1 2 Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:48:55 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 multi-threaded version, running on 4 processor cores 12 Reading input from langevin_smc.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 file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized 19 20 gamma-point specific algorithms are used 21 22 G-vector sticks info 23 -------------------- 24 sticks: dense smooth PW G-vecs: dense smooth PW 25 Sum 577 293 69 15561 5521 683 26 27 28 29 bravais-lattice index = 8 30 lattice parameter (alat) = 6.0000 a.u. 31 unit-cell volume = 324.0000 (a.u.)^3 32 number of atoms/cell = 2 33 number of atomic types = 1 34 number of electrons = 2.00 35 number of Kohn-Sham states= 20 36 kinetic-energy cutoff = 25.0000 Ry 37 charge density cutoff = 200.0000 Ry 38 convergence threshold = 1.0E-08 39 mixing beta = 0.3000 40 number of iterations used = 8 plain mixing 41 Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) 42 nstep = 10 43 44 45 celldm(1)= 6.000000 celldm(2)= 1.000000 celldm(3)= 1.500000 46 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 47 48 crystal axes: (cart. coord. in units of alat) 49 a(1) = ( 1.000000 0.000000 0.000000 ) 50 a(2) = ( 0.000000 1.000000 0.000000 ) 51 a(3) = ( 0.000000 0.000000 1.500000 ) 52 53 reciprocal axes: (cart. coord. in units 2 pi/alat) 54 b(1) = ( 1.000000 0.000000 0.000000 ) 55 b(2) = ( 0.000000 1.000000 0.000000 ) 56 b(3) = ( 0.000000 0.000000 0.666667 ) 57 58 59 PseudoPot. # 1 for H read from file: 60 /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pbe-rrkjus.UPF 61 MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 62 Pseudo is Ultrasoft, Zval = 1.0 63 Generated by new atomic code, or converted to UPF format 64 Using radial grid of 1061 points, 2 beta functions with: 65 l(1) = 0 66 l(2) = 0 67 Q(r) pseudized with 0 coefficients 68 69 70 atomic species valence mass pseudopotential 71 H 1.00 1.00100 H ( 1.00) 72 73 No symmetry found 74 75 76 77 Cartesian axes 78 79 site n. atom positions (alat units) 80 1 H tau( 1) = ( 0.4724315 0.4724315 0.9129549 ) 81 2 H tau( 2) = ( 0.4724315 0.4724315 0.6618169 ) 82 83 number of k points= 1 84 cart. coord. in units 2pi/alat 85 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 86 87 Dense grid: 7781 G-vectors FFT dimensions: ( 27, 27, 45) 88 89 Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30) 90 91 Estimated max dynamical RAM per process > 6.39MB 92 93 Initial potential from superposition of free atoms 94 95 starting charge 1.80759, renormalised to 2.00000 96 Starting wfc are 2 randomized atomic wfcs + 18 random wfc 97 98 total cpu time spent up to now is 0.1 secs 99 100 per-process dynamical memory: 4.7 Mb 101 102 Self-consistent Calculation 103 104 iteration # 1 ecut= 25.00 Ry beta=0.30 105 Davidson diagonalization with overlap 106 ethr = 1.00E-02, avg # of iterations = 5.0 107 108 total cpu time spent up to now is 0.2 secs 109 110 total energy = -2.47830616 Ry 111 Harris-Foulkes estimate = -2.59810230 Ry 112 estimated scf accuracy < 0.40152494 Ry 113 114 iteration # 2 ecut= 25.00 Ry beta=0.30 115 Davidson diagonalization with overlap 116 ethr = 1.00E-02, avg # of iterations = 1.0 117 118 total cpu time spent up to now is 0.2 secs 119 120 total energy = -2.39240911 Ry 121 Harris-Foulkes estimate = -2.48324473 Ry 122 estimated scf accuracy < 0.15570422 Ry 123 124 iteration # 3 ecut= 25.00 Ry beta=0.30 125 Davidson diagonalization with overlap 126 ethr = 7.79E-03, avg # of iterations = 1.0 127 128 total cpu time spent up to now is 0.3 secs 129 130 total energy = -2.41848701 Ry 131 Harris-Foulkes estimate = -2.41460200 Ry 132 estimated scf accuracy < 0.00279673 Ry 133 134 iteration # 4 ecut= 25.00 Ry beta=0.30 135 Davidson diagonalization with overlap 136 ethr = 1.40E-04, avg # of iterations = 5.0 137 138 total cpu time spent up to now is 0.3 secs 139 140 total energy = -2.41287140 Ry 141 Harris-Foulkes estimate = -2.42245879 Ry 142 estimated scf accuracy < 0.01883856 Ry 143 144 iteration # 5 ecut= 25.00 Ry beta=0.30 145 Davidson diagonalization with overlap 146 ethr = 1.40E-04, avg # of iterations = 1.0 147 148 total cpu time spent up to now is 0.4 secs 149 150 total energy = -2.41483195 Ry 151 Harris-Foulkes estimate = -2.41486029 Ry 152 estimated scf accuracy < 0.00008138 Ry 153 154 iteration # 6 ecut= 25.00 Ry beta=0.30 155 Davidson diagonalization with overlap 156 ethr = 4.07E-06, avg # of iterations = 2.0 157 158 total cpu time spent up to now is 0.4 secs 159 160 total energy = -2.41482111 Ry 161 Harris-Foulkes estimate = -2.41488335 Ry 162 estimated scf accuracy < 0.00011825 Ry 163 164 iteration # 7 ecut= 25.00 Ry beta=0.30 165 Davidson diagonalization with overlap 166 ethr = 4.07E-06, avg # of iterations = 1.0 167 168 total cpu time spent up to now is 0.4 secs 169 170 total energy = -2.41483355 Ry 171 Harris-Foulkes estimate = -2.41483324 Ry 172 estimated scf accuracy < 0.00000154 Ry 173 174 iteration # 8 ecut= 25.00 Ry beta=0.30 175 Davidson diagonalization with overlap 176 ethr = 7.70E-08, avg # of iterations = 1.0 177 178 total cpu time spent up to now is 0.5 secs 179 180 total energy = -2.41483317 Ry 181 Harris-Foulkes estimate = -2.41483356 Ry 182 estimated scf accuracy < 0.00000115 Ry 183 184 iteration # 9 ecut= 25.00 Ry beta=0.30 185 Davidson diagonalization with overlap 186 ethr = 5.73E-08, avg # of iterations = 1.0 187 188 total cpu time spent up to now is 0.5 secs 189 190 End of self-consistent calculation 191 192 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 193 194 -10.6135 0.7824 1.0443 6.8396 10.1431 10.1431 11.8810 12.8825 195 15.8852 17.7482 17.7482 17.9585 17.9585 18.7675 19.0055 21.9081 196 22.5995 24.8714 25.6353 25.6353 197 198 highest occupied, lowest unoccupied level (ev): -10.6135 0.7824 199 200! total energy = -2.41483354 Ry 201 Harris-Foulkes estimate = -2.41483332 Ry 202 estimated scf accuracy < 1.2E-09 Ry 203 204 convergence has been achieved in 9 iterations 205 206 Forces acting on atoms (cartesian axes, Ry/au): 207 208 atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913 209 atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913 210 211 Total force = 0.000027 Total SCF correction = 0.000003 212 213 Over-damped Langevin Dynamics Calculation 214 Integration step = 1.00 a.u., 215 216 Entering Dynamics: iteration = 1 217 218 |F| = 2.7047076744861084E-005 219 |CHI| = 3.4974192807008017E-002 220 221ATOMIC_POSITIONS (angstrom) 222H 1.500000000 1.500000000 2.911786381 0 0 1 223H 1.500000000 1.500000000 2.088213619 0 0 1 224 225 226 227 Writing output data file pwscf.save 228 NEW-OLD atomic charge density approx. for the potential 229 230 total cpu time spent up to now is 0.6 secs 231 232 per-process dynamical memory: 4.8 Mb 233 234 Self-consistent Calculation 235 236 iteration # 1 ecut= 25.00 Ry beta=0.30 237 Davidson diagonalization with overlap 238 ethr = 1.00E-06, avg # of iterations = 2.0 239 240 total cpu time spent up to now is 0.7 secs 241 242 total energy = -2.41425391 Ry 243 Harris-Foulkes estimate = -2.41436340 Ry 244 estimated scf accuracy < 0.00039767 Ry 245 246 iteration # 2 ecut= 25.00 Ry beta=0.30 247 Davidson diagonalization with overlap 248 ethr = 1.99E-05, avg # of iterations = 1.0 249 250 total cpu time spent up to now is 0.7 secs 251 252 total energy = -2.41419994 Ry 253 Harris-Foulkes estimate = -2.41426255 Ry 254 estimated scf accuracy < 0.00013322 Ry 255 256 iteration # 3 ecut= 25.00 Ry beta=0.30 257 Davidson diagonalization with overlap 258 ethr = 6.66E-06, avg # of iterations = 1.0 259 260 total cpu time spent up to now is 0.8 secs 261 262 total energy = -2.41421594 Ry 263 Harris-Foulkes estimate = -2.41421540 Ry 264 estimated scf accuracy < 0.00000094 Ry 265 266 iteration # 4 ecut= 25.00 Ry beta=0.30 267 Davidson diagonalization with overlap 268 ethr = 4.71E-08, avg # of iterations = 1.0 269 270 total cpu time spent up to now is 0.8 secs 271 272 End of self-consistent calculation 273 274 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 275 276 -10.5070 0.8149 0.8765 6.8318 10.1205 10.1205 11.8576 12.6916 277 15.8995 17.6897 17.6897 17.9477 17.9477 18.7324 18.9888 21.8563 278 22.5571 24.8374 25.6114 25.6114 279 280 highest occupied, lowest unoccupied level (ev): -10.5070 0.8149 281 282! total energy = -2.41421614 Ry 283 Harris-Foulkes estimate = -2.41421594 Ry 284 estimated scf accuracy < 6.6E-09 Ry 285 286 convergence has been achieved in 4 iterations 287 288 Forces acting on atoms (cartesian axes, Ry/au): 289 290 atom 1 type 1 force = -0.00000000 -0.00000000 -0.02430100 291 atom 2 type 1 force = 0.00000000 0.00000000 0.02430100 292 293 Total force = 0.034367 Total SCF correction = 0.000015 294 The old energy is: -2.41483354 Ry 295 The new energy is: -2.41421614 Ry 296 The possibility to accept this step is: 0.8487002 297 298 Nervously waiting for the fate ... 