) = 2.13837 eV 1 --> B_2 D_4 S_4 1069 e( 3 - 3) = 3.46522 eV 1 --> A_1 D_1 S_1 1070 e( 4 - 4) = 5.53922 eV 1 --> A_2 D_2 S_2 1071 e( 5 - 5) = 9.26684 eV 1 --> B_2 D_4 S_4 1072 e( 6 - 6) = 10.03965 eV 1 --> B_1 D_3 S_3 1073 e( 7 - 7) = 10.32872 eV 1 --> A_1 D_1 S_1 1074 e( 8 - 8) = 11.94192 eV 1 --> B_2 D_4 S_4 1075 1076 ************************************************************************** 1077 1078 ************************************************************************** 1079 1080 xk=( 0.33333, 0.33333, 0.00000 ) 1081 1082 Band symmetry, C_2v (mm2) point group: 1083 1084 e( 1 - 1) = -4.84584 eV 1 --> A_1 D_1 S_1 1085 e( 2 - 2) = 2.52720 eV 1 --> B_2 D_4 S_4 1086 e( 3 - 3) = 3.77327 eV 1 --> A_1 D_1 S_1 1087 e( 4 - 4) = 5.67707 eV 1 --> A_2 D_2 S_2 1088 e( 5 - 5) = 9.32953 eV 1 --> B_2 D_4 S_4 1089 e( 6 - 6) = 9.82891 eV 1 --> B_1 D_3 S_3 1090 e( 7 - 7) = 10.10279 eV 1 --> A_1 D_1 S_1 1091 e( 8 - 8) = 11.92255 eV 1 --> B_2 D_4 S_4 1092 1093 ************************************************************************** 1094 1095 ************************************************************************** 1096 1097 xk=( 0.30000, 0.30000, 0.00000 ) 1098 1099 Band symmetry, C_2v (mm2) point group: 1100 1101 e( 1 - 1) = -5.02436 eV 1 --> A_1 D_1 S_1 1102 e( 2 - 2) = 2.93304 eV 1 --> B_2 D_4 S_4 1103 e( 3 - 3) = 4.09225 eV 1 --> A_1 D_1 S_1 1104 e( 4 - 4) = 5.80158 eV 1 --> A_2 D_2 S_2 1105 e( 5 - 5) = 9.35615 eV 1 --> B_2 D_4 S_4 1106 e( 6 - 6) = 9.64161 eV 1 --> B_1 D_3 S_3 1107 e( 7 - 7) = 9.89651 eV 1 --> A_1 D_1 S_1 1108 e( 8 - 8) = 11.91655 eV 1 --> B_2 D_4 S_4 1109 1110 ************************************************************************** 1111 1112 ************************************************************************** 1113 1114 xk=( 0.26667, 0.26667, 0.00000 ) 1115 1116 Band symmetry, C_2v (mm2) point group: 1117 1118 e( 1 - 1) = -5.18762 eV 1 --> A_1 D_1 S_1 1119 e( 2 - 2) = 3.35158 eV 1 --> B_2 D_4 S_4 1120 e( 3 - 3) = 4.41573 eV 1 --> A_1 D_1 S_1 1121 e( 4 - 4) = 5.90904 eV 1 --> A_2 D_2 S_2 1122 e( 5 - 5) = 9.35006 eV 1 --> B_2 D_4 S_4 1123 e( 6 - 6) = 9.47003 eV 1 --> B_1 D_3 S_3 1124 e( 7 - 7) = 9.70266 eV 1 --> A_1 D_1 S_1 1125 e( 8 - 8) = 11.87796 eV 1 --> B_2 D_4 S_4 1126 1127 ************************************************************************** 1128 1129 ************************************************************************** 1130 1131 xk=( 0.23333, 0.23333, 0.00000 ) 1132 1133 Band symmetry, C_2v (mm2) point group: 1134 1135 e( 1 - 1) = -5.33213 eV 1 --> A_1 D_1 S_1 1136 e( 2 - 2) = 3.78376 eV 1 --> B_2 D_4 S_4 1137 e( 3 - 3) = 4.73992 eV 1 --> A_1 D_1 S_1 1138 e( 4 - 4) = 6.00033 eV 1 --> A_2 D_2 S_2 1139 e( 5 - 5) = 9.31848 eV 1 --> B_1 D_3 S_3 1140 e( 6 - 6) = 9.32399 eV 1 --> B_2 D_4 S_4 1141 e( 7 - 7) = 9.52717 eV 1 --> A_1 D_1 S_1 1142 e( 8 - 8) = 11.75314 eV 1 --> B_2 D_4 S_4 1143 1144 ************************************************************************** 1145 1146 ************************************************************************** 1147 1148 xk=( 0.20000, 0.20000, 0.00000 ) 1149 1150 Band symmetry, C_2v (mm2) point group: 1151 1152 e( 1 - 1) = -5.45765 eV 1 --> A_1 D_1 S_1 1153 e( 2 - 2) = 4.22376 eV 1 --> B_2 D_4 S_4 1154 e( 3 - 3) = 5.05826 eV 1 --> A_1 D_1 S_1 1155 e( 4 - 4) = 6.07498 eV 1 --> A_2 D_2 S_2 1156 e( 5 - 5) = 9.18727 eV 1 --> B_1 D_3 S_3 1157 e( 6 - 6) = 9.27870 eV 1 --> B_2 D_4 S_4 1158 e( 7 - 7) = 9.36851 eV 1 --> A_1 D_1 S_1 1159 e( 8 - 8) = 11.49913 eV 1 --> B_2 D_4 S_4 1160 1161 ************************************************************************** 1162 1163 ************************************************************************** 1164 1165 xk=( 0.16667, 0.16667, 0.00000 ) 1166 1167 Band symmetry, C_2v (mm2) point group: 1168 1169 e( 1 - 1) = -5.56478 eV 1 --> A_1 D_1 S_1 1170 e( 2 - 2) = 4.66614 eV 1 --> B_2 D_4 S_4 1171 e( 3 - 3) = 5.36355 eV 1 --> A_1 D_1 S_1 1172 e( 4 - 4) = 6.13486 eV 1 --> A_2 D_2 S_2 1173 e( 5 - 5) = 9.07579 eV 1 --> B_1 D_3 S_3 1174 e( 6 - 6) = 9.22425 eV 1 --> A_1 D_1 S_1 1175 e( 7 - 7) = 9.22496 eV 1 --> B_2 D_4 S_4 1176 e( 8 - 8) = 11.13533 eV 1 --> B_2 D_4 S_4 1177 1178 ************************************************************************** 1179 1180 ************************************************************************** 1181 1182 xk=( 0.13333, 0.13333, 0.00000 ) 1183 1184 Band symmetry, C_2v (mm2) point group: 1185 1186 e( 1 - 1) = -5.65298 eV 1 --> A_1 D_1 S_1 1187 e( 2 - 2) = 5.10258 eV 1 --> B_2 D_4 S_4 1188 e( 3 - 3) = 5.64532 eV 1 --> A_1 D_1 S_1 1189 e( 4 - 4) = 6.18087 eV 1 --> A_2 D_2 S_2 1190 e( 5 - 5) = 8.98450 eV 1 --> B_1 D_3 S_3 1191 e( 6 - 6) = 9.09572 eV 1 --> A_1 D_1 S_1 1192 e( 7 - 7) = 9.16026 eV 1 --> B_2 D_4 S_4 1193 e( 8 - 8) = 10.71945 eV 1 --> B_2 D_4 S_4 1194 1195 ************************************************************************** 1196 1197 ************************************************************************** 1198 1199 xk=( 0.10000, 0.10000, 0.00000 ) 1200 1201 Band symmetry, C_2v (mm2) point group: 1202 1203 e( 1 - 1) = -5.72181 eV 1 --> A_1 D_1 S_1 1204 e( 2 - 2) = 5.51805 eV 1 --> B_2 D_4 S_4 1205 e( 3 - 3) = 5.89088 eV 1 --> A_1 D_1 S_1 1206 e( 4 - 4) = 6.21456 eV 1 --> A_2 D_2 S_2 1207 e( 5 - 5) = 8.91345 eV 1 --> B_1 D_3 S_3 1208 e( 6 - 6) = 8.98563 eV 1 --> A_1 D_1 S_1 1209 e( 7 - 7) = 9.08099 eV 1 --> B_2 D_4 S_4 1210 e( 8 - 8) = 10.31679 eV 1 --> B_2 D_4 S_4 1211 1212 ************************************************************************** 1213 1214 ************************************************************************** 1215 1216 xk=( 0.06667, 0.06667, 0.00000 ) 1217 1218 Band symmetry, C_2v (mm2) point group: 1219 1220 e( 1 - 1) = -5.77108 eV 1 --> A_1 D_1 S_1 1221 e( 2 - 2) = 5.88437 eV 