1 2 Program SIMPLE v.6.3 starts on 14Dec2018 at 14: 0:46 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 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 8 URL http://www.quantum-espresso.org", 9 in publications or presentations arising from this work. More details at 10 http://www.quantum-espresso.org/quote 11 12 Parallel version (MPI & OpenMP), running on 64 processor cores 13 Number of MPI processes: 4 14 Threads/MPI process: 16 15 16 MPI processes distributed on 1 nodes 17 R & G space division: proc/nbgrp/npool/nimage = 4 18 19 Reading data from directory: 20 /marconi_scratch/userexternal/pumari00/tmp/ag.save/ 21 22 IMPORTANT: XC functional enforced from input : 23 Exchange-correlation = PBE ( 1 4 3 4 0 0) 24 Any further DFT definition will be discarded 25 Please, verify this is what you really want 26 27 28 Parallelization info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Min 107 107 40 1454 1454 340 32 Max 109 109 41 1455 1455 342 33 Sum 433 433 163 5817 5817 1363 34 35 nkstot= 15 36 after first init 37 after g stuff 38 after wfc waves 39 after davcio 40 41 42 bravais-lattice index = 2 43 lattice parameter (alat) = 7.8500 a.u. 44 unit-cell volume = 120.9342 (a.u.)^3 45 number of atoms/cell = 1 46 number of atomic types = 1 47 number of electrons = 19.00 48 number of Kohn-Sham states= 20 49 kinetic-energy cutoff = 50.0000 Ry 50 charge density cutoff = 200.0000 Ry 51 Exchange-correlation = PBE ( 1 4 3 4 0 0) 52 53 celldm(1)= 7.850000 celldm(2)= 0.000000 celldm(3)= 0.000000 54 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 55 56 crystal axes: (cart. coord. in units of alat) 57 a(1) = ( -0.500000 0.000000 0.500000 ) 58 a(2) = ( 0.000000 0.500000 0.500000 ) 59 a(3) = ( -0.500000 0.500000 0.000000 ) 60 61 reciprocal axes: (cart. coord. in units 2 pi/alat) 62 b(1) = ( -1.000000 -1.000000 1.000000 ) 63 b(2) = ( 1.000000 1.000000 1.000000 ) 64 b(3) = ( -1.000000 1.000000 -1.000000 ) 65 66 67 PseudoPot. # 1 for Ag read from file: 68 /marconi/home/userexternal/pumari00/QE_LAST/develop/GWW/examples/example04/Ag_ONCV_PBE-1.0.upf 69 MD5 check sum: 1729d99cb13f85829ebd93c2bd5b61b4 70 Pseudo is Norm-conserving, Zval = 19.0 71 Generated using ONCVPSP code by D. R. Hamann 72 Using radial grid of 602 points, 6 beta functions with: 73 l(1) = 0 74 l(2) = 0 75 l(3) = 1 76 l(4) = 1 77 l(5) = 2 78 l(6) = 2 79 80 atomic species valence mass pseudopotential 81 Ag 19.00 196.96657 Ag( 1.00) 82 83 No symmetry found 84 85 86 87 Cartesian axes 88 89 site n. atom positions (alat units) 90 1 Ag tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 91 92 number of k points= 15 mv smearing, width (Ry)= 0.0200 93 cart. coord. in units 2pi/alat 94 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1333333 95 k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1333333 96 k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1333333 97 k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1333333 98 k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1333333 99 