1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:13:28 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 Serial version 12 Reading input from pbe0-si111.in 13 14 Current dimensions of program PWSCF are: 15 Max number of different atomic species (ntypx) = 10 16 Max number of k-points (npk) = 40000 17 Max angular momentum in pseudopotentials (lmaxx) = 3 18 19 IMPORTANT: XC functional enforced from input : 20 Exchange-correlation = PBE0 ( 6 4 8 4 0 0) 21 EXX-fraction = 0.25 22 Any further DFT definition will be discarded 23 Please, verify this is what you really want 24 25 EXX: setup a grid of 10 q-points centered on each k-point 26 (k+q)-points: 27 -0.1250000 0.1250000 0.1250000 1 1 28 -0.3750000 0.3750000 -0.1250000 2 1 29 0.3750000 -0.3750000 0.6250000 3 1 30 0.1250000 -0.1250000 0.3750000 4 1 31 -0.1250000 0.6250000 0.1250000 5 1 32 0.6250000 -0.1250000 0.8750000 6 1 33 0.3750000 0.1250000 0.6250000 7 1 34 -0.1250000 -0.8750000 0.1250000 8 1 35 -0.3750000 0.3750000 0.3750000 9 1 36 0.3750000 -0.3750000 1.1250000 10 1 37 38 G-vector sticks info 39 -------------------- 40 sticks: dense smooth PW G-vecs: dense smooth PW 41 Sum 163 163 61 1459 1459 331 42 43 44 45 bravais-lattice index = 2 46 lattice parameter (alat) = 10.2000 a.u. 47 unit-cell volume = 265.3020 (a.u.)^3 48 number of atoms/cell = 2 49 number of atomic types = 1 50 number of electrons = 8.00 51 number of Kohn-Sham states= 8 52 kinetic-energy cutoff = 12.0000 Ry 53 charge density cutoff = 48.0000 Ry 54 cutoff for Fock operator = 48.0000 Ry 55 convergence threshold = 1.0E-06 56 mixing beta = 0.7000 57 number of iterations used = 8 plain mixing 58 Exchange-correlation = PBE0 ( 6 4 8 4 0 0) 59 EXX-fraction = 0.25 60 61 celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 62 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 63 64 crystal axes: (cart. coord. in units of alat) 65 a(1) = ( -0.500000 0.000000 0.500000 ) 66 a(2) = ( 0.000000 0.500000 0.500000 ) 67 a(3) = ( -0.500000 0.500000 0.000000 ) 68 69 reciprocal axes: (cart. coord. in units 2 pi/alat) 70 b(1) = ( -1.000000 -1.000000 1.000000 ) 71 b(2) = ( 1.000000 1.000000 1.000000 ) 72 b(3) = ( -1.000000 1.000000 -1.000000 ) 73 74 75 PseudoPot. # 1 for Si read from file: 76 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF 77 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 78 Pseudo is Norm-conserving, Zval = 4.0 79 Generated by new atomic code, or converted to UPF format 80 Using radial grid of 431 points, 2 beta functions with: 81 l(1) = 0 82 l(2) = 1 83 84 atomic species valence mass pseudopotential 85 Si 4.00 28.08600 Si( 1.00) 86 87 24 Sym. Ops. (no inversion) found 88 (note: 24 additional sym.ops. were found but ignored 89 their fractional translations are incommensurate with FFT grid) 90 91 92 Cartesian axes 93 94 site n. atom positions (alat units) 95 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 96 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 97 98 number of k points= 10 99 cart. coord. in units 2pi/alat 100 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 101 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 102 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 103 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 104 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 105 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 106 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 107 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 108 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 109 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 110 111 Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15) 112 113 Estimated max dynamical RAM per process > 30.76 MB 114 115 Initial potential from superposition of free atoms 116 117 starting charge 7.99901, renormalised to 8.00000 118 Starting wfc are 8 randomized atomic wfcs 119 120 total cpu time spent up to now is 0.1 secs 121 122 per-process dynamical memory: 1.2 Mb 123 124 Self-consistent Calculation 125 126 iteration # 1 ecut= 12.00 Ry beta= 0.70 127 Davidson diagonalization with overlap 128 ethr = 1.00E-02, avg # of iterations = 3.7 129 130 Threshold (ethr) on eigenvalues was too large: 131 Diagonalizing with lowered threshold 132 133 Davidson diagonalization