1 2 Program PWSCF v.6.3 starts on 7Sep2018 at 16: 7:43 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 8 processors 13 14 MPI processes distributed on 1 nodes 15 R & G space division: proc/nbgrp/npool/nimage = 8 16 Waiting for input... 17 Reading input from standard input 18 19 Current dimensions of program PWSCF are: 20 Max number of different atomic species (ntypx) = 10 21 Max number of k-points (npk) = 40000 22 Max angular momentum in pseudopotentials (lmaxx) = 3 23 24 IMPORTANT: XC functional enforced from input : 25 Exchange-correlation = HF ( 5 0 0 0 0 0) 26 EXX-fraction = 1.00 27 Any further DFT definition will be discarded 28 Please, verify this is what you really want 29 30 file H.pz-vbc.UPF: wavefunction(s) 1S renormalized 31 32 gamma-point specific algorithms are used 33 34 Subspace diagonalization in iterative solution of the eigenvalue problem: 35 a serial algorithm will be used 36 37 EXX: grid of k+q points same as grid of k-points 38 39 Parallelization info 40 -------------------- 41 sticks: dense smooth PW G-vecs: dense smooth PW 42 Min 222 222 53 7128 7128 886 43 Max 224 224 56 7136 7136 896 44 Sum 1789 1789 437 57051 57051 7123 45 46 47 48 bravais-lattice index = 1 49 lattice parameter (alat) = 15.0000 a.u. 50 unit-cell volume = 3375.0000 (a.u.)^3 51 number of atoms/cell = 5 52 number of atomic types = 2 53 number of electrons = 8.00 54 number of Kohn-Sham states= 4 55 kinetic-energy cutoff = 25.0000 Ry 56 charge density cutoff = 100.0000 Ry 57 cutoff for Fock operator = 25.0000 Ry 58 convergence threshold = 1.0E-10 59 mixing beta = 0.7000 60 number of iterations used = 8 plain mixing 61 Exchange-correlation = HF ( 5 0 0 0 0 0) 62 EXX-fraction = 1.00 63 64 celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 65 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 66 67 crystal axes: (cart. coord. in units of alat) 68 a(1) = ( 1.000000 0.000000 0.000000 ) 69 a(2) = ( 0.000000 1.000000 0.000000 ) 70 a(3) = ( 0.000000 0.000000 1.000000 ) 71 72 reciprocal axes: (cart. coord. in units 2 pi/alat) 73 b(1) = ( 1.000000 0.000000 0.000000 ) 74 b(2) = ( 0.000000 1.000000 0.000000 ) 75 b(3) = ( 0.000000 0.000000 1.000000 ) 76 77 78 PseudoPot. # 1 for H read from file: 79 /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.pz-vbc.UPF 80 MD5 check sum: 214a6b95916d88b641f101a50f552131 81 Pseudo is Norm-conserving, Zval = 1.0 82 Generated by new atomic code, or converted to UPF format 83 Using radial grid of 131 points, 0 beta functions with: 84 85 PseudoPot. # 2 for C read from file: 86 /scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.pz-vbc.UPF 87 MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5 88 Pseudo is Norm-conserving, Zval = 4.0 89 Generated by new atomic code, or converted to UPF format 90 Using radial grid of 269 points, 1 beta functions with: 91 l(1) = 0 92 93 atomic species valence mass pseudopotential 94 H 1.00 1.00800 H ( 1.00) 95 C 4.00 12.01100 C ( 1.00) 96 97 24 Sym. Ops. (no inversion) found 98 99 100 101 Cartesian axes 102 103 site n. atom positions (alat units) 104 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 105 2 H tau( 2) = ( 0.0809828 0.0809828 0.0809828 ) 106 3 H tau( 3) = ( -0.0809828 -0.0809828 0.0809828 ) 107 4 H tau( 4) = ( 0.0809828 -0.0809828 -0.0809828 ) 108 5 H tau( 5) = ( -0.0809828 0.0809828 -0.0809828 ) 109 110 number of k points= 1 111 cart. coord. in units 2pi/alat 112 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 113 114 Dense grid: 28526 G-vectors FFT dimensions: ( 48, 48, 48) 115 116 Estimated max dynamical RAM per process > 3.40 MB 117 118 Estimated total dynamical RAM > 27.24 MB 119 120 Initial potential from superposition of free atoms 121 122 starting charge 7.99987, renormalised to 8.00000 123 124 negative rho (up, down): 7.168E-03 0.000E+00 125 Starting wfcs are 8 randomized atomic wfcs 126 127 total cpu time spent up to now is 0.1 secs 128 129 Self-consistent Calculation 130 131 iteration # 1 ecut= 25.00 Ry beta= 0.70 132 Davidson diagonalization with overlap 133 ethr = 1.00E-02, avg # of iterations = 2.0 134 135 negative rho (up, down): 1.984E-03 0.000E+00 136 137 total cpu time spent up to now is 0.1 secs 138 139 total energy = -14.80764122 Ry 140 Harris-Foulkes estimate = -15.15893099 Ry 141 estimated scf accuracy < 0.50881426 Ry 142 143 iteration # 2 ecut= 25.00 Ry beta= 0.70 144 Davidson diagonalization with overlap 145 ethr = 6.36E-03, avg # of iterations = 2.0 146 147 negative rho (up, down): 9.008E-04 0.000E+00 148 149 total cpu time spent up to now is 0.1 secs 150 151 total energy = -14.92065530 Ry 152 Harris-Foulkes estimate = -15.02245358 Ry 153 estimated scf accuracy < 0.18429547 Ry 154 155 iteration # 3 ecut= 25.00 Ry beta= 0.70 156 Davidson diagonalization