k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1333333 100 k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1333333 101 k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1333333 102 k( 9) = ( -1.0000000 1.0000000 -1.0000000), wk = 0.1333333 103 k( 10) = ( 1.0000000 1.0000000 1.0000000), wk = 0.1333333 104 k( 11) = ( -1.0000000 -1.0000000 1.0000000), wk = 0.1333333 105 k( 12) = ( 0.0000000 0.0000000 2.0000000), wk = 0.1333333 106 k( 13) = ( -2.0000000 0.0000000 0.0000000), wk = 0.1333333 107 k( 14) = ( 0.0000000 2.0000000 0.0000000), wk = 0.1333333 108 k( 15) = ( -1.0000000 1.0000000 1.0000000), wk = 0.1333333 109 110 Dense grid: 5817 G-vectors FFT dimensions: ( 25, 25, 25) 111 112 k = 0.0000 0.0000 0.0000 band energies (ev): 113 114 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 115 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 116 41.3537 41.3537 45.3358 45.3358 117 118 k =-0.5000 0.5000-0.5000 band energies (ev): 119 120 -75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725 121 13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599 122 41.8985 49.1224 49.1224 50.7325 123 124 k = 0.5000 0.5000 0.5000 band energies (ev): 125 126 -75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725 127 13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599 128 41.8985 49.1224 49.1224 50.7325 129 130 k = 0.0000 1.0000 0.0000 band energies (ev): 131 132 -75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614 133 14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777 134 50.6767 52.3287 52.3287 53.9354 135 136 k =-0.5000-0.5000 0.5000 band energies (ev): 137 138 -75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725 139 13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599 140 41.8985 49.1224 49.1224 50.7325 141 142 k =-1.0000 0.0000 0.0000 band energies (ev): 143 144 -75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614 145 14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777 146 50.6767 52.3287 52.3287 53.9354 147 148 k = 0.0000 0.0000 1.0000 band energies (ev): 149 150 -75.1175 -38.6379 -38.5627 -38.5627 10.7066 10.8272 13.8431 14.0614 151 14.0614 18.4977 23.1957 27.3138 27.3138 33.3527 33.4346 46.4777 152 50.6767 52.3287 52.3287 53.9354 153 154 k =-0.5000 0.5000 0.5000 band energies (ev): 155 156 -75.1219 -38.6441 -38.5316 -38.5316 10.7395 12.1807 12.1807 13.8725 157 13.8725 16.5743 20.1702 32.1603 34.3074 34.3074 38.8599 38.8599 158 41.8985 49.1224 49.1224 50.7325 159 160 k =-1.0000 1.0000-1.0000 band energies (ev): 161 162 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 163 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 164 41.3537 41.3537 45.3358 45.3358 165 166 k = 1.0000 1.0000 1.0000 band energies (ev): 167 168 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 169 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 170 41.3537 41.3537 45.3358 45.3358 171 172 k =-1.0000-1.0000 1.0000 band energies (ev): 173 174 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 175 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 176 41.3537 