1 2 Program PWSCF v.6.3 starts on 25Aug2018 at 21:11:34 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 gau-pbe-si222.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 = GAUP ( 1 4 20 4 0 0) 25 EXX-fraction = 0.24 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 48 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 0.6250000 3 1 37 -0.6250000 -0.3750000 -0.3750000 3 -9 38 -0.1250000 -0.8750000 0.1250000 8 1 39 0.3750000 0.6250000 -0.3750000 3 -14 40 0.8750000 0.1250000 0.1250000 8 -5 41 -0.1250000 0.1250000 -0.8750000 8 -14 42 0.3750000 -0.3750000 -0.3750000 9 -1 43 -0.3750000 0.3750000 -0.1250000 2 1 44 0.1250000 -0.1250000 0.3750000 4 1 45 -0.8750000 -0.1250000 -0.6250000 6 -9 46 -0.3750000 -0.6250000 -0.1250000 7 14 47 0.1250000 0.8750000 -0.6250000 6 23 48 0.6250000 0.3750000 -0.1250000 7 -18 49 -0.3750000 0.3750000 -1.1250000 10 -1 50 0.1250000 -0.1250000 -0.6250000 5 14 51 -0.1250000 0.6250000 0.1250000 5 1 52 0.3750000 0.1250000 0.6250000 7 1 53 -0.6250000 0.1250000 -0.3750000 7 -9 54 -0.1250000 -0.3750000 0.1250000 4 14 55 0.3750000 1.1250000 -0.3750000 10 -14 56 0.8750000 0.6250000 0.1250000 6 -18 57 -0.1250000 0.6250000 -0.8750000 6 5 58 0.3750000 0.1250000 -0.3750000 2 14 59 0.6250000 -0.1250000 0.8750000 6 1 60 0.1250000 0.3750000 0.3750000 2 -9 61 0.1250000 -0.6250000 0.3750000 7 -23 62 -0.3750000 -0.1250000 -0.1250000 4 -9 63 1.1250000 0.3750000 0.3750000 10 9 64 0.6250000 0.8750000 -0.1250000 6 -14 65 0.6250000 -0.1250000 -0.1250000 5 5 66 0.1250000 0.3750000 -0.6250000 7 5 67 -0.3750000 0.3750000 0.3750000 9 1 68 0.1250000 -0.1250000 0.8750000 8 14 69 -0.8750000 -0.1250000 -0.1250000 8 5 70 -0.3750000 -0.6250000 0.3750000 3 14 71 0.1250000 0.8750000 -0.1250000 8 -1 72 0.6250000 0.3750000 0.3750000 3 9 73 -0.3750000 0.3750000 -0.6250000 3 -1 74 0.1250000 -0.1250000 -0.1250000 1 -1 75 0.3750000 -0.3750000 1.1250000 10 1 76 -0.1250000 0.1250000 0.6250000 5 -14 77 -0.1250000 -0.8750000 0.6250000 6 -23 78 -0.6250000 -0.3750000 0.1250000 7 18 79 0.8750000 0.1250000 0.6250000 6 9 80 0.3750000 0.6250000 0.1250000 7 -14 81 0.3750000 -0.3750000 0.1250000 2 -1 82 -0.1250000 0.1250000 -0.3750000 4 -1 83 84 Parallelization info 85 -------------------- 86 sticks: dense smooth PW G-vecs: dense smooth PW 87 Min 40 40 15 362 362 82 88 Max 41 41 16 366 366 83 89 Sum 163 163 61 1459 1459 331 90 91 92 93 bravais-lattice index = 2 94 lattice parameter (alat) = 10.2000 a.u. 95 unit-cell volume = 265.3020 (a.u.)^3 96 number of atoms/cell = 2 97 number of atomic types = 1 98 number of electrons = 8.00 99 number of Kohn-Sham states= 8 100 kinetic-energy cutoff = 12.0000 Ry 101 charge density cutoff = 48.0000 Ry 102 cutoff for Fock operator = 48.0000 Ry 103 convergence threshold = 1.0E-06 104 mixing beta = 0.7000 105 number of iterations used = 8 plain mixing 106 Exchange-correlation = GAUP ( 1 4 20 4 0 0) 107 EXX-fraction = 0.24 108 109 celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000 110 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 111 112 crystal axes: (cart. coord. in units of alat) 113 a(1) = ( -0.500000 0.000000 0.500000 ) 114 a(2) = ( 0.000000 0.500000 0.500000 ) 115 a(3) = ( -0.500000 0.500000 0.000000 ) 116 117 reciprocal axes: (cart. coord. in units 2 pi/alat) 118 b(1) = ( -1.000000 -1.000000 1.000000 ) 119 b(2) = ( 1.000000 1.000000 1.000000 ) 120 b(3) = ( -1.000000 1.000000 -1.000000 ) 121 122 123 PseudoPot. # 1 for Si read from file: 124 /home/giannozz/espresso/q-e/test-suite/..