1 2 Program BANDS v.6.0 (svn rev. 13286) starts on 7Feb2017 at 16:10:16 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/Pt.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 237 111 42 3426 1114 229 31 Max 238 112 43 3429 1115 230 32 Sum 475 223 85 6855 2229 459 33 34 35 Check: negative/imaginary core charge= -0.000004 0.000000 36 high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 37 high-symmetry point: 1.0000 0.0000 0.0000 x coordinate 0.1000 38 high-symmetry point: 0.4000 0.2000 0.1000 x coordinate 0.1000 39 high-symmetry point: 0.4000 0.4000 0.0000 x coordinate 0.3236 40 high-symmetry point: 0.4000 0.4000 0.4000 x coordinate 0.7236 41 high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.8968 42 high-symmetry point: 0.7500 0.7500 0.0000 x coordinate 1.5092 43 44 Plottable bands (eV) written to file pt.band.gnu 45 Bands written to file pt.band 46 47 ************************************************************************** 48 49 xk=( 0.00000, 0.00000, 0.00000 ) 50 51 double point group O_h (m-3m) 52 there are 16 classes and 6 irreducible representations 53 the character table: 54 55 E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 56 -3C2 -6C2' 57G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 58G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 59G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 60G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 61G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 62G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 63 64 3s_h 6S4 -6S4 6s_d 65 -3s_h -6s_d 66G_6+ 0.00 1.41 -1.41 0.00 67G_7+ 0.00 -1.41 1.41 0.00 68G_8+ 0.00 0.00 0.00 0.00 69G_6- 0.00 -1.41 1.41 0.00 70G_7- 0.00 1.41 -1.41 0.00 71G_8- 0.00 0.00 0.00 0.00 72 73 the symmetry operations in each class and the name of the first element: 74 75 E 1 76 77 -E -1 78 79 8C3 17 19 20 18 24 21 22 23 80 81 -8C3 -17 -19 -20 -18 -24 -21 -22 -23 82 83 3C2 -3C2 2 -2 4 -4 3 -3 84 85 6C4 7 8 15 16 12 11 86 87 -6C4 -7 -8 -15 -16 -12 -11 88 89 6C2'-6C2' 5 -5 -6 6 14 -13 -14 13 10 -9 -10 9 90 91 i 25 92 93 -i -25 94 95 8S6 41 43 44 42 48 45 46 47 96 97 -8S6 -41 -43 -44 -42 -48 -45 -46 -47 98 99 3s_h-3s_h 26 -26 28 -28 27 -27 100 101 6S4 31 32 39 40 36 35 102 103 -6S4 -31 -32 -39 -40 -36 -35 104 105 6s_d-6s_d 29 -29 -30 30 38 -37 -38 37 34 -33 -34 33 106 107 108 Band symmetry, O_h (m-3m) double point group: 109 110 e( 1 - 2) = 7.27276 eV 2 --> G_6+ 111 e( 3 - 6) = 13.29709 eV 4 --> G_8+ 112 e( 7 - 8) = 14.29074 eV 2 --> G_7+ 113 e( 9 - 12) = 16.11861 eV 4 --> G_8+ 114 e( 13 - 14) = 34.84033 eV 2 --> G_7- 115 e( 15 - 16) = 38.36118 eV 2 --> G_6- 116 e( 17 - 18) = 39.65410 eV 2 --> ? 117 118 ************************************************************************** 119 120 ************************************************************************** 121 122 xk=( 0.10000, 0.00000, 0.00000 ) 123 124 double point group C_4v (4mm) 125 there are 7 classes and 2 irreducible representations 126 the character table: 127 128 E -E 2C4 -2C4 C2 2s_v 2s_d 129 -C2 -2s_v -2s_d 130G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 131G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 132 133 the symmetry operations in each class and the name of the first element: 134 135 E 1 136 137 -E -1 138 139 2C4 3 4 140 141 -2C4 -3 -4 142 143 C2 -C2 2 -2 144 145 2s_v-2s_v 5 -5 6 -6 146 147 2s_d-2s_d 7 -7 -8 8 148 149 150 Band symmetry, C_4v (4mm) double point group: 151 152 e( 1 - 2) = 7.40604 eV 2 --> G_6 D_6 153 e( 3 - 4) = 13.26509 eV 2 --> G_7 D_7 154 e( 5 - 6) = 13.35397 eV 2 --> G_6 D_6 155 e( 7 - 8) = 14.31452 eV 2 --> G_7 D_7 156 e( 9 - 10) = 16.03302 eV 2 --> G_6 D_6 157 e( 11 - 12) = 16.15011 eV 2 --> G_7 D_7 158 e( 13 - 14) = 35.02258 eV 2 --> G_7 D_7 159 e( 15 - 16) = 38.07556 eV 2 --> G_6 D_6 160 e( 17 - 18) = 39.12531 eV 2 --> G_6 D_6 161 162 ************************************************************************** 163 164 ************************************************************************** 165 166 xk=( 1.00000, 0.00000, 0.00000 ) 167 168 double point group