41.3537 45.3358 45.3358 177 178 k = 0.0000 0.0000 2.0000 band energies (ev): 179 180 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 181 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 182 41.3537 41.3537 45.3358 45.3358 183 184 k =-2.0000 0.0000 0.0000 band energies (ev): 185 186 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 187 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 188 41.3537 41.3537 45.3358 45.3358 189 190 k = 0.0000 2.0000 0.0000 band energies (ev): 191 192 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 193 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 194 41.3537 41.3537 45.3358 45.3358 195 196 k =-1.0000 1.0000 1.0000 band energies (ev): 197 198 -75.1352 -38.5112 -38.5112 -38.5112 9.4304 12.1983 12.1983 12.1983 199 13.1451 13.1451 32.9807 36.1928 36.1928 36.1928 40.7579 41.3537 200 41.3537 41.3537 45.3358 45.3358 201 202 the Fermi energy is 14.2027 ev 203 NPWX NPW_MAX 185 307 204 K POINT: 2 205 DIMENSION OF BASIS 34 206 wfc_loop : 0.21s CPU 0.02s WALL ( 1 calls) 207 wfc_optimal : 0.10s CPU 0.01s WALL ( 1 calls) 208 zgemm : 0.10s CPU 0.01s WALL ( 20 calls) 209 K POINT: 3 210 DIMENSION OF BASIS 44 211 wfc_loop : 0.33s CPU 0.03s WALL ( 2 calls) 212 wfc_optimal : 0.18s CPU 0.01s WALL ( 2 calls) 213 zgemm : 0.14s CPU 0.02s WALL ( 37 calls) 214 K POINT: 4 215 DIMENSION OF BASIS 47 216 wfc_loop : 0.44s CPU 0.04s WALL ( 3 calls) 217 wfc_optimal : 0.24s CPU 0.02s WALL ( 3 calls) 218 zgemm : 0.19s CPU 0.02s WALL ( 50 calls) 219 K POINT: 5 220 DIMENSION OF BASIS 56 221 wfc_loop : 0.56s CPU 0.05s WALL ( 4 calls) 222 wfc_optimal : 0.31s CPU 0.02s WALL ( 4 calls) 223 zgemm : 0.22s CPU 0.02s WALL ( 67 calls) 224 K POINT: 6 225 DIMENSION OF BASIS 58 226 wfc_loop : 0.63s CPU 0.05s WALL ( 5 calls) 227 wfc_optimal : 0.33s CPU 0.02s WALL ( 5 calls) 228 zgemm : 0.23s CPU 0.02s WALL ( 71 calls) 229 K POINT: 7 230 DIMENSION OF BASIS 61 231 wfc_loop : 0.71s CPU 0.06s WALL ( 6 calls) 232 wfc_optimal : 0.36s CPU 0.03s WALL ( 6 calls) 233 zgemm : 0.25s CPU 0.02s WALL ( 76 calls) 234 K POINT: 8 235 DIMENSION OF BASIS 62 236 wfc_loop : 0.78s CPU 0.06s WALL ( 7 calls) 237 wfc_optimal : 0.38s CPU 0.03s WALL ( 7 calls) 238 zgemm : 0.26s CPU 0.02s WALL ( 78 calls) 239 K POINT: 9 240 DIMENSION OF BASIS 69 241 wfc_loop : 0.90s CPU 0.07s WALL ( 8 calls) 242 wfc_optimal : 0.44s CPU 0.03s WALL ( 8 calls) 243 zgemm : 0.29s CPU 0.03s WALL ( 94 calls) 244 K POINT: 10 245 DIMENSION OF BASIS 74 246 wfc_loop : 1.01s CPU 0.08s WALL ( 9 calls) 247 wfc_optimal : 0.50s CPU 0.04s WALL ( 9 calls) 248 zgemm : 0.33s CPU 0.03s WALL ( 109 calls) 249 K POINT: 11 250 DIMENSION OF BASIS 81 251 wfc_loop : 1.13s CPU 0.09s WALL ( 10 calls) 252 wfc_optimal : 0.56s CPU 0.04s WALL ( 10 calls) 253 zgemm : 0.36s CPU 0.03s WALL ( 123 calls) 254 K POINT: 12 255 DIMENSION OF BASIS 89 256 wfc_loop : 1.27s CPU 0.10s WALL ( 11 calls) 257 wfc_optimal : 0.63s CPU 0.05s WALL ( 11 calls) 258 zgemm : 0.40s CPU 0.04s WALL ( 139 calls) 259 K POINT: 13 260 DIMENSION OF BASIS 97 261 wfc_loop : 1.41s CPU 0.11s