with overlap 134 ethr = 8.08E-04, avg # of iterations = 1.0 135 136 total cpu time spent up to now is 0.1 secs 137 138 total energy = -15.82340549 Ry 139 Harris-Foulkes estimate = -15.83974891 Ry 140 estimated scf accuracy < 0.06415694 Ry 141 142 iteration # 2 ecut= 12.00 Ry beta= 0.70 143 Davidson diagonalization with overlap 144 ethr = 8.02E-04, avg # of iterations = 1.0 145 146 total cpu time spent up to now is 0.2 secs 147 148 total energy = -15.82634950 Ry 149 Harris-Foulkes estimate = -15.82635836 Ry 150 estimated scf accuracy < 0.00228146 Ry 151 152 iteration # 3 ecut= 12.00 Ry beta= 0.70 153 Davidson diagonalization with overlap 154 ethr = 2.85E-05, avg # of iterations = 1.8 155 156 total cpu time spent up to now is 0.2 secs 157 158 total energy = -15.82645075 Ry 159 Harris-Foulkes estimate = -15.82643833 Ry 160 estimated scf accuracy < 0.00005005 Ry 161 162 iteration # 4 ecut= 12.00 Ry beta= 0.70 163 Davidson diagonalization with overlap 164 ethr = 6.26E-07, avg # of iterations = 2.4 165 166 total cpu time spent up to now is 0.2 secs 167 168 End of self-consistent calculation 169 170 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 171 172 -5.4475 4.7283 5.9962 5.9962 8.9450 9.3569 9.3569 11.1866 173 174 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 175 176 -4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294 177 178 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 179 180 -3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203 181 182 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 183 184 -4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286 185 186 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 187 188 -3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129 189 190 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 191 192 -2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813 193 194 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 195 196 -3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760 197 198 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 199 200 -2.3516 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747 201 202 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 203 204 -3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024 205 206 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 207 208 -2.6945 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9153 13.4109 209 210 highest occupied, lowest unoccupied level (ev): 5.9962 7.2969 211 212! total energy = -15.82645742 Ry 213 Harris-Foulkes estimate = -15.82645723 Ry 214 estimated scf accuracy < 0.00000024 Ry 215 216 convergence has been achieved in 4 iterations 217 218 ACE energy -2.27181425 219 220 EXX: now go back to refine exchange calculation 221 222 total cpu time spent up to now is 0.3 secs 223 224 per-process dynamical memory: 6.5 Mb 225 226 Self-consistent Calculation 227 228 iteration # 1 ecut= 12.00 Ry beta= 0.70 229 Davidson diagonalization with overlap 230 ethr = 6.26E-07, avg # of iterations = 3.6 231 232 total cpu time spent up to now is 0.4 secs 233 234 total energy = -15.90453099 Ry 235 Harris-Foulkes estimate = -15.90456457 Ry 236 estimated scf accuracy < 0.00010309 Ry 237 238 iteration # 2 ecut= 12.00 Ry beta= 0.70 239 Davidson diagonalization with overlap 240 ethr = 1.29E-06, avg # of iterations = 1.0 241 242 total cpu time spent up to now is 0.4 secs 243 244 total energy = -15.90453976 Ry 245 Harris-Foulkes estimate = -15.90453892 Ry 246 estimated scf accuracy < 0.00000235 Ry 247 248 iteration # 3 ecut= 12.00 Ry beta= 0.70 249 Davidson diagonalization with overlap 250 ethr = 2.94E-08, avg # of iterations = 1.5 251 252 total cpu time spent up to now is 0.5 secs 253 254 End of self-consistent calculation 255 256 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 257 258 -7.1423 3.2160 4.4567 4.4567 10.2068 10.5786 10.5786 12.5698 259 260 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 261 262 -6.0426 0.1620 2.4818 3.9197 10.3813 11.2268 11.4617 13.9219 263 264 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 265 266 -4.8111 -2.0171 2.5052 3.1738 9.8138 11.1228 11.6753 14.9188 267 268 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 269 270 -6.5699 1.5993 3.4561 3.5087 9.6867 11.3671 12.1133 12.3508 271 272 