//pseudo/Si.pz-vbc.UPF 125 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 126 Pseudo is Norm-conserving, Zval = 4.0 127 Generated by new atomic code, or converted to UPF format 128 Using radial grid of 431 points, 2 beta functions with: 129 l(1) = 0 130 l(2) = 1 131 132 atomic species valence mass pseudopotential 133 Si 4.00 28.08600 Si( 1.00) 134 135 48 Sym. Ops., with inversion, found (24 have fractional translation) 136 137 138 139 Cartesian axes 140 141 site n. atom positions (alat units) 142 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 143 2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) 144 145 number of k points= 10 146 cart. coord. in units 2pi/alat 147 k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000 148 k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000 149 k( 3) = ( 0.3750000 -0.3750000 0.6250000), wk = 0.1875000 150 k( 4) = ( 0.1250000 -0.1250000 0.3750000), wk = 0.1875000 151 k( 5) = ( -0.1250000 0.6250000 0.1250000), wk = 0.1875000 152 k( 6) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.3750000 153 k( 7) = ( 0.3750000 0.1250000 0.6250000), wk = 0.3750000 154 k( 8) = ( -0.1250000 -0.8750000 0.1250000), wk = 0.1875000 155 k( 9) = ( -0.3750000 0.3750000 0.3750000), wk = 0.0625000 156 k( 10) = ( 0.3750000 -0.3750000 1.1250000), wk = 0.1875000 157 158 Dense grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) 159 160 Estimated max dynamical RAM per process > 5.01 MB 161 162 Estimated total dynamical RAM > 20.05 MB 163 164 Initial potential from superposition of free atoms 165 166 starting charge 7.99901, renormalised to 8.00000 167 Starting wfcs are 8 randomized atomic wfcs 168 169 total cpu time spent up to now is 0.1 secs 170 171 Self-consistent Calculation 172 173 iteration # 1 ecut= 12.00 Ry beta= 0.70 174 Davidson diagonalization with overlap 175 ethr = 1.00E-02, avg # of iterations = 3.7 176 177 Threshold (ethr) on eigenvalues was too large: 178 Diagonalizing with lowered threshold 179 180 Davidson diagonalization with overlap 181 ethr = 8.08E-04, avg # of iterations = 1.0 182 183 total cpu time spent up to now is 0.1 secs 184 185 total energy = -15.82339156 Ry 186 Harris-Foulkes estimate = -15.83973655 Ry 187 estimated scf accuracy < 0.06416318 Ry 188 189 iteration # 2 ecut= 12.00 Ry beta= 0.70 190 Davidson diagonalization with overlap 191 ethr = 8.02E-04, avg # of iterations = 1.0 192 193 total cpu time spent up to now is 0.2 secs 194 195 total energy = -15.82633559 Ry 196 Harris-Foulkes estimate = -15.82634379 Ry 197 estimated scf accuracy < 0.00228071 Ry 198 199 iteration # 3 ecut= 12.00 Ry beta= 0.70 200 Davidson diagonalization with overlap 201 ethr = 2.85E-05, avg # of iterations = 1.9 202 203 total cpu time spent up to now is 0.2 secs 204 205 total energy = -15.82643792 Ry 206 Harris-Foulkes estimate = -15.82642559 Ry 207 estimated scf accuracy < 0.00004962 Ry 208 209 iteration # 4 ecut= 12.00 Ry beta= 0.70 210 Davidson diagonalization with overlap 211 ethr = 6.20E-07, avg # of iterations = 2.3 212 213 total cpu time spent up to now is 0.2 secs 214 215 End of self-consistent calculation 216 217 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 218 219 -5.4477 4.7282 5.9961 5.9961 8.9448 9.3569 9.3569 11.1861 220 221 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 222 223 -4.4110 1.6834 3.9583 5.4868 9.1321 10.0723 10.2721 12.7292 224 225 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 226 227 -3.2022 -0.4691 3.9980 4.6816 8.6288 9.9414 10.5367 13.8203 228 229 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 230 231 -4.9211 3.1159 4.9391 5.0502 8.5385 10.1245 10.8747 11.2285 232 233 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 234 235 -3.8638 1.4055 3.5835 4.0275 7.7542 9.3314 12.4143 12.7128 236 237 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 238 239 -2.1680 -0.5990 2.1709 3.2760 8.7959 10.7115 11.7004 13.8812 240 241 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 242 243 -3.4332 0.4714 2.9371 4.3207 9.2854 9.9751 11.4585 12.3759 244 245 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 246 247 -2.3517 -0.4976 2.7929 3.5449 7.2967 8.3740 14.7162 14.7746 248 249 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 250 251 -3.9476 0.3457 5.1682 5.1682 8.1195 9.8727 9.8727 14.3024 252 253 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 254 255 -2.6947 -0.3359 2.2539 4.3556 8.2625 11.9049 11.9153 13.4108 256 257 highest occupied, lowest unoccupied level (ev): 5.9961 7.2967 258 259! total energy = -15.82644389 Ry 260 Harris-Foulkes estimate = -15.82644369 Ry 261 estimated scf accuracy < 0.00000021 Ry 262 263 convergence has been achieved in 4 iterations 264 265 Using ACE for calculation of exact exchange 266 267 EXX grid: 1459 G-vectors FFT dimensions: ( 16, 16, 16) 268 269 EXX: now go back to refine exchange calculation 270 271 total cpu time spent up to now is 0.9 secs 272 273 Self-consistent Calculation 274 275 iteration # 1 ecut= 12.00 Ry beta= 0.70 276 Davidson diagonalization with overlap 277 ethr = 6.20E-07, avg # of iterations = 3.3 278 279 total cpu time spent up to now is 0.9 secs 280 281 total energy = -15.86259958 Ry 282 Harris-Foulkes estimate = -15.86263450 Ry 283 estimated scf accuracy < 0.00015749 Ry 284 285 iteration # 2 ecut= 12.00 Ry beta= 0.70 286 Davidson diagonalization with overlap 287 ethr = 1.97E-06, avg # of iterations = 1.0 288 289 total cpu time spent up to now is 1.0 secs 290 291 total energy = -15.86258784 Ry 292 Harris-Foulkes estimate = -15.86260749 Ry 293 estimated scf accuracy < 0.00000640 Ry 294 295 iteration # 3 ecut= 12.00 Ry beta= 0.70 296 Davidson diagonalization with overlap 297 ethr = 8.01E-08, avg # of iterations = 1.2 298 299 total cpu time spent up to now is 1.0 secs 300 301 End of