WALL ( 12 calls) 262 wfc_optimal : 0.69s CPU 0.05s WALL ( 12 calls) 263 zgemm : 0.44s CPU 0.04s WALL ( 155 calls) 264 K POINT: 14 265 DIMENSION OF BASIS 103 266 wfc_loop : 1.55s CPU 0.12s WALL ( 13 calls) 267 wfc_optimal : 0.75s CPU 0.06s WALL ( 13 calls) 268 zgemm : 0.48s CPU 0.04s WALL ( 168 calls) 269 K POINT: 15 270 DIMENSION OF BASIS 104 271 wfc_loop : 1.64s CPU 0.13s WALL ( 14 calls) 272 wfc_optimal : 0.78s CPU 0.06s WALL ( 14 calls) 273 zgemm : 0.51s CPU 0.04s WALL ( 173 calls) 274 IK 1 275 IK 2 276 IK 3 277 IK 4 278 IK 5 279 IK 6 280 IK 7 281 IK 8 282 IK 9 283 IK 10 284 IK 11 285 IK 12 286 IK 13 287 IK 14 288 IK 15 289 290 TOTAL NUMBER OF OPTIMAL BASIS VECTORS : 104 291 292 ********************************************************* 293 Preparing for subsequent IP calculation (for simple_ip.x) 294 ********************************************************* 295 296 Compute and store (in files prefix.hamiltonian and prefix.hamiltonian_k) the 297 matrix elements needed for the k-dependent Hamiltonian in the optimal basis: 298 K0_ij 299 K1_ij 300 Vloc_ij 301 Vnonloc_ij(k) (projectors) 302 WARNING: Non local commutator from the velocity operator will NOT be computed 303 Total number of k-points: 1000 304 k-point: 1 305 k-point: 2 306 k-point: 3 307 k-point: 4 308 k-point: 5 309 k-point: 6 310 k-point: 7 311 k-point: 8 312 k-point: 9 313 k-point: 10 314 k-point: 11 315 k-point: 12 316 k-point: 13 317 k-point: 14 318 k-point: 15 319 k-point: 16 320 k-point: 17 321 k-point: 18 322 k-point: 19 323 k-point: 20 324 k-point: 21 325 k-point: 22 326 k-point: 23 327 k-point: 24 328 k-point: 25 329 k-point: 26 330 k-point: 27 331 k-point: 28 332 k-point: 29 333 k-point: 30 334 k-point: 31 335 k-point: 32 336 k-point: 33 337 k-point: 34 338 k-point: 35 339 k-point: 36 340 k-point: 37 341 k-point: 38 342 k-point: 39 343 k-point: 40 344 k-point: 41 345 k-point: 42 346 k-point: 43 347 k-point: 44 348 k-point: 45 349 k-point: 46 350 k-point: 47 351 k-point: 48 352 k-point: 49 353 k-point: 50 354 k-point: 51 355 k-point: 52 356 k-point: 53 357 k-point: 54 358 k-point: 55 359 k-point: 56 360 k-point: 57 361 k-point: 58 362 k-point: 59 363 k-point: 60 364 k-point: 61 365 k-point: 62 366 k-point: 63 367 k-point: 64 368 k-point: 65 369 k-point: 66 370 k-point: 67 371 k-point: 68 372 k-point: 69 373 k-point: 70 374 k-point: 71 375 k-point: 72 376 k-point: 73 377 k-point: 74 378 k-point: 75 379 k-point: 76 380 k-point: 77 381 k-point: 78 382 k-point: 79 383 k-point: 80 384 k-point: 81 385 k-point: 82 386 k-point: 83 387 k-point: 84 388 k-point: 85 389 k-point: 86 390 k-point: 87 391 k-point: 88 392 k-point: 89 393 k-point: 90 394 k-point: 91 395 k-point: 92 396 k-point: 93 397 k-point: 94 398 k-point: 95 399 k-point: 96 400 k-point: 97 401 k-point: 98 402 k-point: 99 403 k-point: 100 404 k-point: 101 405 k-point: 102 406 k-point: 103 407 k-point: 104 408 k-point: 105 409 k-point: 106 410 k-point: 107 411 k-point: 108 412 k-point: 109 413 k-point: 110 414 k-point: 111 415 k-point: 112 416 k-point: 113 417 k-point: 