with overlap 157 ethr = 2.30E-03, avg # of iterations = 2.0 158 159 negative rho (up, down): 2.970E-06 0.000E+00 160 161 total cpu time spent up to now is 0.1 secs 162 163 total energy = -14.95999886 Ry 164 Harris-Foulkes estimate = -14.96253460 Ry 165 estimated scf accuracy < 0.00468514 Ry 166 167 iteration # 4 ecut= 25.00 Ry beta= 0.70 168 Davidson diagonalization with overlap 169 ethr = 5.86E-05, avg # of iterations = 2.0 170 171 negative rho (up, down): 1.548E-05 0.000E+00 172 173 total cpu time spent up to now is 0.1 secs 174 175 total energy = -14.96124611 Ry 176 Harris-Foulkes estimate = -14.96146648 Ry 177 estimated scf accuracy < 0.00045382 Ry 178 179 iteration # 5 ecut= 25.00 Ry beta= 0.70 180 Davidson diagonalization with overlap 181 ethr = 5.67E-06, avg # of iterations = 1.0 182 183 negative rho (up, down): 1.720E-07 0.000E+00 184 185 total cpu time spent up to now is 0.1 secs 186 187 total energy = -14.96127457 Ry 188 Harris-Foulkes estimate = -14.96127965 Ry 189 estimated scf accuracy < 0.00001161 Ry 190 191 iteration # 6 ecut= 25.00 Ry beta= 0.70 192 Davidson diagonalization with overlap 193 ethr = 1.45E-07, avg # of iterations = 2.0 194 195 total cpu time spent up to now is 0.1 secs 196 197 total energy = -14.96127844 Ry 198 Harris-Foulkes estimate = -14.96128083 Ry 199 estimated scf accuracy < 0.00000609 Ry 200 201 iteration # 7 ecut= 25.00 Ry beta= 0.70 202 Davidson diagonalization with overlap 203 ethr = 7.62E-08, avg # of iterations = 1.0 204 205 total cpu time spent up to now is 0.1 secs 206 207 total energy = -14.96127854 Ry 208 Harris-Foulkes estimate = -14.96127885 Ry 209 estimated scf accuracy < 0.00000074 Ry 210 211 iteration # 8 ecut= 25.00 Ry beta= 0.70 212 Davidson diagonalization with overlap 213 ethr = 9.26E-09, avg # of iterations = 2.0 214 215 total cpu time spent up to now is 0.1 secs 216 217 total energy = -14.96127875 Ry 218 Harris-Foulkes estimate = -14.96127876 Ry 219 estimated scf accuracy < 0.00000002 Ry 220 221 iteration # 9 ecut= 25.00 Ry beta= 0.70 222 Davidson diagonalization with overlap 223 ethr = 2.78E-10, avg # of iterations = 1.0 224 225 total cpu time spent up to now is 0.1 secs 226 227 total energy = -14.96127875 Ry 228 Harris-Foulkes estimate = -14.96127875 Ry 229 estimated scf accuracy < 0.00000001 Ry 230 231 iteration # 10 ecut= 25.00 Ry beta= 0.70 232 Davidson diagonalization with overlap 233 ethr = 1.26E-10, avg # of iterations = 1.0 234 235 total cpu time spent up to now is 0.1 secs 236 237 total energy = -14.96127875 Ry 238 Harris-Foulkes estimate = -14.96127875 Ry 239 estimated scf accuracy < 2.5E-09 Ry 240 241 iteration # 11 ecut= 25.00 Ry beta= 0.70 242 Davidson diagonalization with overlap 243 ethr = 3.09E-11, avg # of iterations = 1.0 244 245 total cpu time spent up to now is 0.1 secs 246 247 total energy = -14.96127875 Ry 248 Harris-Foulkes estimate = -14.96127875 Ry 249 estimated scf accuracy < 1.2E-09 Ry 250 251 iteration # 12 ecut= 25.00 Ry beta= 0.70 252 Davidson diagonalization with overlap 253 ethr = 1.50E-11, avg # of iterations = 2.0 254 255 total cpu time spent up to now is 0.2 secs 256 257 End of self-consistent calculation 258 259 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 260 261 -15.3205 -7.7363 -7.7363 -7.7363 262 263 highest occupied level (ev): -7.7363 264 265! total energy = -14.96127875 Ry 266 Harris-Foulkes estimate = -14.96127875 Ry 267 estimated scf accuracy < 9.7E-12 Ry 268 269 convergence has been achieved in 12 iterations 270 271 Using ACE for calculation of exact exchange 272 273 EXX grid: 3562 G-vectors FFT dimensions: ( 24, 24, 24) 274 275 EXX: now go back to refine exchange calculation 276 277 total cpu time spent up to now is 0.2 secs 278 279 Self-consistent Calculation 280 281 iteration # 1 ecut= 25.00 Ry beta= 0.70 282 Davidson diagonalization with overlap 283 ethr = 1.50E-11, avg # of iterations = 7.0 284 285 total cpu time spent up to now is 0.2 secs 286 287 total energy = -15.47221922 Ry 288 Harris-Foulkes estimate = -15.47418562 Ry 289 estimated scf accuracy < 0.00216088 Ry 290 291 iteration # 2 ecut= 25.00 Ry beta= 0.70 292 Davidson diagonalization with overlap 293 ethr = 2.70E-05, avg # of iterations = 2.0 294 295 total cpu time spent up to now is 0.2 secs 296 297 total energy = -15.47247065 Ry 298 Harris-Foulkes estimate = -15.47252418 Ry 299 estimated scf accuracy < 0.00005679 Ry 300 301 iteration # 3 ecut= 25.00 Ry beta= 0.70 302 Davidson diagonalization with overlap 303 ethr = 7.10E-07, avg # of iterations = 2.0 304 305 total cpu time spent up to now is 0.2 secs 306 307 total energy = -15.47248300 Ry 308 Harris-Foulkes estimate = -15.47248711 Ry 309 estimated scf accuracy < 0.00000528 Ry 310 311 iteration # 4 ecut= 25.00 Ry beta= 0.70 312 Davidson