self-consistent calculation 302 303 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 304 305 -7.7232 3.9573 5.2575 5.2575 9.4091 9.7126 9.7126 11.9253 306 307 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 308 309 -6.5972 0.7923 3.1655 4.7639 9.6059 10.4183 10.7119 13.3161 310 311 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 312 313 -5.1316 -1.7302 3.2097 3.8550 9.0161 10.4175 10.9674 14.3835 314 315 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 316 317 -7.1474 2.3075 4.1462 4.3355 8.8650 10.6179 11.3155 11.7116 318 319 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 320 321 -6.0082 0.5020 2.8146 3.1901 8.0476 9.7237 12.9592 13.2091 322 323 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 324 325 -3.9324 -2.0431 1.3933 2.4454 9.1448 11.0993 12.1809 14.4713 326 327 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 328 329 -5.4512 -0.6655 2.1373 3.5515 9.6506 10.3972 11.9053 12.9085 330 331 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 332 333 -4.2116 -1.7958 1.9608 2.6699 7.5981 8.7162 15.3324 15.4594 334 335 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 336 337 -6.1045 -0.6299 4.4003 4.4003 8.5730 10.2721 10.2721 15.0348 338 339 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 340 341 -4.5405 -1.6781 1.4696 3.5426 8.6244 12.3808 12.4254 13.9814 342 343 highest occupied, lowest unoccupied level (ev): 5.2575 7.5981 344 345! total energy = -15.86257923 Ry 346 Harris-Foulkes estimate = -15.86258818 Ry 347 estimated scf accuracy < 0.00000011 Ry 348 349 convergence has been achieved in 3 iterations 350 351 Using ACE for calculation of exact exchange 352 353 total energy = -15.86278142 Ry 354 Harris-Foulkes estimate = -15.86279037 Ry 355 est. exchange err (dexx) = 0.00020219 Ry 356 - averaged Fock potential = 1.77269644 Ry 357 + Fock energy (ACE) = -0.88883462 Ry 358 359 EXX: now go back to refine exchange calculation 360 361 total cpu time spent up to now is 1.6 secs 362 363 Self-consistent Calculation 364 365 iteration # 1 ecut= 12.00 Ry beta= 0.70 366 Davidson diagonalization with overlap 367 ethr = 8.01E-08, avg # of iterations = 3.0 368 369 total cpu time spent up to now is 1.7 secs 370 371 total energy = -15.86282689 Ry 372 Harris-Foulkes estimate = -15.86281374 Ry 373 estimated scf accuracy < 0.00000781 Ry 374 375 iteration # 2 ecut= 12.00 Ry beta= 0.70 376 Davidson diagonalization with overlap 377 ethr = 9.76E-08, avg # of iterations = 1.0 378 379 total cpu time spent up to now is 1.7 secs 380 381 End of self-consistent calculation 382 383 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 384 385 -7.7156 3.9474 5.2305 5.2305 9.4308 9.7309 9.7309 11.9374 386 387 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 388 389 -6.5906 0.7906 3.1584 4.7431 9.6256 10.4312 10.7208 13.3272 390 391 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 392 393 -5.1323 -1.7283 3.2043 3.8379 9.0353 10.4267 10.9774 14.3906 394 395 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 396 397 -7.1406 2.3052 4.1305 4.3227 8.8819 10.6309 11.3229 11.7214 398 399 