114 418 k-point: 115 419 k-point: 116 420 k-point: 117 421 k-point: 118 422 k-point: 119 423 k-point: 120 424 k-point: 121 425 k-point: 122 426 k-point: 123 427 k-point: 124 428 k-point: 125 429 k-point: 126 430 k-point: 127 431 k-point: 128 432 k-point: 129 433 k-point: 130 434 k-point: 131 435 k-point: 132 436 k-point: 133 437 k-point: 134 438 k-point: 135 439 k-point: 136 440 k-point: 137 441 k-point: 138 442 k-point: 139 443 k-point: 140 444 k-point: 141 445 k-point: 142 446 k-point: 143 447 k-point: 144 448 k-point: 145 449 k-point: 146 450 k-point: 147 451 k-point: 148 452 k-point: 149 453 k-point: 150 454 k-point: 151 455 k-point: 152 456 k-point: 153 457 k-point: 154 458 k-point: 155 459 k-point: 156 460 k-point: 157 461 k-point: 158 462 k-point: 159 463 k-point: 160 464 k-point: 161 465 k-point: 162 466 k-point: 163 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k-point: 281 585 k-point: 282 586 k-point: 283 587 k-point: 284 588 k-point: 285 589 k-point: 286 590 k-point: 287 591 k-point: 288 592 k-point: 289 593 k-point: 290 594 k-point: 291 595 k-point: 292 596 k-point: 293 597 k-point: 294 598 k-point: 295 599 k-point: 296 600 k-point: 297 601 k-point: 298 602 k-point: 299 603 k-point: 300 604 k-point: 301 605 k-point: 302 606 k-point: 303 607 k-point: 304 608 k-point: 305 609 k-point: 306 610 k-point: 307 611 k-point: 308 612 k-point: 309 613 k-point: 310 614 k-point: 311 615 k-point: 312 616 k-point: 313 617 k-point: 314 618 k-point: 315 619 k-point: 316 620 k-point: 317 621 k-point: 318 622 k-point: 319 623 k-point: 320 624 k-point: 321 625 k-point: 322 626 k-point: 323 627 k-point: 324 628 k-point: 325 629 k-point: 326 630 k-point: 327 631 k-point: 328 632 k-point: 329 633 k-point: 330 634 k-point: 331 635 k-point: 332 636 k-point: 333 637 k-point: 334 638 k-point: 335 639 k-point: 336 640 k-point: 337 641 k-point: 338 642 k-point: 339 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k-point: 457 761 k-point: 458 762 k-point: 459 763 k-point: 460 764 k-point: 461 765 k-point: 462 766 k-point: 463 767 k-point: 464 768 k-point: 465 769 k-point: 466 770 k-point: 467 771 k-point: 468 772 k-point: 469 773 k-point: 470 774 k-point: 471 775 k-point: 472 776 k-point: 473 777 k-point: 474 778 k-point: 475 779 k-point: 476 780 k-point: 477 781 k-point: 478 782 k-point: 479 783 k-point: 480 784 k-point: 481 785 k-point: 482 786 k-point: 483 787 k-point: 484 788 k-point: 485 789 k-point: 486 790 k-point: 487 791 k-point: 488 792 k-point: 489 793 k-point: 490 794 k-point: 491 795 k-point: 492 796 k-point: 493 797 k-point: 494 798 k-point: 495 799 k-point: 496 800 k-point: 497 801 k-point: 498 802 k-point: 499 803 k-point: 500 804 k-point: 501 805 k-point: 502 806 k-point: 503 807 k-point: 504 808 k-point: 505 809 k-point: 506 810 k-point: 507 811 k-point: 508 812 k-point: 509 813 k-point: 510 814 k-point: 511 815 k-point: 512 816 k-point: 513 817 k-point: 514 818 k-point: 515 819 k-point: 516 820 k-point: 517 821 k-point: 518 822 k-point: 519 823 k-point: 520 824 k-point: 521 