diagonalization with overlap 313 ethr = 6.61E-08, avg # of iterations = 2.0 314 315 total cpu time spent up to now is 0.2 secs 316 317 total energy = -15.47248420 Ry 318 Harris-Foulkes estimate = -15.47248424 Ry 319 estimated scf accuracy < 0.00000004 Ry 320 321 iteration # 5 ecut= 25.00 Ry beta= 0.70 322 Davidson diagonalization with overlap 323 ethr = 5.32E-10, avg # of iterations = 1.0 324 325 total cpu time spent up to now is 0.2 secs 326 327 total energy = -15.47248420 Ry 328 Harris-Foulkes estimate = -15.47248420 Ry 329 estimated scf accuracy < 3.6E-10 Ry 330 331 iteration # 6 ecut= 25.00 Ry beta= 0.70 332 Davidson diagonalization with overlap 333 ethr = 4.53E-12, avg # of iterations = 2.0 334 335 total cpu time spent up to now is 0.2 secs 336 337 End of self-consistent calculation 338 339 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 340 341 -25.2265 -14.1905 -14.1905 -14.1905 342 343 highest occupied level (ev): -14.1905 344 345! total energy = -15.47248420 Ry 346 Harris-Foulkes estimate = -15.47248420 Ry 347 estimated scf accuracy < 1.1E-12 Ry 348 349 convergence has been achieved in 6 iterations 350 351 Using ACE for calculation of exact exchange 352 353 total energy = -15.47665332 Ry 354 Harris-Foulkes estimate = -15.47665332 Ry 355 est. exchange err (dexx) = 0.00416911 Ry 356 - averaged Fock potential = 11.48312888 Ry 357 + Fock energy (ACE) = -5.77735165 Ry 358 359 EXX: now go back to refine exchange calculation 360 361 total cpu time spent up to now is 0.2 secs 362 363 Self-consistent Calculation 364 365 iteration # 1 ecut= 25.00 Ry beta= 0.70 366 Davidson diagonalization with overlap 367 ethr = 4.53E-12, avg # of iterations = 6.0 368 369 total cpu time spent up to now is 0.2 secs 370 371 total energy = -15.47840463 Ry 372 Harris-Foulkes estimate = -15.47877703 Ry 373 estimated scf accuracy < 0.00040923 Ry 374 375 iteration # 2 ecut= 25.00 Ry beta= 0.70 376 Davidson diagonalization with overlap 377 ethr = 5.12E-06, avg # of iterations = 2.0 378 379 total cpu time spent up to now is 0.2 secs 380 381 total energy = -15.47845043 Ry 382 Harris-Foulkes estimate = -15.47845638 Ry 383 estimated scf accuracy < 0.00000621 Ry 384 385 iteration # 3 ecut= 25.00 Ry beta= 0.70 386 Davidson diagonalization with overlap 387 ethr = 7.77E-08, avg # of iterations = 2.0 388 389 total cpu time spent up to now is 0.2 secs 390 391 total energy = -15.47845169 Ry 392 Harris-Foulkes estimate = -15.47845182 Ry 393 estimated scf accuracy < 0.00000018 Ry 394 395 iteration # 4 ecut= 25.00 Ry beta= 0.70 396 Davidson diagonalization with overlap 397 ethr = 2.20E-09, avg # of iterations = 2.0 398 399 total cpu time spent up to now is 0.2 secs 400 401 total energy = -15.47845171 Ry 402 Harris-Foulkes estimate = -15.47845172 Ry 403 estimated scf accuracy < 7.6E-09 Ry 404 405 iteration # 5 ecut= 25.00 Ry beta= 0.70 406 Davidson diagonalization with overlap 407 ethr = 9.44E-11, avg # of iterations = 2.0 408 409 total cpu time spent up to now is 0.2 secs 410 411 total energy = -15.47845171 Ry 412 Harris-Foulkes estimate = -15.47845171 Ry 413 estimated scf accuracy < 8.6E-10 Ry 414 415 iteration # 6 ecut= 25.00 Ry beta= 0.70 416 Davidson diagonalization with overlap 417 ethr = 1.07E-11, avg # of iterations = 2.0 418 419 total cpu time spent up to now is 0.2 secs 420 421 End of self-consistent calculation 422 423 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 424 425 -25.2022 -14.2194 -14.2194 -14.2194 426 427 highest occupied level (ev): -14.2194 428 429! total energy = -15.47845171 Ry 430 Harris-Foulkes estimate = -15.47845171 Ry 431 estimated scf accuracy < 8.3E-12 Ry 432 433 convergence has been achieved in 6 iterations 434 435 Using ACE for calculation of exact exchange 436 437 total energy = -15.47928235 Ry 438 Harris-Foulkes estimate = -15.47928235 Ry 439 est. exchange err (dexx) = 0.00083064 Ry 440 - averaged Fock potential = 11.58166422 Ry 441 + Fock energy (ACE) = -5.80514321 Ry 442 443 EXX: now go back to refine exchange calculation 444 445 total cpu time spent up to now is 0.2 secs 446 447 Self-consistent Calculation 448 449 iteration # 1 ecut= 25.00 Ry beta= 0.70 450 Davidson diagonalization with overlap 451 ethr = 1.07E-11, avg # of iterations = 5.0 452 453 total cpu time spent up to now is 0.2 secs 454 455 total energy = -15.47967040 Ry 456 Harris-Foulkes estimate = -15.47976095 Ry 457 estimated scf accuracy < 0.00009950 Ry 458 459 iteration # 2 ecut= 25.00 Ry beta= 0.70 460 Davidson diagonalization with overlap 461 ethr = 1.24E-06, avg # of iterations = 2.0 462 463 total cpu time spent up to now is 0.2 secs 464 465 total energy = -15.47968301 Ry 466 Harris-Foulkes estimate = -15.47968469 Ry 467 estimated scf accuracy < 0.00000178 Ry 468 469 iteration # 3 ecut= 25.00 Ry