299 300 The fate says: 0.3607325 301 The new config is accepted 302 The current acceptance is : 1.000000 303 304 Entering Dynamics: iteration = 2 305 306 |F| = 3.4366797647062394E-002 307 |CHI| = 7.9488250593824139E-002 308 309ATOMIC_POSITIONS (angstrom) 310H 1.500000000 1.500000000 2.928670142 0 0 1 311H 1.500000000 1.500000000 2.071329858 0 0 1 312 313 314 315 Writing output data file pwscf.save 316 NEW-OLD atomic charge density approx. for the potential 317 318 total cpu time spent up to now is 0.9 secs 319 320 per-process dynamical memory: 4.8 Mb 321 322 Self-consistent Calculation 323 324 iteration # 1 ecut= 25.00 Ry beta=0.30 325 Davidson diagonalization with overlap 326 ethr = 1.00E-06, avg # of iterations = 3.0 327 328 total cpu time spent up to now is 0.9 secs 329 330 total energy = -2.41187636 Ry 331 Harris-Foulkes estimate = -2.41204471 Ry 332 estimated scf accuracy < 0.00061538 Ry 333 334 iteration # 2 ecut= 25.00 Ry beta=0.30 335 Davidson diagonalization with overlap 336 ethr = 3.08E-05, avg # of iterations = 1.0 337 338 total cpu time spent up to now is 1.0 secs 339 340 total energy = -2.41179278 Ry 341 Harris-Foulkes estimate = -2.41188950 Ry 342 estimated scf accuracy < 0.00020704 Ry 343 344 iteration # 3 ecut= 25.00 Ry beta=0.30 345 Davidson diagonalization with overlap 346 ethr = 1.04E-05, avg # of iterations = 1.0 347 348 total cpu time spent up to now is 1.0 secs 349 350 total energy = -2.41181728 Ry 351 Harris-Foulkes estimate = -2.41181645 Ry 352 estimated scf accuracy < 0.00000145 Ry 353 354 iteration # 4 ecut= 25.00 Ry beta=0.30 355 Davidson diagonalization with overlap 356 ethr = 7.27E-08, avg # of iterations = 1.0 357 358 total cpu time spent up to now is 1.1 secs 359 360 total energy = -2.41181745 Ry 361 Harris-Foulkes estimate = -2.41181729 Ry 362 estimated scf accuracy < 0.00000002 Ry 363 364 iteration # 5 ecut= 25.00 Ry beta=0.30 365 Davidson diagonalization with overlap 366 ethr = 7.69E-10, avg # of iterations = 1.0 367 368 total cpu time spent up to now is 1.1 secs 369 370 End of self-consistent calculation 371 372 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 373 374 -10.3742 0.6577 0.8559 6.8200 10.0938 10.0938 11.8286 12.4582 375 15.9164 17.6140 17.6140 17.9337 17.9337 18.6873 18.9673 21.7921 376 22.4991 24.7947 25.5822 25.5822 377 378 highest occupied, lowest unoccupied level (ev): -10.3742 0.6577 379 380! total energy = -2.41181760 Ry 381 Harris-Foulkes estimate = -2.41181745 Ry 382 estimated scf accuracy < 3.5E-10 Ry 383 384 convergence has been achieved in 5 iterations 385 386 Forces acting on atoms (cartesian axes, Ry/au): 387 388 atom 1 type 1 force = 0.00000000 0.00000000 -0.04999548 389 atom 2 type 1 force = -0.00000000 -0.00000000 0.04999548 390 391 Total force = 0.070704 Total SCF correction = 0.000024 392 The old energy is: -2.41421614 Ry 393 The new energy is: -2.41181760 Ry 394 The possibility to accept this step is: 0.5962387 395 396 Nervously waiting for the fate ... 397 398 The fate says: 0.9923168 399 The new config is not accepted 400 The current acceptance is : 0.500000 401 402 Entering Dynamics: iteration = 3 403 404 |F| = 3.4366797647062394E-002 405 |CHI| = 2.7176833650306580E-002 406 407ATOMIC_POSITIONS (angstrom) 408H 1.500000000 1.500000000 2.888757690 0 0 1 409H 1.500000000 1.500000000 2.111242310 0 0 1 410 411 412 413 Writing output data file pwscf.save 414 NEW-OLD atomic charge density approx. for the potential 415 416 total cpu time spent up to now is 1.2 secs 417 418 per-process dynamical memory: 4.8 Mb 419 420 Self-consistent Calculation 421 422 iteration # 1 ecut= 25.00 Ry beta=0.30 423 Davidson diagonalization with overlap 424 ethr = 1.00E-06, avg # of iterations = 3.0 425 426 total cpu time spent up to now is 1.3 secs 427 428 total energy = -2.41480996 Ry 429 Harris-Foulkes estimate = -2.41579159 Ry 430 estimated scf accuracy < 0.00362008 Ry 431 432 iteration # 2 ecut= 25.00 Ry beta=0.30 433 Davidson diagonalization with overlap 434 ethr = 1.81E-04, avg # of iterations = 1.0 