825 k-point: 522 826 k-point: 523 827 k-point: 524 828 k-point: 525 829 k-point: 526 830 k-point: 527 831 k-point: 528 832 k-point: 529 833 k-point: 530 834 k-point: 531 835 k-point: 532 836 k-point: 533 837 k-point: 534 838 k-point: 535 839 k-point: 536 840 k-point: 537 841 k-point: 538 842 k-point: 539 843 k-point: 540 844 k-point: 541 845 k-point: 542 846 k-point: 543 847 k-point: 544 848 k-point: 545 849 k-point: 546 850 k-point: 547 851 k-point: 548 852 k-point: 549 853 k-point: 550 854 k-point: 551 855 k-point: 552 856 k-point: 553 857 k-point: 554 858 k-point: 555 859 k-point: 556 860 k-point: 557 861 k-point: 558 862 k-point: 559 863 k-point: 560 864 k-point: 561 865 k-point: 562 866 k-point: 563 867 k-point: 564 868 k-point: 565 869 k-point: 566 870 k-point: 567 871 k-point: 568 872 k-point: 569 873 k-point: 570 874 k-point: 571 875 k-point: 572 876 k-point: 573 877 k-point: 574 878 k-point: 575 879 k-point: 576 880 k-point: 577 881 k-point: 578 882 k-point: 579 883 k-point: 580 884 k-point: 581 885 k-point: 582 886 k-point: 583 887 k-point: 584 888 k-point: 585 889 k-point: 586 890 k-point: 587 891 k-point: 588 892 k-point: 589 893 k-point: 590 894 k-point: 591 895 k-point: 592 896 k-point: 593 897 k-point: 594 898 k-point: 595 899 k-point: 596 900 k-point: 597 901 k-point: 598 902 k-point: 599 903 k-point: 600 904 k-point: 601 905 k-point: 602 906 k-point: 603 907 k-point: 604 908 k-point: 605 909 k-point: 606 910 k-point: 607 911 k-point: 608 912 k-point: 609 913 k-point: 610 914 k-point: 611 915 k-point: 612 916 k-point: 613 917 k-point: 614 918 k-point: 615 919 k-point: 616 920 k-point: 617 921 k-point: 618 922 k-point: 619 923 k-point: 620 924 k-point: 621 925 k-point: 622 926 k-point: 623 927 k-point: 624 928 k-point: 625 929 k-point: 626 930 k-point: 627 931 k-point: 628 932 k-point: 629 933 k-point: 630 934 k-point: 631 935 k-point: 632 936 k-point: 633 937 k-point: 634 938 k-point: 635 939 k-point: 636 940 k-point: 637 941 k-point: 638 942 k-point: 639 943 k-point: 640 944 k-point: 641 945 k-point: 642 946 k-point: 643 947 k-point: 644 948 k-point: 645 949 k-point: 646 950 k-point: 647 951 k-point: 648 952 k-point: 649 953 k-point: 650 954 k-point: 651 955 k-point: 652 956 k-point: 653 957 k-point: 654 958 k-point: 655 959 k-point: 656 960 k-point: 657 961 k-point: 658 962 k-point: 659 963 k-point: 660 964 k-point: 661 965 k-point: 662 966 k-point: 663 967 k-point: 664 968 k-point: 665 969 k-point: 666 970 k-point: 667 971 k-point: 668 972 k-point: 669 973 k-point: 670 974 k-point: 671 975 k-point: 672 976 k-point: 673 977 k-point: 674 978 k-point: 675 979 k-point: 676 980 k-point: 677 981 k-point: 678 982 k-point: 679 983 k-point: 680 984 k-point: 681 985 k-point: 682 986 k-point: 683 987 k-point: 684 988 k-point: 685 989 k-point: 686 990 k-point: 687 991 k-point: 688 992 k-point: 689 993 k-point: 690 994 k-point: 691 995 k-point: 692 996 k-point: 693 997 k-point: 694 998 k-point: 695 999 k-point: 696 1000 k-point: 697 1001 k-point: 698 1002 k-point: 699 1003 k-point: 