beta= 0.70 470 Davidson diagonalization with overlap 471 ethr = 2.23E-08, avg # of iterations = 2.0 472 473 total cpu time spent up to now is 0.3 secs 474 475 total energy = -15.47968334 Ry 476 Harris-Foulkes estimate = -15.47968340 Ry 477 estimated scf accuracy < 0.00000007 Ry 478 479 iteration # 4 ecut= 25.00 Ry beta= 0.70 480 Davidson diagonalization with overlap 481 ethr = 9.14E-10, avg # of iterations = 2.0 482 483 total cpu time spent up to now is 0.3 secs 484 485 total energy = -15.47968336 Ry 486 Harris-Foulkes estimate = -15.47968336 Ry 487 estimated scf accuracy < 5.0E-10 Ry 488 489 iteration # 5 ecut= 25.00 Ry beta= 0.70 490 Davidson diagonalization with overlap 491 ethr = 6.26E-12, avg # of iterations = 2.0 492 493 total cpu time spent up to now is 0.3 secs 494 495 End of self-consistent calculation 496 497 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 498 499 -25.1940 -14.2382 -14.2382 -14.2382 500 501 highest occupied level (ev): -14.2382 502 503! total energy = -15.47968336 Ry 504 Harris-Foulkes estimate = -15.47968336 Ry 505 estimated scf accuracy < 1.4E-11 Ry 506 507 convergence has been achieved in 5 iterations 508 509 Using ACE for calculation of exact exchange 510 511 total energy = -15.47988229 Ry 512 Harris-Foulkes estimate = -15.47988229 Ry 513 est. exchange err (dexx) = 0.00019893 Ry 514 - averaged Fock potential = 11.62197823 Ry 515 + Fock energy (ACE) = -5.81703395 Ry 516 517 EXX: now go back to refine exchange calculation 518 519 total cpu time spent up to now is 0.3 secs 520 521 Self-consistent Calculation 522 523 iteration # 1 ecut= 25.00 Ry beta= 0.70 524 Davidson diagonalization with overlap 525 ethr = 6.26E-12, avg # of iterations = 5.0 526 527 total cpu time spent up to now is 0.3 secs 528 529 total energy = -15.47997849 Ry 530 Harris-Foulkes estimate = -15.48000367 Ry 531 estimated scf accuracy < 0.00002766 Ry 532 533 iteration # 2 ecut= 25.00 Ry beta= 0.70 534 Davidson diagonalization with overlap 535 ethr = 3.46E-07, avg # of iterations = 2.0 536 537 total cpu time spent up to now is 0.3 secs 538 539 total energy = -15.47998271 Ry 540 Harris-Foulkes estimate = -15.47998345 Ry 541 estimated scf accuracy < 0.00000081 Ry 542 543 iteration # 3 ecut= 25.00 Ry beta= 0.70 544 Davidson diagonalization with overlap 545 ethr = 1.01E-08, avg # of iterations = 2.0 546 547 total cpu time spent up to now is 0.3 secs 548 549 total energy = -15.47998291 Ry 550 Harris-Foulkes estimate = -15.47998295 Ry 551 estimated scf accuracy < 0.00000006 Ry 552 553 iteration # 4 ecut= 25.00 Ry beta= 0.70 554 Davidson diagonalization with overlap 555 ethr = 7.19E-10, avg # of iterations = 2.0 556 557 total cpu time spent up to now is 0.3 secs 558 559 total energy = -15.47998292 Ry 560 Harris-Foulkes estimate = -15.47998292 Ry 561 estimated scf accuracy < 1.2E-10 Ry 562 563 iteration # 5 ecut= 25.00 Ry beta= 0.70 564 Davidson diagonalization with overlap 565 ethr = 1.55E-12, avg # of iterations = 2.0 566 567 total cpu time spent up to now is 0.3 secs 568 569 End of self-consistent calculation 570 571 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 572 573 -25.1928 -14.2502 -14.2502 -14.2502 574 575 highest occupied level (ev): -14.2502 576 577! total energy = -15.47998292 Ry 578 Harris-Foulkes estimate = -15.47998292 Ry 579 estimated scf accuracy < 4.2E-12 Ry 580 581 convergence has been achieved in 5 iterations 582 583 Using ACE for calculation of exact exchange 584 585 total energy = -15.48003443 Ry 586 Harris-Foulkes estimate = -15.48003443 Ry 587 est. exchange err (dexx) = 0.00005152 Ry 588 - averaged Fock potential = 11.63927563 Ry 589 + Fock energy (ACE) = -5.82229319 Ry 590 591 EXX: now go back to refine exchange calculation 592 593 total cpu time spent up to now is 0.3 secs 594 595 Self-consistent Calculation 596 597 iteration # 1 ecut= 25.00 Ry beta= 0.70 598 Davidson diagonalization with overlap 599 ethr = 1.55E-12, avg # of iterations = 5.0 600 601 total cpu time spent up to now is 0.3 secs 602 603 total energy = -15.48005953 Ry 604 Harris-Foulkes estimate = -15.48006687 Ry 605 estimated scf accuracy < 0.00000806 Ry 606 607 iteration # 2 ecut= 25.00 Ry beta= 0.70 608 Davidson diagonalization with overlap 609 ethr = 1.01E-07, avg # of iterations = 2.0 610 611 total cpu time spent up to now is 0.3 secs 612 613 total energy = -15.48006096 Ry 614 Harris-Foulkes estimate = -15.48006125 Ry 615 estimated scf accuracy < 0.00000033 Ry 616 617 iteration # 3 ecut= 25.00 Ry beta= 0.70 618 Davidson diagonalization with overlap 619 ethr = 4.08E-09, avg # of iterations = 2.0 620 621 total cpu time spent up to now is 0.3 secs 622 623 total energy = -15.48006105 Ry 624 Harris-Foulkes estimate = -15.48006106 Ry 625 estimated scf accuracy < 0.00000002 Ry 626 