435 436 total cpu time spent up to now is 1.3 secs 437 438 total energy = -2.41428853 Ry 439 Harris-Foulkes estimate = -2.41488307 Ry 440 estimated scf accuracy < 0.00123385 Ry 441 442 iteration # 3 ecut= 25.00 Ry beta=0.30 443 Davidson diagonalization with overlap 444 ethr = 6.17E-05, avg # of iterations = 1.0 445 446 total cpu time spent up to now is 1.3 secs 447 448 total energy = -2.41443939 Ry 449 Harris-Foulkes estimate = -2.41443557 Ry 450 estimated scf accuracy < 0.00000672 Ry 451 452 iteration # 4 ecut= 25.00 Ry beta=0.30 453 Davidson diagonalization with overlap 454 ethr = 3.36E-07, avg # of iterations = 1.0 455 456 total cpu time spent up to now is 1.4 secs 457 458 total energy = -2.41444015 Ry 459 Harris-Foulkes estimate = -2.41443975 Ry 460 estimated scf accuracy < 0.00000085 Ry 461 462 iteration # 5 ecut= 25.00 Ry beta=0.30 463 Davidson diagonalization with overlap 464 ethr = 4.26E-08, avg # of iterations = 1.0 465 466 total cpu time spent up to now is 1.4 secs 467 468 End of self-consistent calculation 469 470 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 471 472 -10.6974 0.7570 1.1697 6.8441 10.1608 10.1608 11.8988 13.0323 473 15.8722 17.7922 17.7922 17.9664 17.9665 18.7936 19.0185 21.9484 474 22.6296 24.8972 25.6533 25.6533 475 476 highest occupied, lowest unoccupied level (ev): -10.6974 0.7570 477 478! total energy = -2.41444120 Ry 479 Harris-Foulkes estimate = -2.41444028 Ry 480 estimated scf accuracy < 6.8E-09 Ry 481 482 convergence has been achieved in 5 iterations 483 484 Forces acting on atoms (cartesian axes, Ry/au): 485 486 atom 1 type 1 force = 0.00000010 0.00000010 0.02143227 487 atom 2 type 1 force = -0.00000010 -0.00000010 -0.02143227 488 489 Total force = 0.030310 Total SCF correction = 0.000051 490 The old energy is: -2.41421614 Ry 491 The new energy is: -2.41444120 Ry 492 The possibility to accept this step is: 1.0911907 493 494 Nervously waiting for the fate ... 495 496 The fate says: 0.1354728 497 The new config is accepted 498 The current acceptance is : 0.666667 499 500 Entering Dynamics: iteration = 4 501 502 |F| = 3.0309807641460806E-002 503 |CHI| = 0.10898712598887936 504 505ATOMIC_POSITIONS (angstrom) 506H 1.500000000 1.500000000 2.940880484 0 0 1 507H 1.500000000 1.500000000 2.059119516 0 0 1 508 509 510 511 Writing output data file pwscf.save 512 NEW-OLD atomic charge density approx. for the potential 513 514 total cpu time spent up to now is 1.5 secs 515 516 per-process dynamical memory: 4.8 Mb 517 518 Self-consistent Calculation 519 520 iteration # 1 ecut= 25.00 Ry beta=0.30 521 Davidson diagonalization with overlap 522 ethr = 1.00E-06, avg # of iterations = 3.0 523 524 total cpu time spent up to now is 1.6 secs 525 526 total energy = -2.40969858 Ry 527 Harris-Foulkes estimate = -2.41138115 Ry 528 estimated scf accuracy < 0.00602179 Ry 529 530 iteration # 2 ecut= 25.00 Ry beta=0.30 531 Davidson diagonalization with overlap 532 ethr = 3.01E-04, avg # of iterations = 1.0 533 534 total cpu time spent up to now is 1.6 secs 535 536 total energy = -2.40891055 Ry 537 Harris-Foulkes estimate = -2.40983441 Ry 538 estimated scf accuracy < 0.00200138 Ry 539 540 iteration # 3 ecut= 25.00 Ry beta=0.30 541 Davidson diagonalization with overlap 542 ethr = 1.00E-04, avg # of iterations = 1.0 543 544 total cpu time spent up to now is 1.7 secs 545 546 total energy = -2.40914514 Ry 547 Harris-Foulkes estimate = -2.40913598 Ry 548 estimated scf accuracy < 0.00001710 Ry 549 550 iteration # 4 ecut= 25.00 Ry beta=0.30 551 Davidson diagonalization with overlap 552 ethr = 8.55E-07, avg # of iterations = 1.0 553 554 total cpu time spent up to now is 1.7 secs 555 556 total energy = -2.40914624 Ry 557 Harris-Foulkes estimate = -2.40914542 Ry 558 estimated scf accuracy < 0.00000124 Ry 559 560 iteration # 5 ecut= 25.00 Ry beta=0.30 561 Davidson diagonalization with overlap 562 ethr = 6.20E-08, avg # of iterations = 1.0 563 564 total cpu time spent up to now is 1.7 secs 565 566 total energy = -2.40914706 Ry 567 Harris-Foulkes estimate = -2.40914637 Ry 568 estimated scf accuracy < 0.00000001 Ry 569 570 iteration # 6 ecut= 25.00 Ry beta=0.30 571 Davidson diagonalization with overlap 572 ethr = 6.12E-10, avg # of iterations = 1.0 573 574 total cpu time spent up to now is 1.8 secs 575 576 End of