700 1004 k-point: 701 1005 k-point: 702 1006 k-point: 703 1007 k-point: 704 1008 k-point: 705 1009 k-point: 706 1010 k-point: 707 1011 k-point: 708 1012 k-point: 709 1013 k-point: 710 1014 k-point: 711 1015 k-point: 712 1016 k-point: 713 1017 k-point: 714 1018 k-point: 715 1019 k-point: 716 1020 k-point: 717 1021 k-point: 718 1022 k-point: 719 1023 k-point: 720 1024 k-point: 721 1025 k-point: 722 1026 k-point: 723 1027 k-point: 724 1028 k-point: 725 1029 k-point: 726 1030 k-point: 727 1031 k-point: 728 1032 k-point: 729 1033 k-point: 730 1034 k-point: 731 1035 k-point: 732 1036 k-point: 733 1037 k-point: 734 1038 k-point: 735 1039 k-point: 736 1040 k-point: 737 1041 k-point: 738 1042 k-point: 739 1043 k-point: 740 1044 k-point: 741 1045 k-point: 742 1046 k-point: 743 1047 k-point: 744 1048 k-point: 745 1049 k-point: 746 1050 k-point: 747 1051 k-point: 748 1052 k-point: 749 1053 k-point: 750 1054 k-point: 751 1055 k-point: 752 1056 k-point: 753 1057 k-point: 754 1058 k-point: 755 1059 k-point: 756 1060 k-point: 757 1061 k-point: 758 1062 k-point: 759 1063 k-point: 760 1064 k-point: 761 1065 k-point: 762 1066 k-point: 763 1067 k-point: 764 1068 k-point: 765 1069 k-point: 766 1070 k-point: 767 1071 k-point: 768 1072 k-point: 769 1073 k-point: 770 1074 k-point: 771 1075 k-point: 772 1076 k-point: 773 1077 k-point: 774 1078 k-point: 775 1079 k-point: 776 1080 k-point: 777 1081 k-point: 778 1082 k-point: 779 1083 k-point: 780 1084 k-point: 781 1085 k-point: 782 1086 k-point: 783 1087 k-point: 784 1088 k-point: 785 1089 k-point: 786 1090 k-point: 787 1091 k-point: 788 1092 k-point: 789 1093 k-point: 790 1094 k-point: 791 1095 k-point: 792 1096 k-point: 793 1097 k-point: 794 1098 k-point: 795 1099 k-point: 796 1100 k-point: 797 1101 k-point: 798 1102 k-point: 799 1103 k-point: 800 1104 k-point: 801 1105 k-point: 802 1106 k-point: 803 1107 k-point: 804 1108 k-point: 805 1109 k-point: 806 1110 k-point: 807 1111 k-point: 808 1112 k-point: 809 1113 k-point: 810 1114 k-point: 811 1115 k-point: 812 1116 k-point: 813 1117 k-point: 814 1118 k-point: 815 1119 k-point: 816 1120 k-point: 817 1121 k-point: 818 1122 k-point: 819 1123 k-point: 820 1124 k-point: 821 1125 k-point: 822 1126 k-point: 823 1127 k-point: 824 1128 k-point: 825 1129 k-point: 826 1130 k-point: 827 1131 k-point: 828 1132 k-point: 829 1133 k-point: 830 1134 k-point: 831 1135 k-point: 832 1136 k-point: 833 1137 k-point: 834 1138 k-point: 835 1139 k-point: 836 1140 k-point: 837 1141 k-point: 838 1142 k-point: 839 1143 k-point: 840 1144 k-point: 841 1145 k-point: 842 1146 k-point: 843 1147 k-point: 844 1148 k-point: 845 1149 k-point: 846 1150 k-point: 847 1151 k-point: 848 1152 k-point: 849 1153 k-point: 850 1154 k-point: 851 1155 k-point: 852 1156 k-point: 853 1157 k-point: 854 1158 k-point: 855 1159 k-point: 856 1160 k-point: 857 1161 k-point: 858 1162 k-point: 859 1163 k-point: 860 1164 k-point: 861 1165 k-point: 862 1166 k-point: 863 1167 k-point: 864 1168 k-point: 865 1169 k-point: 866 1170 k-point: 867 1171 k-point: 868 1172 k-point: 