D_4h(4/mmm) 169 there are 14 classes and 4 irreducible representations 170 the character table: 171 172 E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h 173 -C2 -2C2' -2C2' -s_h 174G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 175G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 176G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 177G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 178 179 2s_v 2s_d 180 -2s_v -2s_d 181G_6+ 0.00 0.00 182G_7+ 0.00 0.00 183G_6- 0.00 0.00 184G_7- 0.00 0.00 185 186 the symmetry operations in each class and the name of the first element: 187 188 E 1 189 190 -E -1 191 192 2C4 7 8 193 194 -2C4 -7 -8 195 196 C2 -C2 4 -4 197 198 2C2'-2C2' 2 -2 3 -3 199 200 2C2''-2C2' 5 6 -6 -5 201 202 i 9 203 204 -i -9 205 206 2S4 15 16 207 208 -2S4 -15 -16 209 210 s_h -s_h 12 -12 211 212 2s_v-2s_v 10 -10 11 -11 213 214 2s_d-2s_d 13 14 -14 -13 215 216 217 Band symmetry, D_4h(4/mmm) double point group: 218 219 e( 1 - 2) = 10.44152 eV 2 --> G_6+ M_6+ 220 e( 3 - 4) = 10.87289 eV 2 --> G_7+ M_7+ 221 e( 5 - 6) = 17.37370 eV 2 --> G_7+ M_7+ 222 e( 7 - 8) = 17.67676 eV 2 --> G_6+ M_6+ 223 e( 9 - 10) = 18.65866 eV 2 --> G_7+ M_7+ 224 e( 11 - 12) = 19.10272 eV 2 --> G_6- M_6- 225 e( 13 - 14) = 26.26864 eV 2 --> G_6+ M_6+ 226 e( 15 - 16) = 28.73755 eV 2 --> G_6- M_6- 227 e( 17 - 18) = 30.28077 eV 2 --> G_7- M_7- 228 229 ************************************************************************** 230 231 ************************************************************************** 232 233 xk=( 0.40000, 0.20000, 0.10000 ) 234 235 double point group C_1 (1) 236 there are 2 classes and 1 irreducible representations 237 the character table: 238 239 E -E 240 241G_2 1.00 -1.00 242 243 the symmetry operations in each class and the name of the first element: 244 245 E 1 246 247 -E -1 248 249 250 Band symmetry, C_1 (1) double point group: 251 252 e( 1 - 2) = 9.65964 eV 2 --> 2 G_2 253 e( 3 - 4) = 12.67626 eV 2 --> 2 G_2 254 e( 5 - 6) = 13.67312 eV 2 --> 2 G_2 255 e( 7 - 8) = 14.94324 eV 2 --> 2 G_2 256 e( 9 - 10) = 15.71767 eV 2 --> 2 G_2 257 e( 11 - 12) = 16.93251 eV 2 --> 2 G_2 258 e( 13 - 14) = 32.05025 eV 2 --> 2 G_2 259 e( 15 - 16) = 35.78180 eV 2 --> 2 G_2 260 e( 17 - 18) = 37.60567 eV 2 --> 2 G_2 261 262 ************************************************************************** 263 264 ************************************************************************** 265 266 xk=( 0.40000, 0.40000, 0.00000 ) 267 268 double point group C_2v (mm2) 269 there are 5 classes and 1 irreducible representations 270 the character table: 271 272 E -E C2 s_v s_v' 273 -C2 -s_v -s_v' 274G_5 2.00 -2.00 0.00 0.00 0.00 275 276 the symmetry operations in each class and the name of the first element: 277 278 E 1 279 280 -E -1 281 282 C2 -C2 2 -2 283 284 s_v -s_v 3 -3 285 286 s_v'-s_v' 4 -4 287 288 289 Band symmetry, C_2v (mm2) double point group: 290 291 e( 1 - 2) = 10.63620 eV 2 --> G_5 D_5 292 e( 3 - 4) = 12.67712 eV 2 --> G_5 D_5 293 e( 5 - 6) = 13.51623 eV 2 --> G_5 D_5 294 e( 7 - 8) = 15.02015 eV 2 --> G_5 D_5 295 e( 9 - 10) = 15.45417 eV 2 --> G_5 D_5 296 e( 11 - 12) = 18.07477 eV 2 --> G_5 D_5 297 e( 13 - 14) = 30.35053 eV 2 --> G_5 D_5 298 e( 15 - 16) = 32.89509 eV 2 --> G_5 D_5 299 e( 17 - 18) = 37.60605 eV 2 --> G_5 D_5 300 301 ************************************************************************** 302 303 ************************************************************************** 304 305 xk=( 0.40000, 0.40000, 0.40000 ) 306 307 double point group C_3v (3m) 308 there are 6 classes and 3 irreducible representations 309 the character table: 310 311 E -E 2C3 -2C3 3s_v -3s_v 312 313G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 314G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 315G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 316 317 imaginary part 318 319 E -E 2C3 -2C3 3s_v -3s_v 320 321G_4 0.00 0.00 0.00 0.00 0.00 0.00 322G_5 0.00 0.00 0.00 0.00 1.00 -1.00 323G_6 0.00 0.00 0.00 0.00 -1.00 1.00 324 325 the symmetry operations in each class and the name of the first