self-consistent calculation 577 578 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 579 580 -10.2825 0.4977 0.8849 6.8095 10.0756 10.0756 11.8081 12.2978 581 15.9270 17.5588 17.5588 17.9239 17.9239 18.6545 18.9521 21.7471 582 22.4543 24.7641 25.5614 25.5614 583 584 highest occupied, lowest unoccupied level (ev): -10.2825 0.4977 585 586! total energy = -2.40914773 Ry 587 Harris-Foulkes estimate = -2.40914706 Ry 588 estimated scf accuracy < 5.0E-10 Ry 589 590 convergence has been achieved in 6 iterations 591 592 Forces acting on atoms (cartesian axes, Ry/au): 593 594 atom 1 type 1 force = -0.00000001 -0.00000001 -0.06535342 595 atom 2 type 1 force = 0.00000001 0.00000001 0.06535342 596 597 Total force = 0.092424 Total SCF correction = 0.000054 598 The old energy is: -2.41444120 Ry 599 The new energy is: -2.40914773 Ry 600 The possibility to accept this step is: 0.2204382 601 602 Nervously waiting for the fate ... 603 604 The fate says: 0.8085039 605 The new config is not accepted 606 The current acceptance is : 0.500000 607 608 Entering Dynamics: iteration = 5 609 610 |F| = 3.0309807641460806E-002 611 |CHI| = 8.2274377677988439E-002 612 613ATOMIC_POSITIONS (angstrom) 614H 1.500000000 1.500000000 2.930884980 0 0 1 615H 1.500000000 1.500000000 2.069115020 0 0 1 616 617 618 619 Writing output data file pwscf.save 620 NEW-OLD atomic charge density approx. for the potential 621 622 total cpu time spent up to now is 1.9 secs 623 624 per-process dynamical memory: 4.8 Mb 625 626 Self-consistent Calculation 627 628 iteration # 1 ecut= 25.00 Ry beta=0.30 629 Davidson diagonalization with overlap 630 ethr = 1.00E-06, avg # of iterations = 2.0 631 632 total cpu time spent up to now is 1.9 secs 633 634 total energy = -2.41140649 Ry 635 Harris-Foulkes estimate = -2.41145999 Ry 636 estimated scf accuracy < 0.00019886 Ry 637 638 iteration # 2 ecut= 25.00 Ry beta=0.30 639 Davidson diagonalization with overlap 640 ethr = 9.94E-06, avg # of iterations = 1.0 641 642 total cpu time spent up to now is 2.0 secs 643 644 total energy = -2.41137867 Ry 645 Harris-Foulkes estimate = -2.41141051 Ry 646 estimated scf accuracy < 0.00006773 Ry 647 648 iteration # 3 ecut= 25.00 Ry beta=0.30 649 Davidson diagonalization with overlap 650 ethr = 3.39E-06, avg # of iterations = 1.0 651 652 total cpu time spent up to now is 2.0 secs 653 654 total energy = -2.41138667 Ry 655 Harris-Foulkes estimate = -2.41138642 Ry 656 estimated scf accuracy < 0.00000041 Ry 657 658 iteration # 4 ecut= 25.00 Ry beta=0.30 659 Davidson diagonalization with overlap 660 ethr = 2.04E-08, avg # of iterations = 1.0 661 662 total cpu time spent up to now is 2.1 secs 663 664 End of self-consistent calculation 665 666 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 667 668 -10.3576 0.6287 0.8611 6.8183 10.0903 10.0903 11.8248 12.4285 669 15.9190 17.6040 17.6040 17.9314 17.9314 18.6813 18.9643 21.7840 670 22.4912 24.7893 25.5785 25.5785 671 672 highest occupied, lowest unoccupied level (ev): -10.3576 0.6287 673 674! total energy = -2.41138678 Ry 675 Harris-Foulkes estimate = -2.41138667 Ry 676 estimated scf accuracy < 2.2E-09 Ry 677 678 convergence has been achieved in 4 iterations 679 680 Forces acting on atoms (cartesian axes, Ry/au): 681 682 atom 1 type 1 force = -0.00000007 -0.00000007 -0.05293866 683 atom 2 type 1 force = 0.00000007 0.00000007 0.05293866 684 685 Total force = 0.074867 Total SCF correction = 0.000030 686 The old energy is: -2.41444120 Ry 687 The new energy is: -2.41138678 Ry 688 The possibility to accept this step is: 0.4049198 689 690 Nervously waiting for the fate ... 691 692 The fate says: 0.3819880 693 The new config is accepted 694 The current acceptance is : 0.600000 695 696 Entering Dynamics: iteration = 6 697 698 |F| = 7.4866573322913826E-002 699 |CHI| = 1.1869018342401335E-002 700 701ATOMIC_POSITIONS (angstrom) 702H 1.500000000 1.500000000 2.898429840 0 0 1 703H 1.500000000 1.500000000 2.101570160 0 0 1 704 705 706 707 Writing output data file pwscf.save 708 NEW-OLD atomic charge density approx. for the potential 709 710 total cpu time spent up to now is 2.2 secs 711 712 per-process dynamical memory: 4.8 Mb 713 714 Self-consistent Calculation 715 716 iteration # 1 ecut= 25.00 Ry beta=0.30 717 Davidson diagonalization with overlap 718 ethr = 1.00E-06, avg # of iterations = 3.0 719 720 total cpu time spent up to now is 2.2 secs 721 722 total energy = -2.41506806 Ry 723 Harris-Foulkes estimate = -2.41569750 Ry 724 estimated scf accuracy < 0.00232409 Ry 725 726 iteration # 2 ecut= 25.00 Ry beta=0.30 727 Davidson diagonalization with overlap 728 ethr = 1.16E-04, avg # of iterations = 1.0 729 730 total cpu time spent up to now is 2.2 secs 731 732 total energy = -2.41473601 Ry 733 Harris-Foulkes estimate = -2.41511513 Ry 734 estimated scf accuracy < 0.00079152 Ry 735 736 iteration # 3 ecut= 25.00 Ry beta=0.30 737 Davidson diagonalization with overlap 738 ethr = 3.96E-05, avg # of iterations = 1.0 739 740 total cpu time spent up to now is 2.3 secs 741 742 total energy = -2.41483205 Ry 743 Harris-Foulkes estimate = -2.41482945 Ry 744 estimated scf accuracy < 0.00000443 Ry 745 746 iteration # 4 ecut= 25.00 Ry beta=0.30 747 Davidson diagonalization with overlap 748 ethr = 2.21E-07, avg # of iterations = 1.0 749 750 total cpu time spent up to now is 2.3 secs 751 752 total energy = -2.41483263 Ry 753 Harris-Foulkes estimate = -2.41483221 Ry 754 estimated scf accuracy < 0.00000033 Ry 755 756 iteration # 5 ecut= 25.00 Ry beta=0.30 757 Davidson diagonalization with overlap 758 ethr = 1.65E-08, avg # of iterations = 1.0 759 760 total cpu time spent up to now is 2.4 secs 761 762 End of self-consistent calculation 763 764 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 765 766 -10.6154 0.7816 1.0478 6.8399 10.1436 10.1436 11.8816 12.8867 767 15.8841 17.7496 17.7496 17.9582 17.9583 18.7682 19.0061 21.9094 768 22.6004 24.8725 25.6358 25.6358 769 770 highest occupied, lowest unoccupied level (ev): -10.6154 0.7816 771 772! total energy = -2.41483329 Ry 773 Harris-Foulkes estimate = -2.41483268 Ry 774 estimated scf accuracy < 4.8E-09 Ry 775 776 convergence has been achieved in 5 iterations 777 778 Forces acting on atoms (cartesian axes, Ry/au): 779 780 atom 1 type 1 force = -0.00000001 -0.00000001 0.00057778 781 atom 2 type 1 force = 0.00000001 0.00000001 -0.00057778 782 783 Total force = 0.000817 Total SCF correction = 0.000041 784 The old energy is: -2.41138678 Ry 785 The new energy is: -2.41483329 Ry 786 The possibility to accept this step is: 2.3658379 787 788 Nervously waiting for the fate ... 789 790 The fate says: 0.1624929 791 The new config is accepted 792 The current acceptance is : 0.666667 793 794 Entering Dynamics: iteration = 7 795 796 |F| = 8.1710354276023900E-004 797 |CHI| = 6.2386652282084114E-002 798 799ATOMIC_POSITIONS (angstrom) 800H 1.500000000 1.500000000 2.875391452 0 0 1 801H 1.500000000 1.500000000 2.124608548 0 0 1 802 803 804 805 Writing output data file pwscf.save 806 NEW-OLD atomic charge density approx. for the potential 807 808 total cpu time spent up to now is 2.5 secs 809 810 per-process dynamical memory: 4.8 Mb 811 812 Self-consistent Calculation 813 814 iteration # 1 ecut= 25.00 Ry beta=0.30 815 Davidson diagonalization with overlap 816 ethr = 1.00E-06, avg # of iterations = 3.0 817 818 total cpu time spent up to now is 2.5 secs 819 820 total energy = -2.41267316 Ry 821 Harris-Foulkes estimate = -2.41304400 Ry 822 estimated scf accuracy < 0.00134788 Ry 823 824 iteration # 2 ecut= 25.00 Ry beta=0.30 825 Davidson diagonalization with overlap 826 ethr = 6.74E-05, avg # of iterations = 1.0 827 828 total cpu time spent up to now is 2.6 secs 829 830 total energy = -2.41248327 Ry 831 Harris-Foulkes estimate = -2.41270176 Ry 832 estimated scf accuracy < 0.00045418 Ry 833 834 iteration # 3 ecut= 25.00 Ry beta=0.30 835 Davidson diagonalization with overlap 836 ethr = 2.27E-05, avg # of iterations = 1.0 837 838 total cpu time spent up to now is 2.6 secs 839 840 total energy = -2.41253942 Ry 841 Harris-Foulkes estimate = -2.41253787 Ry 842 estimated scf accuracy < 0.00000274 Ry 843 844 iteration # 4 ecut= 25.00 Ry beta=0.30 845 Davidson diagonalization with overlap 846 ethr = 1.37E-07, avg # of iterations = 1.0 847 848 total cpu time spent up to now is 2.7 secs 849 850 total energy = -2.41253975 Ry 851 Harris-Foulkes estimate = -2.41253949 Ry 852 estimated scf accuracy < 0.00000011 Ry 853 854 iteration # 5 ecut= 25.00 Ry beta=0.30 855 Davidson diagonalization with overlap 856 ethr = 5.33E-09, avg # of iterations = 1.0 857 858 total cpu time spent up to now