1 2 Program PWSCF v.6.3 starts on 25Aug2018 at 21:12: 5 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), running on 4 processors 13 14 MPI processes distributed on 1 nodes 15 R & G space division: proc/nbgrp/npool/nimage = 4 16 Reading input from hse-si444.in 17 18 Current dimensions of program PWSCF are: 19 Max number of different atomic species (ntypx) = 10 20 Max number of k-points (npk) = 40000 21 Max angular momentum in pseudopotentials (lmaxx) = 3 22 23 IMPORTANT: XC functional enforced from input : 24 Exchange-correlation = HSE ( 1 4 12 4 0 0) 25 EXX-fraction = 0.25 26 Any further DFT definition will be discarded 27 Please, verify this is what you really want 28 29 30 Subspace diagonalization in iterative solution of the eigenvalue problem: 31 a serial algorithm will be used 32 33 EXX: setup a grid of 64 q-points centered on each k-point 34 (k+q)-points: 35 -0.1250000 0.1250000 0.1250000 1 1 36 -0.3750000 0.3750000 -0.1250000 2 1 37 0.3750000 -0.3750000 0.6250000 3 1 38 0.1250000 -0.1250000 0.3750000 4 1 39 0.1250000 0.3750000 0.3750000 2 -9 40 -0.1250000 0.6250000 0.1250000 5 1 41 0.6250000 -0.1250000 0.8750000 6 1 42 0.3750000 0.1250000 0.6250000 7 1 43 -0.6250000 -0.3750000 -0.3750000 3 -9 44 -0.8750000 -0.1250000 -0.6250000 6 -9 45 -0.1250000 -0.8750000 0.1250000 8 1 46 -0.3750000 -0.6250000 -0.1250000 7 14 47 -0.3750000 -0.1250000 -0.1250000 4 -9 48 -0.6250000 0.1250000 -0.3750000 7 -9 49 0.1250000 -0.6250000 0.3750000 7 -23 50 -0.1250000 -0.3750000 0.1250000 4 14 51 -0.3750000 -0.1250000 0.3750000 2 -14 52 -0.6250000 0.1250000 0.1250000 5 -5 53 0.1250000 -0.6250000 0.8750000 6 -5 54 -0.1250000 -0.3750000 0.6250000 7 -5 55 -0.1250000 0.1250000 0.6250000 5 -14 56 -0.3750000 0.3750000 0.3750000 9 1 57 0.3750000 -0.3750000 1.1250000 10 1 58 0.1250000 -0.1250000 0.8750000 8 14 59 -0.8750000 -0.6250000 -0.1250000 6 18 60 -1.1250000 -0.3750000 -0.3750000 10 -9 61 -0.3750000 -1.1250000 0.3750000 10 14 62 -0.6250000 -0.8750000 0.1250000 6 14 63 -0.6250000 -0.3750000 0.1250000 7 18 64 -0.8750000 -0.1250000 -0.1250000 8 5 65 -0.1250000 -0.8750000 0.6250000 6 -23 66 -0.3750000 -0.6250000 0.3750000 3 14 67 0.3750000 0.6250000 -0.3750000 3 -14 68 0.1250000 0.8750000 -0.6250000 6 23 69 0.8750000 0.1250000 0.1250000 8 -5 70 0.6250000 0.3750000 -0.1250000 7 -18 71 0.6250000 0.8750000 -0.1250000 6 -14 72 0.3750000 1.1250000 -0.3750000 10 -14 73 1.1250000 0.3750000 0.3750000 10 9 74 0.8750000 0.6250000 0.1250000 6 -18 75 -0.1250000 0.1250000 -0.8750000 8 -14 76 -0.3750000 0.3750000 -1.1250000 10 -1 77 0.3750000 -0.3750000 -0.3750000 9 -1 78 0.1250000 -0.1250000 -0.6250000 5 14 79 0.1250000 0.3750000 -0.6250000 7 5 80 -0.1250000 0.6250000 -0.8750000 6 5 81 0.6250000 -0.1250000 -0.1250000 5 5 82 0.3750000 0.1250000 -0.3750000 2 14 83 0.1250000 0.3750000 -0.1250000 4 -14 84 -0.1250000 0.6250000 -0.3750000 7 23 85 0.6250000 -0.1250000 0.3750000 7 9 86 0.3750000 0.1250000 0.1250000 4 9 87 0.3750000 0.6250000 0.1250000 7 -14 88 0.1250000 0.8750000 -0.1250000 8 -1 89 0.8750000 0.1250000 0.6250000 6 9 90 0.6250000 0.3750000 0.3750000 3 9 91 -0.3750000 -0.1250000 -0.6250000 7 -1 92 -0.6250000 0.1250000 -0.8750000 6 -1 93 0.1250000 -0.6250000 -0.1250000 5 -1 94 -0.1250000 -0.3750000 -0.3750000 2 9 95 -0.1250000 0.1250000 -0.3750000 4 -1 96 -0.3750000 0.3750000 -0.6250000 3 -1 97 0.3750000 -0.3750000 0.1250000 2 -1 98 0.1250000 -0.1250000 -0.1250000 1 -1 99 100 Parallelization info 101 -------------------- 102 sticks: dense smooth PW G-vecs: dense smooth PW 103 Min 40 40 15 362 362 82 104 Max 41 41 16 366 366 83 105 Sum 163 163 61 1459 1459 331 106 107 108 109 bravais-lattice index = 2 110 lattice parameter (alat) = 10.2000 a.u. 111 unit-cell volume = 265.3020 (a.u.)