869 1173 k-point: 870 1174 k-point: 871 1175 k-point: 872 1176 k-point: 873 1177 k-point: 874 1178 k-point: 875 1179 k-point: 876 1180 k-point: 877 1181 k-point: 878 1182 k-point: 879 1183 k-point: 880 1184 k-point: 881 1185 k-point: 882 1186 k-point: 883 1187 k-point: 884 1188 k-point: 885 1189 k-point: 886 1190 k-point: 887 1191 k-point: 888 1192 k-point: 889 1193 k-point: 890 1194 k-point: 891 1195 k-point: 892 1196 k-point: 893 1197 k-point: 894 1198 k-point: 895 1199 k-point: 896 1200 k-point: 897 1201 k-point: 898 1202 k-point: 899 1203 k-point: 900 1204 k-point: 901 1205 k-point: 902 1206 k-point: 903 1207 k-point: 904 1208 k-point: 905 1209 k-point: 906 1210 k-point: 907 1211 k-point: 908 1212 k-point: 909 1213 k-point: 910 1214 k-point: 911 1215 k-point: 912 1216 k-point: 913 1217 k-point: 914 1218 k-point: 915 1219 k-point: 916 1220 k-point: 917 1221 k-point: 918 1222 k-point: 919 1223 k-point: 920 1224 k-point: 921 1225 k-point: 922 1226 k-point: 923 1227 k-point: 924 1228 k-point: 925 1229 k-point: 926 1230 k-point: 927 1231 k-point: 928 1232 k-point: 929 1233 k-point: 930 1234 k-point: 931 1235 k-point: 932 1236 k-point: 933 1237 k-point: 934 1238 k-point: 935 1239 k-point: 936 1240 k-point: 937 1241 k-point: 938 1242 k-point: 939 1243 k-point: 940 1244 k-point: 941 1245 k-point: 942 1246 k-point: 943 1247 k-point: 944 1248 k-point: 945 1249 k-point: 946 1250 k-point: 947 1251 k-point: 948 1252 k-point: 949 1253 k-point: 950 1254 k-point: 951 1255 k-point: 952 1256 k-point: 953 1257 k-point: 954 1258 k-point: 955 1259 k-point: 956 1260 k-point: 957 1261 k-point: 958 1262 k-point: 959 1263 k-point: 960 1264 k-point: 961 1265 k-point: 962 1266 k-point: 963 1267 k-point: 964 1268 k-point: 965 1269 k-point: 966 1270 k-point: 967 1271 k-point: 968 1272 k-point: 969 1273 k-point: 970 1274 k-point: 971 1275 k-point: 972 1276 k-point: 973 1277 k-point: 974 1278 k-point: 975 1279 k-point: 976 1280 k-point: 977 1281 k-point: 978 1282 k-point: 979 1283 k-point: 980 1284 k-point: 981 1285 k-point: 982 1286 k-point: 983 1287 k-point: 984 1288 k-point: 985 1289 k-point: 986 1290 k-point: 987 1291 k-point: 988 1292 k-point: 989 1293 k-point: 990 1294 k-point: 991 1295 k-point: 992 1296 k-point: 993 1297 k-point: 994 1298 k-point: 995 1299 k-point: 996 1300 k-point: 997 1301 k-point: 998 1302 k-point: 999 1303 k-point: 1000 1304 1305 ********************************** 1306 Matrix elements computed and saved 1307 ********************************** 1308 1309 INPUT PARAMETERS: 1310 s_bands [a.u.] = 0.01000 1311 k-grid = 10 10 10 1312 nonlocal_commutator = False 1313 1314 K0 : 0.15s CPU 0.01s WALL ( 1 calls) 1315 K1 : 0.10s CPU 0.01s WALL ( 1 calls) 1316 Vloc : 1.29s CPU 0.09s WALL ( 1 calls) 1317 Vnloc : 18.11s CPU 1.28s WALL ( 1000 calls) 1318 Vnloc_write : 3.05s CPU 0.52s WALL ( 100 calls) 1319 commutator : 0.64s CPU 0.05s WALL ( 1000 calls) 1320 khamiltonian : 25.87s CPU 2.15s WALL ( 1 calls) 1321 optimal_basi : 2.23s CPU 0.17s WALL ( 1 calls) 1322 simple : 34.04s CPU 3.23s WALL ( 1 calls) 1323