is 2.7 secs 859 860 End of self-consistent calculation 861 862 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 863 864 -10.8154 0.7229 1.3348 6.8480 10.1855 10.1855 11.9225 13.2392 865 15.8581 17.8501 17.8501 17.9787 17.9788 18.8282 19.0346 22.0032 866 22.6676 24.9305 25.6775 25.6775 867 868 highest occupied, lowest unoccupied level (ev): -10.8154 0.7229 869 870! total energy = -2.41254010 Ry 871 Harris-Foulkes estimate = -2.41253977 Ry 872 estimated scf accuracy < 1.9E-09 Ry 873 874 convergence has been achieved in 5 iterations 875 876 Forces acting on atoms (cartesian axes, Ry/au): 877 878 atom 1 type 1 force = 0.00000008 0.00000008 0.05491406 879 atom 2 type 1 force = -0.00000008 -0.00000008 -0.05491406 880 881 Total force = 0.077660 Total SCF correction = 0.000031 882 The old energy is: -2.41483329 Ry 883 The new energy is: -2.41254010 Ry 884 The possibility to accept this step is: 0.4824597 885 886 Nervously waiting for the fate ... 887 888 The fate says: 0.2835573 889 The new config is accepted 890 The current acceptance is : 0.714286 891 892 Entering Dynamics: iteration = 8 893 894 |F| = 7.7660211789913738E-002 895 |CHI| = 8.3806809574650716E-004 896 897ATOMIC_POSITIONS (angstrom) 898H 1.500000000 1.500000000 2.904137130 0 0 1 899H 1.500000000 1.500000000 2.095862870 0 0 1 900 901 902 903 Writing output data file pwscf.save 904 NEW-OLD atomic charge density approx. for the potential 905 906 total cpu time spent up to now is 2.8 secs 907 908 per-process dynamical memory: 4.8 Mb 909 910 Self-consistent Calculation 911 912 iteration # 1 ecut= 25.00 Ry beta=0.30 913 Davidson diagonalization with overlap 914 ethr = 1.00E-06, avg # of iterations = 3.0 915 916 total cpu time spent up to now is 2.9 secs 917 918 total energy = -2.41491477 Ry 919 Harris-Foulkes estimate = -2.41549547 Ry 920 estimated scf accuracy < 0.00207520 Ry 921 922 iteration # 2 ecut= 25.00 Ry beta=0.30 923 Davidson diagonalization with overlap 924 ethr = 1.04E-04, avg # of iterations = 1.0 925 926 total cpu time spent up to now is 2.9 secs 927 928 total energy = -2.41463911 Ry 929 Harris-Foulkes estimate = -2.41496190 Ry 930 estimated scf accuracy < 0.00068783 Ry 931 932 iteration # 3 ecut= 25.00 Ry beta=0.30 933 Davidson diagonalization with overlap 934 ethr = 3.44E-05, avg # of iterations = 1.0 935 936 total cpu time spent up to now is 3.0 secs 937 938 total energy = -2.41472224 Ry 939 Harris-Foulkes estimate = -2.41471930 Ry 940 estimated scf accuracy < 0.00000541 Ry 941 942 iteration # 4 ecut= 25.00 Ry beta=0.30 943 Davidson diagonalization with overlap 944 ethr = 2.71E-07, avg # of iterations = 1.0 945 946 total cpu time spent up to now is 3.0 secs 947 948 total energy = -2.41472269 Ry 949 Harris-Foulkes estimate = -2.41472229 Ry 950 estimated scf accuracy < 0.00000016 Ry 951 952 iteration # 5 ecut= 25.00 Ry beta=0.30 953 Davidson diagonalization with overlap 954 ethr = 8.17E-09, avg # of iterations = 1.0 955 956 total cpu time spent up to now is 3.0 secs 957 958 End of self-consistent calculation 959 960 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 961 962 -10.5688 0.7962 0.9747 6.8364 10.1335 10.1335 11.8711 12.8019 963 15.8914 17.7239 17.7239 17.9544 17.9545 18.7528 18.9987 21.8862 964 22.5821 24.8569 25.6251 25.6251 965 966 highest occupied, lowest unoccupied level (ev): -10.5688 0.7962 967 968! total energy = -2.41472317 Ry 969 Harris-Foulkes estimate = -2.41472271 Ry 970 estimated scf accuracy < 1.9E-09 Ry 971 972 convergence has been achieved in 5 iterations 973 974 Forces acting on atoms (cartesian axes, Ry/au): 975 976 atom 1 type 1 force = -0.00000003 -0.00000003 -0.01063881 977 atom 2 type 1 force = 0.00000003 0.00000003 0.01063881 978 979 Total force = 0.015046 Total SCF correction = 0.000040 980 The old energy is: -2.41254010 Ry 981 The new energy is: -2.41472317 Ry 982 The possibility to accept this step is: 1.9096121 983 984 Nervously waiting for the fate ... 