627 iteration # 4 ecut= 25.00 Ry beta= 0.70 628 Davidson diagonalization with overlap 629 ethr = 2.46E-10, avg # of iterations = 2.0 630 631 total cpu time spent up to now is 0.3 secs 632 633 End of self-consistent calculation 634 635 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 636 637 -25.1935 -14.2573 -14.2573 -14.2573 638 639 highest occupied level (ev): -14.2573 640 641! total energy = -15.48006105 Ry 642 Harris-Foulkes estimate = -15.48006105 Ry 643 estimated scf accuracy < 3.3E-11 Ry 644 645 convergence has been achieved in 4 iterations 646 647 Using ACE for calculation of exact exchange 648 649 total energy = -15.48007489 Ry 650 Harris-Foulkes estimate = -15.48007489 Ry 651 est. exchange err (dexx) = 0.00001384 Ry 652 - averaged Fock potential = 11.64697436 Ry 653 + Fock energy (ACE) = -5.82469501 Ry 654 655 EXX: now go back to refine exchange calculation 656 657 total cpu time spent up to now is 0.3 secs 658 659 Self-consistent Calculation 660 661 iteration # 1 ecut= 25.00 Ry beta= 0.70 662 Davidson diagonalization with overlap 663 ethr = 2.46E-10, avg # of iterations = 4.0 664 665 total cpu time spent up to now is 0.3 secs 666 667 total energy = -15.48008161 Ry 668 Harris-Foulkes estimate = -15.48008375 Ry 669 estimated scf accuracy < 0.00000236 Ry 670 671 iteration # 2 ecut= 25.00 Ry beta= 0.70 672 Davidson diagonalization with overlap 673 ethr = 2.95E-08, avg # of iterations = 2.0 674 675 total cpu time spent up to now is 0.3 secs 676 677 total energy = -15.48008207 Ry 678 Harris-Foulkes estimate = -15.48008217 Ry 679 estimated scf accuracy < 0.00000012 Ry 680 681 iteration # 3 ecut= 25.00 Ry beta= 0.70 682 Davidson diagonalization with overlap 683 ethr = 1.45E-09, avg # of iterations = 2.0 684 685 total cpu time spent up to now is 0.3 secs 686 687 total energy = -15.48008210 Ry 688 Harris-Foulkes estimate = -15.48008210 Ry 689 estimated scf accuracy < 5.6E-09 Ry 690 691 iteration # 4 ecut= 25.00 Ry beta= 0.70 692 Davidson diagonalization with overlap 693 ethr = 6.96E-11, avg # of iterations = 2.0 694 695 total cpu time spent up to now is 0.3 secs 696 697 End of self-consistent calculation 698 699 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 700 701 -25.1944 -14.2614 -14.2614 -14.2614 702 703 highest occupied level (ev): -14.2614 704 705! total energy = -15.48008210 Ry 706 Harris-Foulkes estimate = -15.48008210 Ry 707 estimated scf accuracy < 9.2E-12 Ry 708 709 convergence has been achieved in 4 iterations 710 711 Using ACE for calculation of exact exchange 712 713 total energy = -15.48008588 Ry 714 Harris-Foulkes estimate = -15.48008588 Ry 715 est. exchange err (dexx) = 0.00000377 Ry 716 - averaged Fock potential = 11.65051401 Ry 717 + Fock energy (ACE) = -5.82582278 Ry 718 719 EXX: now go back to refine exchange calculation 720 721 total cpu time spent up to now is 0.3 secs 722 723 Self-consistent Calculation 724 725 iteration # 1 ecut= 25.00 Ry beta= 0.70 726 Davidson diagonalization with overlap 727 ethr = 6.96E-11, avg # of iterations = 4.0 728 729 total cpu time spent up to now is 0.4 secs 730 731 total energy = -15.48008770 Ry 732 Harris-Foulkes estimate = -15.48008832 Ry 733 estimated scf accuracy < 0.00000069 Ry 734 735 iteration # 2 ecut= 25.00 Ry beta= 0.70 736 Davidson diagonalization with overlap 737 ethr = 8.56E-09, avg # of iterations = 2.0 738 739 total cpu time spent up to now is 0.4 secs 740 741 total energy = -15.48008784 Ry 742 Harris-Foulkes estimate = -15.48008787 Ry 743 estimated scf accuracy < 0.00000004 Ry 744 745 iteration # 3 ecut= 25.00 Ry beta= 0.70 746 Davidson diagonalization with overlap 747 ethr = 4.71E-10, avg # of iterations = 2.0 748 749 total cpu time spent up to now is 0.4 secs 750 751 total energy = -15.48008785 Ry 752 Harris-Foulkes estimate = -15.48008785 Ry 753 estimated scf accuracy < 1.5E-09 Ry 754 755 iteration # 4 ecut= 25.00 Ry beta= 0.70 756 Davidson diagonalization with overlap 757 ethr = 1.89E-11, avg # of iterations = 2.0 758 759 total cpu time spent up to now is 0.4 secs 760 761 End of self-consistent calculation 762 763 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 764 765 -25.1951 -14.2636 -14.2636 -14.2636 766 767 highest occupied level (ev): -14.2636 768 769! total energy = -15.48008785 Ry 770 Harris-Foulkes estimate = -15.48008785 Ry 771 estimated scf accuracy < 2.6E-12 Ry 772 773 convergence has been achieved in 4 iterations 774 775 Using ACE for calculation of exact exchange 776 777 total energy = -15.48008889 Ry 778 Harris-Foulkes estimate = -15.48008889 Ry 779 est. exchange err (dexx) = 0.00000104 Ry 780 - averaged Fock potential = 11.65218822 Ry 781 + Fock energy (ACE) = -5.82636648 Ry 782 783 EXX: now go back to refine exchange calculation 784 785 total cpu time spent