^3 112 number of atoms/cell = 2 113 number of atomic types = 1 114 number of electrons = 8.00 115 number of Kohn-Sham states= 8 116 kinetic-energy cutoff = 12.0000 Ry 117 charge density cutoff = 48.0000 Ry 118 cutoff for Fock operator = 48.0000 Ry 119 convergence threshold = 1.0E-06 120 mixing beta = 0.7000 121 number of iterations used = 8 plain mixing 122 Exchange-correlation = HSE ( 1 4 12 4 0 0) 123 EXX-fraction = 0.25 124 125 celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 126 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 127 128 crystal axes: (cart. coord. in units of alat) 129 a(1) = ( -0.500000 0.000000 0.500000 ) 130 a(2) = ( 0.000000 0.500000 0.500000 ) 131 a(3) = ( -0.500000 0.500000 0.000000 ) 132 133 reciprocal axes: (cart. coord. in units 2 pi/alat) 134 b(1) = ( -1.000000 -1.000000 1.000000 ) 135 b(2) = ( 1.000000 1.000000 1.000000 ) 136 b(3) = ( -1.000000 1.000000 -1.000000 ) 137 138 139 PseudoPot. # 1 for Si read from file: 140 /home/giannozz/espresso/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF 141 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 142 Pseudo is Norm-conserving, Zval = 4.0 143 Generated by new atomic code, or converted to UPF format 144 Using radial grid of 431 points, 2 beta functions with: 145 l(1) = 0 146 l(2) = 1 147 148 atomic species valence mass pseudopotential 149 Si 4.00 28.08600 Si( 1.00) 150 151 48 Sym. Ops., with inversion, found (24 have fractional translation) 152 153 154 155 Cartesian axes 156 157 site n. atom positions (alat units) 158 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 159 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 160 161 number of k points= 10 162 cart. coord. in units 2pi/alat 163 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 164 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 165 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 166 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 167 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 168 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 169 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 170 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 171 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 172 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 173 174 Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) 175 176 Estimated max dynamical RAM per process > 6.47 MB 177 178 Estimated total dynamical RAM > 25.87 MB 179 180 Initial potential from superposition of free atoms 181 182 starting charge 7.99901, renormalised to 8.00000 183 Starting wfcs are 8 randomized atomic wfcs 184 185 total cpu time spent up to now is 0.1 secs 186 187 Self-consistent Calculation 188 189 iteration # 1 ecut= 12.00 Ry beta= 0.70 190 Davidson diagonalization with overlap 191 ethr = 1.00E-02, avg # of iterations = 3.7 192 193 Threshold (ethr) on eigenvalues was too large: 194 Diagonalizing with lowered threshold 195 196 Davidson diagonalization with overlap 197 ethr = 8.08E-04, avg # of iterations = 1.0 198 199 total cpu time spent up to now is 0.1 secs 200 201 total energy = -15.82339156 Ry 202 Harris-Foulkes estimate = -15.83973655 Ry 203 estimated scf accuracy < 0.06416318 Ry 204 205 iteration # 2 ecut= 12.00 Ry beta= 0.70 206 Davidson diagonalization with overlap 207 ethr = 8.02E-04, avg # of iterations = 1.0 208 209 total cpu time spent up to now is 0.2 secs 210 211 total energy = -15.82633559 Ry 212 Harris-Foulkes estimate = -15.82634379 Ry 213 estimated scf accuracy < 0.00228071 Ry 214 215 iteration # 3 ecut= 12.00 Ry beta= 0.70 216 Davidson diagonalization with overlap 217 ethr = 2.85E-05, avg # of iterations = 1.9 218 219 total cpu time spent up to now is 0.2 secs 220 221 total energy = -15.82643792 Ry 222 Harris-Foulkes estimate = -15.82642559 Ry 223 estimated scf accuracy < 0.00004962 Ry 224 225 iteration # 4 ecut= 12.00 Ry beta= 0.70 226 Davidson diagonalization with overlap 227 ethr = 6.20E-07, avg # of iterations = 2.3 228 229 total cpu time spent up to now is 0.2 secs 230 231 End of self-consistent calculation 232 233 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 234 235 -5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861 