1 --> B_2 D_4 S_4 1222 e( 3 - 3) = 6.08481 eV 1 --> A_1 D_1 S_1 1223 e( 4 - 4) = 6.23740 eV 1 --> A_2 D_2 S_2 1224 e( 5 - 5) = 8.86268 eV 1 --> B_1 D_3 S_3 1225 e( 6 - 6) = 8.89866 eV 1 --> A_1 D_1 S_1 1226 e( 7 - 7) = 8.98030 eV 1 --> B_2 D_4 S_4 1227 e( 8 - 8) = 9.98984 eV 1 --> B_2 D_4 S_4 1228 1229 ************************************************************************** 1230 1231 ************************************************************************** 1232 1233 xk=( 0.03333, 0.03333, 0.00000 ) 1234 1235 Band symmetry, C_2v (mm2) point group: 1236 1237 e( 1 - 1) = -5.80001 eV 1 --> A_1 D_1 S_1 1238 e( 2 - 2) = 6.15326 eV 1 --> B_2 D_4 S_4 1239 e( 3 - 3) = 6.21108 eV 1 --> A_1 D_1 S_1 1240 e( 4 - 4) = 6.25059 eV 1 --> A_2 D_2 S_2 1241 e( 5 - 5) = 8.83221 eV 1 --> B_1 D_3 S_3 1242 e( 6 - 6) = 8.84212 eV 1 --> A_1 D_1 S_1 1243 e( 7 - 7) = 8.87317 eV 1 --> B_2 D_4 S_4 1244 e( 8 - 8) = 9.78820 eV 1 --> B_2 D_4 S_4 1245 1246 ************************************************************************** 1247 1248 ************************************************************************** 1249 1250 xk=( 0.00000, 0.00000, 0.00000 ) 1251 1252 point group O_h (m-3m) 1253 there are 10 classes 1254 the character table: 1255 1256 E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d 1257A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1258A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 1259E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 1260T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 1261T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 1262A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1263A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 1264E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 1265T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 1266T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 1267 1268 the symmetry operations in each class and the name of the first element: 1269 1270 E 1 1271 1272 8C3 17 19 20 18 24 21 22 23 1273 1274 3C2 2 4 3 1275 1276 6C4 7 8 15 16 12 11 1277 1278 6C2' 5 6 14 13 10 9 1279 1280 i 25 1281 1282 8S6 41 43 44 42 48 45 46 47 1283 1284 3s_h 26 28 27 1285 1286 6S4 31 32 39 40 36 35 1287 1288 6s_d 29 30 38 37 34 33 1289 1290 1291 Band symmetry, O_h (m-3m) point group: 1292 1293 e( 1 - 1) = -5.80989 eV 1 --> A_1g G_1 G_1+ 1294 e( 2 - 4) = 6.25489 eV 3 --> T_2g G_25' G_5+ 1295 e( 5 - 7) = 8.82205 eV 3 --> T_1u G_15 G_4- 1296 e( 8 - 8) = 9.72317 eV 1 --> A_2u G_2' G_2- 1297 1298 ************************************************************************** 1299 1300 BANDS : 0.59s CPU 0.62s WALL 1301 1302 1303 This run was terminated on: 15: 8:50 7Feb2017 1304 1305=------------------------------------------------------------------------------= 1306 JOB DONE. 1307=------------------------------------------------------------------------------= 1308