up to now is 0.4 secs 786 787 Self-consistent Calculation 788 789 iteration # 1 ecut= 25.00 Ry beta= 0.70 790 Davidson diagonalization with overlap 791 ethr = 1.89E-11, avg # of iterations = 4.0 792 793 total cpu time spent up to now is 0.4 secs 794 795 total energy = -15.48008939 Ry 796 Harris-Foulkes estimate = -15.48008957 Ry 797 estimated scf accuracy < 0.00000020 Ry 798 799 iteration # 2 ecut= 25.00 Ry beta= 0.70 800 Davidson diagonalization with overlap 801 ethr = 2.46E-09, avg # of iterations = 2.0 802 803 total cpu time spent up to now is 0.4 secs 804 805 total energy = -15.48008943 Ry 806 Harris-Foulkes estimate = -15.48008944 Ry 807 estimated scf accuracy < 0.00000001 Ry 808 809 iteration # 3 ecut= 25.00 Ry beta= 0.70 810 Davidson diagonalization with overlap 811 ethr = 1.45E-10, avg # of iterations = 2.0 812 813 total cpu time spent up to now is 0.4 secs 814 815 total energy = -15.48008943 Ry 816 Harris-Foulkes estimate = -15.48008943 Ry 817 estimated scf accuracy < 4.1E-10 Ry 818 819 iteration # 4 ecut= 25.00 Ry beta= 0.70 820 Davidson diagonalization with overlap 821 ethr = 5.09E-12, avg # of iterations = 2.0 822 823 total cpu time spent up to now is 0.4 secs 824 825 End of self-consistent calculation 826 827 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 828 829 -25.1956 -14.2648 -14.2648 -14.2648 830 831 highest occupied level (ev): -14.2648 832 833! total energy = -15.48008943 Ry 834 Harris-Foulkes estimate = -15.48008943 Ry 835 estimated scf accuracy < 7.3E-13 Ry 836 837 convergence has been achieved in 4 iterations 838 839 Using ACE for calculation of exact exchange 840 841 total energy = -15.48008972 Ry 842 Harris-Foulkes estimate = -15.48008972 Ry 843 est. exchange err (dexx) = 0.00000029 Ry 844 - averaged Fock potential = 11.65300064 Ry 845 + Fock energy (ACE) = -5.82663445 Ry 846 847 EXX: now go back to refine exchange calculation 848 849 total cpu time spent up to now is 0.4 secs 850 851 Self-consistent Calculation 852 853 iteration # 1 ecut= 25.00 Ry beta= 0.70 854 Davidson diagonalization with overlap 855 ethr = 5.09E-12, avg # of iterations = 4.0 856 857 total cpu time spent up to now is 0.4 secs 858 859 total energy = -15.48008986 Ry 860 Harris-Foulkes estimate = -15.48008991 Ry 861 estimated scf accuracy < 0.00000006 Ry 862 863 iteration # 2 ecut= 25.00 Ry beta= 0.70 864 Davidson diagonalization with overlap 865 ethr = 6.98E-10, avg # of iterations = 2.0 866 867 total cpu time spent up to now is 0.4 secs 868 869 total energy = -15.48008987 Ry 870 Harris-Foulkes estimate = -15.48008987 Ry 871 estimated scf accuracy < 3.5E-09 Ry 872 873 iteration # 3 ecut= 25.00 Ry beta= 0.70 874 Davidson diagonalization with overlap 875 ethr = 4.31E-11, avg # of iterations = 2.0 876 877 total cpu time spent up to now is 0.4 secs 878 879 total energy = -15.48008987 Ry 880 Harris-Foulkes estimate = -15.48008987 Ry 881 estimated scf accuracy < 1.1E-10 Ry 882 883 iteration # 4 ecut= 25.00 Ry beta= 0.70 884 Davidson diagonalization with overlap 885 ethr = 1.38E-12, avg # of iterations = 2.0 886 887 total cpu time spent up to now is 0.4 secs 888 889 End of self-consistent calculation 890 891 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 892 893 -25.1958 -14.2655 -14.2655 -14.2655 894 895 highest occupied level (ev): -14.2655 896 897! total energy = -15.48008987 Ry 898 Harris-Foulkes estimate = -15.48008987 Ry 899 estimated scf accuracy < 2.0E-13 Ry 900 901 convergence has been achieved in 4 iterations 902 903 Using ACE for calculation of exact exchange 904 905 total energy = -15.48008995 Ry 906 Harris-Foulkes estimate = -15.48008995 Ry 907 est. exchange err (dexx) = 0.00000008 Ry 908 - averaged Fock potential = 11.65340323 Ry 909 + Fock energy (ACE) = -5.82676886 Ry 910 911 EXX: now go back to refine exchange calculation 912 913 total cpu time spent up to now is 0.4 secs 914 915 Self-consistent Calculation 916 917 iteration # 1 ecut= 25.00 Ry beta= 0.70 918 Davidson diagonalization with overlap 919 ethr = 1.38E-12, avg # of iterations = 4.0 920 921 total cpu time spent up to now is 0.4 secs 922 923 total energy = -15.48008999 Ry 924 Harris-Foulkes estimate = -15.48009000 Ry 925 estimated scf accuracy < 0.00000002 Ry 926 927 iteration # 2 ecut= 25.00 Ry beta= 0.70 928 Davidson diagonalization with overlap 929 ethr = 1.97E-10, avg # of iterations = 2.0 930 931 total cpu time spent up to now is 0.4 secs 932 933 total energy = -15.48008999 Ry 934 Harris-Foulkes estimate = -15.48008999 Ry 935 estimated scf accuracy < 1.0E-09 Ry 936 937 iteration # 3 ecut= 25.00 Ry beta= 0.70 938 Davidson diagonalization with overlap 939 ethr = 1.25E-11, avg # of iterations = 2.0 940 941 total cpu time spent up to now is 0.4 secs 942 943 End of self-consistent calculation 