236 237 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 238 239 -4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292 240 241 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 242 243 -3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8203 244 245 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 246 247 -4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285 248 249 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 250 251 -3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128 252 253 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 254 255 -2.1680 -0.5990 2.1709 3.2760 8.7959 10.7115 11.7004 13.8812 256 257 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 258 259 -3.4332 0.4714 2.9371 4.3207 9.2854 9.9751 11.4585 12.3759 260 261 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 262 263 -2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746 264 265 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 266 267 -3.9476 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3024 268 269 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 270 271 -2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108 272 273 highest occupied, lowest unoccupied level (ev): 5.9961 7.2967 274 275! total energy = -15.82644389 Ry 276 Harris-Foulkes estimate = -15.82644369 Ry 277 estimated scf accuracy < 0.00000021 Ry 278 279 convergence has been achieved in 4 iterations 280 281 Using ACE for calculation of exact exchange 282 283 EXX grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) 284 285 EXX: now go back to refine exchange calculation 286 287 total cpu time spent up to now is 5.2 secs 288 289 Self-consistent Calculation 290 291 iteration # 1 ecut= 12.00 Ry beta= 0.70 292 Davidson diagonalization with overlap 293 ethr = 6.20E-07, avg # of iterations = 3.6 294 295 total cpu time spent up to now is 5.3 secs 296 297 total energy = -15.83630523 Ry 298 Harris-Foulkes estimate = -15.83632604 Ry 299 estimated scf accuracy < 0.00009100 Ry 300 301 iteration # 2 ecut= 12.00 Ry beta= 0.70 302 Davidson diagonalization with overlap 303 ethr = 1.14E-06, avg # of iterations = 1.0 304 305 total cpu time spent up to now is 5.3 secs 306 307 total energy = -15.83630774 Ry 308 Harris-Foulkes estimate = -15.83630809 Ry 309 estimated scf accuracy < 0.00000523 Ry 310 311 iteration # 3 ecut= 12.00 Ry beta= 0.70 312 Davidson diagonalization with overlap 313 ethr = 6.54E-08, avg # of iterations = 1.0 314 315 total cpu time spent up to now is 5.3 secs 316 317 End of self-consistent calculation 318 319 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 320 321 -7.1290 4.3274 5.6342 5.6342 9.3447 9.7508 9.7508 11.7417 322 323 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 324 325 -5.9673 0.8436 3.4615 5.0692 9.5318 10.5394 10.6929 13.3544 326 327 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 328 329 -4.6281 -1.5752 3.4953 4.1817 8.9789 10.3506 11.0020 14.5234 330 331 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 332 333 -6.5401 2.4766 4.4849 4.6721 8.8504 10.6099 11.3710 11.7042 334 335 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 336 337 -5.3528 0.5285 3.0158 3.4427 7.9969 9.6813 13.0689 13.3905 338 339 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 340 341 -3.4676 -1.7139 1.4105 2.6688 9.0923 11.1581 12.3106 14.6393 342 343 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 344 345 -4.8794 -0.5173 2.2906 3.8367 9.6362 10.3767 12.0113 13.0121 346 347 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 348 349 -3.6683 -1.6041 2.1238 2.8951 7.5213 8.6393 15.5488 15.6116 350 351 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 352 353 -5.4441 -0.6715 4.6942 4.6942 8.4675 10.3184 10.3184 14.8775 354 355 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 356 357 -4.0535 -1.4257 1.5035 3.8036 8.5732 12.4430 12.5412 14.1259 358 359 highest occupied, lowest unoccupied level (ev): 5.6342 7.5213 360 361! total