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 273 274 -5.4778 -0.1367 2.0728 2.5339 8.8559 10.3767 13.6724 13.9141 275 276 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 277 278 -3.7205 -2.1276 0.6948 1.8032 9.8624 11.7534 12.8390 15.0149 279 280 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 281 282 -5.0210 -1.0494 1.4562 2.8216 10.4007 11.1157 12.5435 13.5994 283 284 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 285 286 -3.9386 -2.0642 1.3047 2.0419 8.3717 9.4042 15.8899 16.0504 287 288 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 289 290 -5.5907 -1.2164 3.6450 3.6450 9.3676 11.0392 11.0392 15.4370 291 292 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 293 294 -4.2770 -1.8743 0.7680 2.8487 9.3895 13.0293 13.1105 14.5096 295 296 highest occupied, lowest unoccupied level (ev): 4.4567 8.3717 297 298! total energy = -15.90454001 Ry 299 Harris-Foulkes estimate = -15.90453995 Ry 300 estimated scf accuracy < 0.00000011 Ry 301 302 convergence has been achieved in 3 iterations 303 304 ACE energy -2.27064063 305 306 total energy = -15.90466000 Ry 307 Harris-Foulkes estimate = -15.90465994 Ry 308 est. exchange err (dexx) = 0.00011999 Ry 309 - averaged Fock potential = 2.27110745 Ry 310 + Fock energy = -1.13532032 Ry 311 312 EXX: now go back to refine exchange calculation 313 314 total cpu time spent up to now is 0.6 secs 315 316 per-process dynamical memory: 6.4 Mb 317 318 Self-consistent Calculation 319 320 iteration # 1 ecut= 12.00 Ry beta= 0.70 321 Davidson diagonalization with overlap 322 ethr = 2.94E-08, avg # of iterations = 3.0 323 324 total cpu time spent up to now is 0.6 secs 325 326 total energy = -15.90467984 Ry 327 Harris-Foulkes estimate = -15.90468065 Ry 328 estimated scf accuracy < 0.00000212 Ry 329 330 iteration # 2 ecut= 12.00 Ry beta= 0.70 331 Davidson diagonalization with overlap 332 ethr = 2.66E-08, avg # of iterations = 1.0 333 334 total cpu time spent up to now is 0.7 secs 335 336 End of self-consistent calculation 337 338 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 339 340 -7.1486 3.2102 4.4370 4.4370 10.2137 10.5801 10.5801 12.5692 341 342 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 343 344 -6.0450 0.1625 2.4778 3.9068 10.3852 11.2260 11.4625 13.9202 345 346 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 347 348 -4.8128 -2.0172 2.5020 3.1651 9.8174 11.1226 11.6735 14.9160 349 350 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 351 352 -6.5731 1.5975 3.4457 3.4997 9.6893 11.3666 12.1105 12.3503 353 354 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 355 356 -5.4791 -0.1366 2.0685 2.5270 8.8582 10.3754 13.6706 13.9099 357 358 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 359 360 -3.7186 -2.1245 0.6934 1.8010 9.8606 11.7504 12.8364 15.0119 361 362 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 363 364 -5.0213 -1.0474 1.4541 2.8166 10.4004 11.1145 12.5404 13.5978 365 366 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 367 368 -3.9389 -2.0639 1.3023 2.0361 8.3734 9.4023 15.8852 16.0496 369 370 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 371 372 -5.5943 -1.2192 3.6327 3.6327 9.3743 11.0417 11.0417 15.4361 373 374 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 375 376 -4.2773 -1.8722 0.7668 2.8417 9.3918 13.0252 13.1108 14.5070 377 378 highest occupied, lowest unoccupied level (ev): 4.4370 8.3734 379 380! total energy = -15.90468003 Ry 381 Harris-Foulkes estimate = -15.90468002 Ry 382 estimated scf accuracy < 0.00000004 Ry 383 384 convergence has been achieved in 2 iterations 385 386 ACE energy -2.27044202 387 388 total energy = -15.90468411 Ry 389 Harris-Foulkes estimate = -15.90468410 Ry 390 est. exchange err (dexx) = 0.00000408 Ry 391 - averaged Fock potential = 2.27053725 Ry 392 + Fock energy = -1.13522101 Ry 393 394 EXX: now go back to refine exchange calculation 395 396 total cpu time spent up to now is 0.8 secs 397 398 per-process dynamical memory: 6.4 Mb 399 400 Self-consistent Calculation 401 402 iteration # 1 ecut= 12.00 Ry beta= 0.70 403 Davidson diagonalization with overlap 404 ethr = 2.66E-08, avg # of iterations = 2.1 405 406 Threshold (ethr) on eigenvalues was too large: 407 Diagonalizing with lowered threshold 408 409 Davidson diagonalization with overlap 410 ethr = 6.72E-10, avg # of iterations = 1.1 411 412 total cpu time spent up to now is 0.8 secs 413 414 End of self-consistent calculation 415 416 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 417 418 -7.1499 3.2098 4.4328 4.4328 10.2149 10.5803 10.5803 12.5688 419 420 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 421 422 -6.0453 0.1629 2.4771 3.9047 10.3856 11.2258 11.4627 13.9199 423 424 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 425 426 -4.8131 -2.0169 2.5016 3.1638 9.8177 11.1224 11.6731 14.9155 427 428 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 429 430 -6.5737 1.5975 3.4435 3.4980 9.6897 11.3666 12.1097 12.3506 431 432 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 433 434 -5.4793 -0.1364 2.0679 2.5258 8.8584 10.3752 13.6703 13.9092 435 436 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 437 438 -3.7180 -2.1236 0.6934 1.8008 9.8602 11.7499 12.8359 15.0113 439 440 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 441 442 -5.0213 -1.0467 1.4538 2.8159 10.4003 11.1143 12.5399 13.5976 443 444 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 445 446 -3.9389 -2.0637 1.3020 2.0353 8.3733 9.4019 15.8844 16.0494 447 448 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 449 450 -5.5950 -1.2195 3.6307 3.6307 9.3751 11.0421 11.0421 15.4360 451 452 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 453 454 -4.2772 -1.8715 0.7668 2.8407 9.3918 13.0245 13.1109 14.5066 455 456 highest occupied, lowest unoccupied level (ev): 4.4328 8.3733 457 458! total energy = -15.90468507 Ry 459 Harris-Foulkes estimate = -15.90468509 Ry 460 estimated scf accuracy < 0.00000005 Ry 461 462 convergence has been achieved in 1 iterations 463 464 ACE energy -2.27039673 465 466!! total energy = -15.90468534 Ry 467 Harris-Foulkes estimate = -15.90468535 Ry 468 est. exchange err (dexx) = 0.00000027 Ry 469 - averaged Fock potential = 2.27041911 Ry 470 + Fock energy = -1.13519837 Ry 471 472 EXX self-consistency reached 473 474 475 Computing stress (Cartesian axis) and pressure 476 477 total stress (Ry/bohr**3) (kbar) P= -127.09 478 -0.00086397 0.00000000 0.00000000 -127.09 0.00 0.00 479 -0.00000000 -0.00086397 -0.00000000 -0.00 -127.09 -0.00 480 0.00000000 -0.00000000 -0.00086397 0.00 -0.00 -127.09 481 482 483 Writing output data file pwscf.save 484 485 init_run : 0.04s CPU 0.04s WALL ( 1 calls) 486 electrons : 0.41s CPU 0.42s WALL ( 4 calls) 487 stress : 0.06s CPU 0.06s WALL ( 1 calls) 488 489 Called by init_run: 490 wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) 491 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 492 493 Called by electrons: 494 c_bands : 0.33s CPU 0.34s WALL ( 12 calls) 495 sum_band : 0.05s CPU 0.05s WALL ( 12 calls) 496 v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) 497 mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) 498 499 Called by c_bands: 500 init_us_2 : 0.02s CPU 0.01s WALL ( 260 calls) 501 cegterg : 0.32s CPU 0.33s WALL ( 120 calls) 502 503 Called by sum_band: 504 505 Called by *egterg: 506 h_psi : 0.24s CPU 0.23s WALL ( 362 calls) 507 g_psi : 0.00s CPU 0.00s WALL ( 232 calls) 508 cdiaghg : 0.06s CPU 0.05s WALL ( 302 calls) 509 510 Called by h_psi: 511 h_psi:pot : 0.22s CPU 0.22s WALL ( 362 calls) 512 h_psi:calbec : 0.01s CPU 0.01s WALL ( 362 calls) 513 vloc_psi : 0.20s CPU 0.20s WALL ( 362 calls) 514 add_vuspsi : 0.01s CPU 0.01s WALL ( 362 calls) 515 516 General routines 517 calbec : 0.03s CPU 0.02s WALL ( 755 calls) 518 fft : 0.01s CPU 0.01s WALL ( 135 calls) 519 fftw : 0.21s CPU 0.22s WALL ( 5852 calls) 520 fftc : 0.29s CPU 0.32s WALL ( 5440 calls) 521 fftcw : 0.04s CPU 0.04s WALL ( 1120 calls) 522 523 524 EXX routines 525 exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) 526 exxinit : 0.43s CPU 0.46s WALL ( 4 calls) 527 vexx : 0.41s CPU 0.43s WALL ( 40 calls) 528 matcalc : 0.02s CPU 0.01s WALL ( 383 calls) 529 aceupdate : 0.00s CPU 0.00s WALL ( 40 calls) 530 vexxace : 0.02s CPU 0.02s WALL ( 273 calls) 531 aceinit : 0.41s CPU 0.43s WALL ( 40 calls) 532 533 PWSCF : 1.06s CPU 1.10s WALL 534 535 536 This run was terminated on: 10:13:29 12Jul2017 537 538=------------------------------------------------------------------------------= 539 JOB DONE. 540=------------------------------------------------------------------------------= 541