944 945 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 946 947 -25.1959 -14.2658 -14.2658 -14.2658 948 949 highest occupied level (ev): -14.2658 950 951! total energy = -15.48008999 Ry 952 Harris-Foulkes estimate = -15.48008999 Ry 953 estimated scf accuracy < 3.0E-11 Ry 954 955 convergence has been achieved in 3 iterations 956 957 Using ACE for calculation of exact exchange 958 959 total energy = -15.48009001 Ry 960 Harris-Foulkes estimate = -15.48009001 Ry 961 est. exchange err (dexx) = 0.00000002 Ry 962 - averaged Fock potential = 11.65360456 Ry 963 + Fock energy (ACE) = -5.82683573 Ry 964 965 EXX: now go back to refine exchange calculation 966 967 total cpu time spent up to now is 0.4 secs 968 969 Self-consistent Calculation 970 971 iteration # 1 ecut= 25.00 Ry beta= 0.70 972 Davidson diagonalization with overlap 973 ethr = 1.25E-11, avg # of iterations = 3.0 974 975 total cpu time spent up to now is 0.4 secs 976 977 total energy = -15.48009002 Ry 978 Harris-Foulkes estimate = -15.48009003 Ry 979 estimated scf accuracy < 4.2E-09 Ry 980 981 iteration # 2 ecut= 25.00 Ry beta= 0.70 982 Davidson diagonalization with overlap 983 ethr = 5.19E-11, avg # of iterations = 2.0 984 985 total cpu time spent up to now is 0.5 secs 986 987 total energy = -15.48009002 Ry 988 Harris-Foulkes estimate = -15.48009002 Ry 989 estimated scf accuracy < 2.5E-10 Ry 990 991 iteration # 3 ecut= 25.00 Ry beta= 0.70 992 Davidson diagonalization with overlap 993 ethr = 3.18E-12, avg # of iterations = 2.0 994 995 total cpu time spent up to now is 0.5 secs 996 997 End of self-consistent calculation 998 999 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 1000 1001 -25.1960 -14.2660 -14.2660 -14.2660 1002 1003 highest occupied level (ev): -14.2660 1004 1005! total energy = -15.48009002 Ry 1006 Harris-Foulkes estimate = -15.48009002 Ry 1007 estimated scf accuracy < 8.2E-12 Ry 1008 1009 convergence has been achieved in 3 iterations 1010 1011 Using ACE for calculation of exact exchange 1012 1013 total energy = -15.48009003 Ry 1014 Harris-Foulkes estimate = -15.48009003 Ry 1015 est. exchange err (dexx) = 6.1E-09 Ry 1016 - averaged Fock potential = 11.65370678 Ry 1017 + Fock energy (ACE) = -5.82687106 Ry 1018 1019 EXX: now go back to refine exchange calculation 1020 1021 total cpu time spent up to now is 0.5 secs 1022 1023 Self-consistent Calculation 1024 1025 iteration # 1 ecut= 25.00 Ry beta= 0.70 1026 Davidson diagonalization with overlap 1027 ethr = 3.18E-12, avg # of iterations = 3.0 1028 1029 total cpu time spent up to now is 0.5 secs 1030 1031 total energy = -15.48009003 Ry 1032 Harris-Foulkes estimate = -15.48009003 Ry 1033 estimated scf accuracy < 1.1E-09 Ry 1034 1035 iteration # 2 ecut= 25.00 Ry beta= 0.70 1036 Davidson diagonalization with overlap 1037 ethr = 1.39E-11, avg # of iterations = 2.0 1038 1039 total cpu time spent up to now is 0.5 secs 1040 1041 End of self-consistent calculation 1042 1043 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 1044 1045 -25.1962 -14.2661 -14.2661 -14.2661 1046 1047 highest occupied level (ev): -14.2661 1048 1049! total energy = -15.48009003 Ry 1050 Harris-Foulkes estimate = -15.48009003 Ry 1051 estimated scf accuracy < 6.7E-11 Ry 1052 1053 convergence has been achieved in 2 iterations 1054 1055 Using ACE for calculation of exact exchange 1056 1057 total energy = -15.48009004 Ry 1058 Harris-Foulkes estimate = -15.48009004 Ry 1059 est. exchange err (dexx) = 1.6E-09 Ry 1060 - averaged Fock potential = 11.65376509 Ry 1061 + Fock energy (ACE) = -5.82689404 Ry 1062 1063 EXX: now go back to refine exchange calculation 1064 1065 total cpu time spent up to now is 0.5 secs 1066 1067 Self-consistent Calculation 1068 1069 iteration # 1 ecut= 25.00 Ry beta= 0.70 1070 Davidson diagonalization with overlap 1071 ethr = 1.39E-11, avg # of iterations = 2.0 1072 1073 total cpu time spent up to now is 0.5 secs 1074 1075 total energy = -15.48009004 Ry 1076 Harris-Foulkes estimate = -15.48009004 Ry 1077 estimated scf accuracy < 4.2E-10 Ry 1078 1079 iteration # 2 ecut= 25.00 Ry beta= 0.70 1080 Davidson diagonalization with overlap 1081 ethr = 5.28E-12, avg # of iterations = 2.0 1082 1083 total cpu time spent up to now is 0.5 secs 1084 1085 End of self-consistent calculation 1086 1087 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 1088 1089 -25.1961 -14.2662 -14.2662 -14.2662 1090 1091 highest occupied level (ev): -14.2662 1092 1093! total energy = -15.48009004 Ry 1094 Harris-Foulkes estimate = -15.48009004 Ry 1095 estimated scf accuracy < 2.8E-11 Ry 1096 1097 convergence has been achieved in 2 iterations 1098 1099 Using ACE for calculation of exact exchange 1100 1101 total energy = -15.48009004 Ry 1102 Harris-Foulkes estimate = -15.48009004 Ry 1103 