energy = -15.83630795 Ry 362 Harris-Foulkes estimate = -15.83630793 Ry 363 estimated scf accuracy < 0.00000004 Ry 364 365 convergence has been achieved in 3 iterations 366 367 Using ACE for calculation of exact exchange 368 369 total energy = -15.83646313 Ry 370 Harris-Foulkes estimate = -15.83646312 Ry 371 est. exchange err (dexx) = 0.00015519 Ry 372 - averaged Fock potential = 1.67869031 Ry 373 + Fock energy (ACE) = -0.84123452 Ry 374 375 EXX: now go back to refine exchange calculation 376 377 total cpu time spent up to now is 10.2 secs 378 379 Self-consistent Calculation 380 381 iteration # 1 ecut= 12.00 Ry beta= 0.70 382 Davidson diagonalization with overlap 383 ethr = 6.54E-08, avg # of iterations = 3.0 384 385 total cpu time spent up to now is 10.2 secs 386 387 total energy = -15.83648396 Ry 388 Harris-Foulkes estimate = -15.83648574 Ry 389 estimated scf accuracy < 0.00000420 Ry 390 391 iteration # 2 ecut= 12.00 Ry beta= 0.70 392 Davidson diagonalization with overlap 393 ethr = 5.25E-08, avg # of iterations = 1.0 394 395 total cpu time spent up to now is 10.2 secs 396 397 End of self-consistent calculation 398 399 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 400 401 -7.1236 4.3139 5.6125 5.6125 9.3621 9.7664 9.7664 11.7574 402 403 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 404 405 -5.9628 0.8442 3.4532 5.0497 9.5485 10.5533 10.6974 13.3614 406 407 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 408 409 -4.6247 -1.5713 3.4865 4.1668 8.9936 10.3597 11.0109 14.5271 410 411 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 412 413 -6.5348 2.4712 4.4710 4.6582 8.8638 10.6241 11.3788 11.7098 414 415 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 416 417 -5.3489 0.5281 3.0086 3.4328 8.0126 9.6920 13.0737 13.3935 418 419 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 420 421 -3.4649 -1.7122 1.4117 2.6617 9.1029 11.1607 12.3188 14.6423 422 423 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 424 425 -4.8755 -0.5157 2.2880 3.8243 9.6463 10.3859 12.0186 13.0147 426 427 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 428 429 -3.6657 -1.6025 2.1192 2.8858 7.5377 8.6503 15.5512 15.6142 430 431 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 432 433 -5.4409 -0.6681 4.6780 4.6780 8.4890 10.3293 10.3293 14.8828 434 435 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 436 437 -4.0508 -1.4231 1.5050 3.7914 8.5884 12.4437 12.5478 14.1300 438 439 highest occupied, lowest unoccupied level (ev): 5.6125 7.5377 440 441! total energy = -15.83648421 Ry 442 Harris-Foulkes estimate = -15.83648424 Ry 443 estimated scf accuracy < 0.00000013 Ry 444 445 convergence has been achieved in 2 iterations 446 447 Using ACE for calculation of exact exchange 448 449 total energy = -15.83648764 Ry 450 Harris-Foulkes estimate = -15.83648768 Ry 451 est. exchange err (dexx) = 0.00000344 Ry 452 - averaged Fock potential = 1.68308053 Ry 453 + Fock energy (ACE) = -0.84184944 Ry 454 455 EXX: now go back to refine exchange calculation 456 457 total cpu time spent up to now is 15.1 secs 458 459 Self-consistent Calculation 460 461 iteration # 1 ecut= 12.00 Ry beta= 0.70 462 Davidson diagonalization with overlap 463 ethr = 5.25E-08, avg # of iterations = 2.0 464 465 Threshold (ethr) on eigenvalues was too large: 466 Diagonalizing with lowered threshold 467 468 Davidson diagonalization with overlap 469 ethr = 1.59E-09, avg # of iterations = 1.2 470 471 total cpu time spent up to now is 15.1 secs 472 473 End of self-consistent calculation 474 475 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 476 477 -7.1232 4.3114 5.6093 5.6093 9.3636 9.7685 9.7685 11.7591 478 479 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 480 481 -5.9625 0.8438 3.4516 5.0469 9.5502 10.5555 10.6977 13.3621 482 483 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 484 485 -4.6246 -1.5712 3.4848 4.1648 8.9950 10.3608 11.0124 14.5276 486 487 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 