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 400 401 -6.0031 0.4996 2.8093 3.1783 8.0663 9.7370 12.9646 13.2121 402 403 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 404 405 -3.9323 -2.0457 1.3980 2.4409 9.1563 11.1042 12.1886 14.4778 406 407 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 408 409 -5.4472 -0.6672 2.1380 3.5407 9.6627 10.4068 11.9134 12.9109 410 411 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 412 413 -4.2127 -1.8011 1.9610 2.6589 7.6208 8.7288 15.3370 15.4646 414 415 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 416 417 -6.1010 -0.6289 4.3775 4.3775 8.5940 10.2921 10.2921 15.0512 418 419 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 420 421 -4.5415 -1.6797 1.4749 3.5287 8.6455 12.3887 12.4288 13.9906 422 423 highest occupied, lowest unoccupied level (ev): 5.2305 7.6208 424 425! total energy = -15.86282903 Ry 426 Harris-Foulkes estimate = -15.86282741 Ry 427 estimated scf accuracy < 0.00000018 Ry 428 429 convergence has been achieved in 2 iterations 430 431 Using ACE for calculation of exact exchange 432 433 total energy = -15.86283413 Ry 434 Harris-Foulkes estimate = -15.86283251 Ry 435 est. exchange err (dexx) = 0.00000510 Ry 436 - averaged Fock potential = 1.77843871 Ry 437 + Fock energy (ACE) = -0.88960919 Ry 438 439 EXX: now go back to refine exchange calculation 440 441 total cpu time spent up to now is 2.3 secs 442 443 Self-consistent Calculation 444 445 iteration # 1 ecut= 12.00 Ry beta= 0.70 446 Davidson diagonalization with overlap 447 ethr = 9.76E-08, avg # of iterations = 2.0 448 449 Threshold (ethr) on eigenvalues was too large: 450 Diagonalizing with lowered threshold 451 452 Davidson diagonalization with overlap 453 ethr = 2.72E-09, avg # of iterations = 1.6 454 455 total cpu time spent up to now is 2.4 secs 456 457 End of self-consistent calculation 458 459 k =-0.1250 0.1250 0.1250 ( 172 PWs) bands (ev): 460 461 -7.7149 3.9464 5.2264 5.2264 9.4328 9.7338 9.7338 11.9383 462 463 k =-0.3750 0.3750-0.1250 ( 187 PWs) bands (ev): 464 465 -6.5897 0.7898 3.1574 4.7399 9.6279 10.4336 10.7216 13.3289 466 467 k = 0.3750-0.3750 0.6250 ( 182 PWs) bands (ev): 468 469 -5.1325 -1.7286 3.2037 3.8356 9.0377 10.4276 10.9792 14.3923 470 471 k = 0.1250-0.1250 0.3750 ( 180 PWs) bands (ev): 472 473 -7.1399 2.3047 4.1283 4.3207 8.8839 10.6325 11.3239 11.7230 474 475 k =-0.1250 0.6250 0.1250 ( 186 PWs) bands (ev): 476 477 -6.0022 0.4981 2.8086 3.1767 8.0686 9.7389 12.9654 13.2128 478 479 k = 0.6250-0.1250 0.8750 ( 189 PWs) bands (ev): 480 481 -3.9324 -2.0463 1.3983 2.4402 9.1577 11.1049 12.1899 14.4788 482 483 k = 0.3750 0.1250 0.6250 ( 188 PWs) bands (ev): 484 485 -5.4466 -0.6681 2.1379 3.5391 9.6643 10.4082 11.9149 12.9112 486 487 k =-0.1250-0.8750 0.1250 ( 192 PWs) bands (ev): 488 489 -4.2125 -1.8027 1.9611 2.6573 7.6237 8.7304 15.3386 15.4657 490 491 k =-0.3750 0.3750 0.3750 ( 183 PWs) bands (ev): 492 493 -6.1002 -0.6297 4.3739 4.3739 8.5960 10.2954 10.2954 15.0533 494 495 k = 0.3750-0.3750 1.1250 ( 184 PWs) bands (ev): 496 497 -4.5419 -1.6800 1.4754 3.5267 8.6481 12.3901 12.4287 13.9922 