est. exchange err (dexx) = 4.4E-10 Ry 1104 - averaged Fock potential = 11.65379770 Ry 1105 + Fock energy (ACE) = -5.82690366 Ry 1106 1107 EXX: now go back to refine exchange calculation 1108 1109 total cpu time spent up to now is 0.5 secs 1110 1111 Self-consistent Calculation 1112 1113 iteration # 1 ecut= 25.00 Ry beta= 0.70 1114 Davidson diagonalization with overlap 1115 ethr = 5.28E-12, avg # of iterations = 2.0 1116 1117 total cpu time spent up to now is 0.5 secs 1118 1119 total energy = -15.48009004 Ry 1120 Harris-Foulkes estimate = -15.48009004 Ry 1121 estimated scf accuracy < 1.6E-10 Ry 1122 1123 iteration # 2 ecut= 25.00 Ry beta= 0.70 1124 Davidson diagonalization with overlap 1125 ethr = 2.03E-12, avg # of iterations = 2.0 1126 1127 total cpu time spent up to now is 0.5 secs 1128 1129 End of self-consistent calculation 1130 1131 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 1132 1133 -25.1961 -14.2662 -14.2662 -14.2662 1134 1135 highest occupied level (ev): -14.2662 1136 1137! total energy = -15.48009004 Ry 1138 Harris-Foulkes estimate = -15.48009004 Ry 1139 estimated scf accuracy < 1.3E-11 Ry 1140 1141 convergence has been achieved in 2 iterations 1142 1143 Using ACE for calculation of exact exchange 1144 1145 total energy = -15.48009004 Ry 1146 Harris-Foulkes estimate = -15.48009004 Ry 1147 est. exchange err (dexx) = 1.2E-10 Ry 1148 - averaged Fock potential = 11.65381144 Ry 1149 + Fock energy (ACE) = -5.82690778 Ry 1150 1151 EXX: now go back to refine exchange calculation 1152 1153 total cpu time spent up to now is 0.5 secs 1154 1155 Self-consistent Calculation 1156 1157 iteration # 1 ecut= 25.00 Ry beta= 0.70 1158 Davidson diagonalization with overlap 1159 ethr = 2.03E-12, avg # of iterations = 2.0 1160 1161 total cpu time spent up to now is 0.5 secs 1162 1163 End of self-consistent calculation 1164 1165 k = 0.0000 0.0000 0.0000 ( 3562 PWs) bands (ev): 1166 1167 -25.1961 -14.2662 -14.2662 -14.2662 1168 1169 highest occupied level (ev): -14.2662 1170 1171! total energy = -15.48009004 Ry 1172 Harris-Foulkes estimate = -15.48009004 Ry 1173 estimated scf accuracy < 6.2E-11 Ry 1174 1175 convergence has been achieved in 1 iterations 1176 1177 Using ACE for calculation of exact exchange 1178 1179!! total energy = -15.48009004 Ry 1180 Harris-Foulkes estimate = -15.48009004 Ry 1181 est. exchange err (dexx) = 8.7E-11 Ry 1182 - averaged Fock potential = 11.65381418 Ry 1183 + Fock energy (ACE) = -5.82690639 Ry 1184 1185 EXX self-consistency reached 1186 1187 Writing output data file CH4.save/ 1188 1189 init_run : 0.02s CPU 0.03s WALL ( 1 calls) 1190 electrons : 0.40s CPU 0.40s WALL ( 16 calls) 1191 1192 Called by init_run: 1193 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 1194 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 1195 hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) 1196 1197 Called by electrons: 1198 c_bands : 0.18s CPU 0.19s WALL ( 67 calls) 1199 sum_band : 0.07s CPU 0.07s WALL ( 67 calls) 1200 v_of_rho : 0.05s CPU 0.05s WALL ( 69 calls) 1201 mix_rho : 0.04s CPU 0.05s WALL ( 67 calls) 1202 1203 Called by c_bands: 1204 init_us_2 : 0.01s CPU 0.01s WALL ( 135 calls) 1205 regterg : 0.17s CPU 0.18s WALL ( 67 calls) 1206 1207 Called by sum_band: 1208 1209 Called by *egterg: 1210 h_psi : 0.15s CPU 0.15s WALL ( 226 calls) 1211 g_psi : 0.00s CPU 0.00s WALL ( 158 calls) 1212 rdiaghg : 0.02s CPU 0.01s WALL ( 210 calls) 1213 1214 Called by h_psi: 1215 h_psi:pot : 0.14s CPU 0.15s WALL ( 226 calls) 1216 h_psi:calbec : 0.00s CPU 0.00s WALL ( 226 calls) 1217 vloc_psi : 0.14s CPU 0.14s WALL ( 226 calls) 1218 add_vuspsi : 0.00s CPU 0.00s WALL ( 226 calls) 1219 1220 General routines 1221 calbec : 0.01s CPU 0.01s WALL ( 498 calls) 1222 fft : 0.04s CPU 0.06s WALL ( 189 calls) 1223 ffts : 0.02s CPU 0.02s WALL ( 67 calls) 1224 fftw : 0.14s CPU 0.14s WALL ( 1042 calls) 1225 fftc : 0.01s CPU 0.01s WALL ( 256 calls) 1226 fftcw : 0.00s CPU 0.01s WALL ( 128 calls) 1227 1228 Parallel routines 1229 fft_scatt_xy : 0.03s CPU 0.03s WALL ( 1682 calls) 1230 fft_scatt_yz : 0.07s CPU 0.08s WALL ( 1682 calls) 1231 1232 EXX routines 1233 exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) 1234 exxinit : 0.00s CPU 0.01s WALL ( 16 calls) 1235 vexx : 0.02s CPU 0.02s WALL ( 16 calls) 1236 matcalc : 0.00s CPU 0.00s WALL ( 272 calls) 1237 aceupdate : 0.00s CPU 0.00s WALL ( 16 calls) 1238 vexxace : 0.00s CPU 0.01s WALL ( 225 calls) 1239 aceinit : 0.02s CPU 0.02s WALL ( 16 calls) 1240 1241 PWSCF : 0.49s CPU 0.51s WALL 1242 1243 1244 This run was terminated on: 16: 7:44 7Sep2018 1245 1246=------------------------------------------------------------------------------= 1247 JOB DONE. 1248=------------------------------------------------------------------------------= 1249