488 489 -6.5345 2.4699 4.4690 4.6558 8.8652 10.6258 11.3799 11.7106 490 491 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 492 493 -5.3488 0.5274 3.0073 3.4316 8.0144 9.6934 13.0739 13.3939 494 495 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 496 497 -3.4650 -1.7125 1.4117 2.6605 9.1043 11.1609 12.3197 14.6425 498 499 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 500 501 -4.8753 -0.5160 2.2873 3.8223 9.6476 10.3871 12.0195 13.0147 502 503 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 504 505 -3.6658 -1.6029 2.1183 2.8848 7.5394 8.6518 15.5515 15.6142 506 507 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 508 509 -5.4408 -0.6681 4.6759 4.6759 8.4907 10.3307 10.3307 14.8836 510 511 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 512 513 -4.0510 -1.4231 1.5050 3.7899 8.5900 12.4433 12.5488 14.1304 514 515 highest occupied, lowest unoccupied level (ev): 5.6093 7.5394 516 517! total energy = -15.83648809 Ry 518 Harris-Foulkes estimate = -15.83648815 Ry 519 estimated scf accuracy < 0.00000013 Ry 520 521 convergence has been achieved in 1 iterations 522 523 Using ACE for calculation of exact exchange 524 525!! total energy = -15.83648818 Ry 526 Harris-Foulkes estimate = -15.83648825 Ry 527 est. exchange err (dexx) = 0.00000010 Ry 528 - averaged Fock potential = 1.68381537 Ry 529 + Fock energy (ACE) = -0.84196603 Ry 530 531 EXX self-consistency reached 532 533 534 Computing stress (Cartesian axis) and pressure 535 536 total stress (Ry/bohr**3) (kbar) P= -14.53 537 -0.00009874 0.00000000 0.00000000 -14.53 0.00 0.00 538 0.00000000 -0.00009874 0.00000000 0.00 -14.53 0.00 539 0.00000000 0.00000000 -0.00009874 0.00 0.00 -14.53 540 541 542 Writing output data file pwscf.save/ 543 544 init_run : 0.03s CPU 0.03s WALL ( 1 calls) 545 electrons : 0.34s CPU 0.39s WALL ( 4 calls) 546 stress : 1.63s CPU 1.73s WALL ( 1 calls) 547 548 Called by init_run: 549 wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) 550 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 551 hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) 552 553 Called by electrons: 554 c_bands : 0.28s CPU 0.30s WALL ( 12 calls) 555 sum_band : 0.04s CPU 0.05s WALL ( 12 calls) 556 v_of_rho : 0.03s CPU 0.03s WALL ( 12 calls) 557 mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) 558 559 Called by c_bands: 560 init_us_2 : 0.01s CPU 0.01s WALL ( 260 calls) 561 cegterg : 0.28s CPU 0.29s WALL ( 120 calls) 562 563 Called by sum_band: 564 565 Called by *egterg: 566 h_psi : 0.18s CPU 0.20s WALL ( 357 calls) 567 g_psi : 0.00s CPU 0.00s WALL ( 227 calls) 568 cdiaghg : 0.08s CPU 0.07s WALL ( 297 calls) 569 570 Called by h_psi: 571 h_psi:pot : 0.17s CPU 0.19s WALL ( 357 calls) 572 h_psi:calbec : 0.02s CPU 0.01s WALL ( 357 calls) 573 vloc_psi : 0.15s CPU 0.18s WALL ( 357 calls) 574 add_vuspsi : 0.00s CPU 0.00s WALL ( 357 calls) 575 576 General routines 577 calbec : 0.02s CPU 0.02s WALL ( 745 calls) 578 fft : 0.01s CPU 0.01s WALL ( 122 calls) 579 ffts : 0.00s CPU 0.00s WALL ( 12 calls) 580 fftw : 0.16s CPU 0.18s WALL ( 5816 calls) 581 fftc : 14.35s CPU 16.10s WALL ( 348160 calls) 582 fftcw : 0.21s CPU 0.19s WALL ( 6080 calls) 583 584 Parallel routines 585 fft_scatt_xy : 1.76s CPU 1.86s WALL ( 360190 calls) 586 fft_scatt_yz : 5.70s CPU 6.43s WALL ( 360190 calls) 587 588 EXX routines 589 exx_grid : 0.01s CPU 0.01s WALL ( 1 calls) 590 exxinit : 0.19s CPU 0.21s WALL ( 4 calls) 591 vexx : 17.44s CPU 19.26s WALL ( 40 calls) 592 matcalc : 0.00s CPU 0.01s WALL ( 378 calls) 593 aceupdate : 0.00s CPU 0.00s WALL ( 40 calls) 594 vexxace : 0.00s CPU 0.01s WALL ( 268 calls) 595 aceinit : 17.44s CPU 19.27s WALL ( 40 calls) 596 597 PWSCF : 19.68s CPU 21.71s WALL 598 599 600 This run was terminated on: 21:12:26 25Aug2018 601 602=------------------------------------------------------------------------------= 603 JOB DONE. 604=------------------------------------------------------------------------------= 605