498 499 highest occupied, lowest unoccupied level (ev): 5.2264 7.6237 500 501! total energy = -15.86283926 Ry 502 Harris-Foulkes estimate = -15.86283493 Ry 503 estimated scf accuracy < 0.00000022 Ry 504 505 convergence has been achieved in 1 iterations 506 507 Using ACE for calculation of exact exchange 508 509!! total energy = -15.86283942 Ry 510 Harris-Foulkes estimate = -15.86283509 Ry 511 est. exchange err (dexx) = 0.00000016 Ry 512 - averaged Fock potential = 1.77935495 Ry 513 + Fock energy (ACE) = -0.88974592 Ry 514 515 EXX self-consistency reached 516 517 518 Computing stress (Cartesian axis) and pressure 519 520 total stress (Ry/bohr**3) (kbar) P= -77.37 521 -0.00052597 -0.00000000 0.00000000 -77.37 -0.00 0.00 522 -0.00000000 -0.00052597 -0.00000000 -0.00 -77.37 -0.00 523 -0.00000000 -0.00000000 -0.00052597 -0.00 -0.00 -77.37 524 525 526 Writing output data file pwscf.save/ 527 528 init_run : 0.03s CPU 0.03s WALL ( 1 calls) 529 electrons : 0.34s CPU 0.38s WALL ( 4 calls) 530 stress : 0.22s CPU 0.23s WALL ( 1 calls) 531 532 Called by init_run: 533 wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) 534 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 535 hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) 536 537 Called by electrons: 538 c_bands : 0.27s CPU 0.30s WALL ( 12 calls) 539 sum_band : 0.05s CPU 0.05s WALL ( 12 calls) 540 v_of_rho : 0.02s CPU 0.02s WALL ( 12 calls) 541 mix_rho : 0.00s CPU 0.00s WALL ( 12 calls) 542 543 Called by c_bands: 544 init_us_2 : 0.02s CPU 0.01s WALL ( 260 calls) 545 cegterg : 0.25s CPU 0.29s WALL ( 120 calls) 546 547 Called by sum_band: 548 549 Called by *egterg: 550 h_psi : 0.18s CPU 0.20s WALL ( 360 calls) 551 g_psi : 0.00s CPU 0.00s WALL ( 230 calls) 552 cdiaghg : 0.05s CPU 0.07s WALL ( 300 calls) 553 554 Called by h_psi: 555 h_psi:pot : 0.17s CPU 0.19s WALL ( 360 calls) 556 h_psi:calbec : 0.01s CPU 0.01s WALL ( 360 calls) 557 vloc_psi : 0.16s CPU 0.17s WALL ( 360 calls) 558 add_vuspsi : 0.00s CPU 0.00s WALL ( 360 calls) 559 560 General routines 561 calbec : 0.04s CPU 0.02s WALL ( 751 calls) 562 fft : 0.00s CPU 0.01s WALL ( 122 calls) 563 ffts : 0.00s CPU 0.00s WALL ( 12 calls) 564 fftw : 0.16s CPU 0.18s WALL ( 5832 calls) 565 fftc : 1.81s CPU 1.99s WALL ( 43520 calls) 566 fftcw : 0.08s CPU 0.05s WALL ( 1600 calls) 567 568 Parallel routines 569 fft_scatt_xy : 0.20s CPU 0.26s WALL ( 51086 calls) 570 fft_scatt_yz : 0.85s CPU 0.86s WALL ( 51086 calls) 571 572 EXX routines 573 exx_grid : 0.00s CPU 0.01s WALL ( 1 calls) 574 exxinit : 0.13s CPU 0.15s WALL ( 4 calls) 575 vexx : 2.13s CPU 2.41s WALL ( 40 calls) 576 matcalc : 0.03s CPU 0.01s WALL ( 381 calls) 577 aceupdate : 0.00s CPU 0.00s WALL ( 40 calls) 578 vexxace : 0.01s CPU 0.01s WALL ( 271 calls) 579 aceinit : 2.16s CPU 2.42s WALL ( 40 calls) 580 581 PWSCF : 2.94s CPU 3.28s WALL 582 583 584 This run was terminated on: 21:11:38 25Aug2018 585 586=------------------------------------------------------------------------------= 587 JOB DONE. 588=------------------------------------------------------------------------------= 589