element: 326 327 E 1 328 329 -E -1 330 331 2C3 2 3 332 333 -2C3 -2 -3 334 335 3s_v 4 5 -6 336 337 3s_v 6 -4 -5 338 339 340 Band symmetry, C_3v (3m) double point group: 341 342 e( 1 - 2) = 10.15523 eV 2 --> G_4 L_6 343 e( 3 - 4) = 13.22653 eV 2 --> G_5 L_4 344 e( 3 - 4) = 13.22653 eV 2 --> G_6 L_5 345 e( 5 - 6) = 14.27622 eV 2 --> G_4 L_6 346 e( 7 - 8) = 15.38915 eV 2 --> G_4 L_6 347 e( 9 - 10) = 17.06727 eV 2 --> G_4 L_6 348 e( 11 - 12) = 17.63151 eV 2 --> G_5 L_4 349 e( 11 - 12) = 17.63151 eV 2 --> G_6 L_5 350 e( 13 - 14) = 25.37076 eV 2 --> G_4 L_6 351 e( 15 - 16) = 34.29249 eV 2 --> G_4 L_6 352 e( 17 - 18) = 37.68814 eV 2 --> G_4 L_6 353 354 ************************************************************************** 355 356 ************************************************************************** 357 358 xk=( 0.50000, 0.50000, 0.50000 ) 359 360 double point group D_3d (-3m) 361 there are 12 classes and 6 irreducible representations 362 the character table: 363 364 E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 365 366G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 367G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 368G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 369G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 370G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 371G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 372 373 imaginary part 374 375 E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v 376 377G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 378G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 379G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 380G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 381G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 382G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 383 384 the symmetry operations in each class and the name of the first element: 385 386 E 1 387 388 -E -1 389 390 2C3 5 6 391 392 -2C3 -5 -6 393 394 3C2' 2 -4 3 395 396 3C2' 4 -3 -2 397 398 i 7 399 400 -i -7 401 402 2S6 11 12 403 404 -2S6 -11 -12 405 406 3s_v 8 -10 9 407 408 3s_v 10 -9 -8 409 410 411 Band symmetry, D_3d (-3m) double point group: 412 413 e( 1 - 2) = 10.17386 eV 2 --> G_4+ L_6+ 414 e( 3 - 4) = 13.14181 eV 2 --> G_5+ L_4+ 415 e( 3 - 4) = 13.14181 eV 2 --> G_6+ L_5+ 416 e( 5 - 6) = 14.15813 eV 2 --> G_4+ L_6+ 417 e( 7 - 8) = 16.90339 eV 2 --> G_4- L_6- 418 e( 9 - 10) = 17.29895 eV 2 --> G_4+ L_6+ 419 e( 11 - 12) = 17.96293 eV 2 --> G_5+ L_4+ 420 e( 11 - 12) = 17.96293 eV 2 --> G_6+ L_5+ 421 e( 13 - 14) = 23.35729 eV 2 --> G_4+ L_6+ 422 e( 15 - 16) = 33.87802 eV 2 --> G_4- L_6- 423 e( 17 - 18) = 36.95412 eV 2 --> G_4- L_6- 424 425 ************************************************************************** 426 427 ************************************************************************** 428 429 xk=( 0.75000, 0.75000, 0.00000 ) 430 431 double point group C_2v (mm2) 432 there are 5 classes and 1 irreducible representations 433 the character table: 434 435 E -E C2 s_v s_v' 436 -C2 -s_v -s_v' 437G_5 2.00 -2.00 0.00 0.00 0.00 438 439 the symmetry operations in each class and the name of the first element: 440 441 E 1 442 443 -E -1 444 445 C2 -C2 2 -2 446 447 s_v -s_v 3 -3 448 449 s_v'-s_v' 4 -4 450 451 452 Band symmetry, C_2v (mm2) double point group: 453 454 e( 1 - 2) = 11.23668 eV 2 --> G_5 D_5 455 e( 3 - 4) = 11.98596 eV 2 --> G_5 D_5 456 e( 5 - 6) = 14.56655 eV 2 --> G_5 D_5 457 e( 7 - 8) = 16.24876 eV 2 --> G_5 D_5 458 e( 9 - 10) = 17.53286 eV 2 --> G_5 D_5 459 e( 11 - 12) = 23.32611 eV 2 --> G_5 D_5 460 e( 13 - 14) = 24.22459 eV 2 --> G_5 D_5 461 e( 15 - 16) = 27.55338 eV 2 --> G_5 D_5 462 e( 17 - 18) = 32.69166 eV 2 --> G_5 D_5 463 464 ************************************************************************** 465 466 BANDS : 2.93s CPU 2.99s WALL 467 468 469 This run was terminated on: 16:10:19 7Feb2017 470 471=------------------------------------------------------------------------------= 472 JOB DONE. 473=------------------------------------------------------------------------------= 474