985 986 The fate says: 0.7744407 987 The new config is accepted 988 The current acceptance is : 0.750000 989 990 Entering Dynamics: iteration = 9 991 992 |F| = 1.5045548023759178E-002 993 |CHI| = 6.4853007932518421E-003 994 995ATOMIC_POSITIONS (angstrom) 996H 1.500000000 1.500000000 2.900934015 0 0 1 997H 1.500000000 1.500000000 2.099065985 0 0 1 998 999 1000 1001 Writing output data file pwscf.save 1002 NEW-OLD atomic charge density approx. for the potential 1003 1004 total cpu time spent up to now is 3.1 secs 1005 1006 per-process dynamical memory: 4.8 Mb 1007 1008 Self-consistent Calculation 1009 1010 iteration # 1 ecut= 25.00 Ry beta=0.30 1011 Davidson diagonalization with overlap 1012 ethr = 1.00E-06, avg # of iterations = 2.0 1013 1014 total cpu time spent up to now is 3.2 secs 1015 1016 total energy = -2.41481686 Ry 1017 Harris-Foulkes estimate = -2.41482344 Ry 1018 estimated scf accuracy < 0.00002399 Ry 1019 1020 iteration # 2 ecut= 25.00 Ry beta=0.30 1021 Davidson diagonalization with overlap 1022 ethr = 1.20E-06, avg # of iterations = 1.0 1023 1024 total cpu time spent up to now is 3.2 secs 1025 1026 total energy = -2.41481356 Ry 1027 Harris-Foulkes estimate = -2.41481738 Ry 1028 estimated scf accuracy < 0.00000807 Ry 1029 1030 iteration # 3 ecut= 25.00 Ry beta=0.30 1031 Davidson diagonalization with overlap 1032 ethr = 4.03E-07, avg # of iterations = 1.0 1033 1034 total cpu time spent up to now is 3.3 secs 1035 1036 total energy = -2.41481453 Ry 1037 Harris-Foulkes estimate = -2.41481450 Ry 1038 estimated scf accuracy < 0.00000005 Ry 1039 1040 iteration # 4 ecut= 25.00 Ry beta=0.30 1041 Davidson diagonalization with overlap 1042 ethr = 2.64E-09, avg # of iterations = 1.0 1043 1044 total cpu time spent up to now is 3.3 secs 1045 1046 End of self-consistent calculation 1047 1048 k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): 1049 1050 -10.5950 0.7880 1.0157 6.8384 10.1391 10.1391 11.8768 12.8492 1051 15.8882 17.7382 17.7382 17.9565 17.9565 18.7614 19.0024 21.8992 1052 22.5924 24.8656 25.6311 25.6311 1053 1054 highest occupied, lowest unoccupied level (ev): -10.5950 0.7880 1055 1056! total energy = -2.41481455 Ry 1057 Harris-Foulkes estimate = -2.41481453 Ry 1058 estimated scf accuracy < 5.8E-11 Ry 1059 1060 convergence has been achieved in 4 iterations 1061 1062 Forces acting on atoms (cartesian axes, Ry/au): 1063 1064 atom 1 type 1 force = -0.00000002 -0.00000002 -0.00445257 1065 atom 2 type 1 force = 0.00000002 0.00000002 0.00445257 1066 1067 Total force = 0.006297 Total SCF correction = 0.000009 1068 The old energy is: -2.41472317 Ry 1069 The new energy is: -2.41481455 Ry 1070 The possibility to accept this step is: 1.0248833 1071 1072 Nervously waiting for the fate ... 1073 1074 The fate says: 0.9059375 1075 The new config is accepted 1076 The current acceptance is : 0.777778 1077 1078 Entering Dynamics: iteration = 10 1079 1080 |F| = 6.2968840623603460E-003 1081 |CHI| = 7.0972646712192441E-003 1082 1083ATOMIC_POSITIONS (angstrom) 1084H 1.500000000 1.500000000 2.901233505 0 0 1 1085H 1.500000000 1.500000000 2.098766495 0 0 1 1086 1087 1088 1089 The maximum number of steps has been reached. 1090 1091 End of molecular dynamics calculation 1092 1093 Writing output data file pwscf.save 1094 1095 init_run : 0.13s CPU 0.11s WALL ( 1 calls) 1096 electrons : 4.11s CPU 2.36s WALL ( 10 calls) 1097 update_pot : 0.53s CPU 0.49s WALL ( 9 calls) 1098 forces : 0.26s CPU 0.19s WALL ( 10 calls) 1099 1100 Called by init_run: 1101 wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) 1102 potinit : 0.05s CPU 0.04s WALL ( 1 calls) 1103 1104 Called by electrons: 1105 c_bands : 0.70s CPU 0.64s WALL ( 52 calls) 1106 sum_band : 1.03s CPU 0.31s WALL ( 52 calls) 1107 v_of_rho : 2.00s CPU 1.31s WALL ( 62 calls) 1108 newd : 0.28s CPU 0.07s WALL ( 62 calls) 1109 mix_rho : 0.08s CPU 0.08s WALL ( 52 calls) 1110 1111 Called by c_bands: 1112 init_us_2 : 0.01s CPU 0.00s WALL ( 105 calls) 1113 regterg : 0.68s CPU 0.60s WALL ( 52 calls) 1114 1115 Called by sum_band: 1116 sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls) 1117 addusdens : 0.24s CPU 0.06s WALL ( 52 calls) 1118 1119 Called by *egterg: 1120 h_psi : 0.46s CPU 0.39s WALL ( 129 calls) 1121 s_psi : 0.00s CPU 0.00s WALL ( 129 calls) 1122 g_psi : 0.00s CPU 0.00s WALL ( 76 calls) 1123 rdiaghg : 0.06s CPU 0.06s WALL ( 119 calls) 1124 1125 Called by h_psi: 1126 h_psi:pot : 0.45s CPU 0.39s WALL ( 129 calls) 1127 h_psi:calbec : 0.01s CPU 0.01s WALL ( 129 calls) 1128 vloc_psi : 0.45s CPU 0.38s WALL ( 129 calls) 1129 add_vuspsi : 0.00s CPU 0.00s WALL ( 129 calls) 1130 1131 General routines 1132 calbec : 0.03s CPU 0.01s WALL ( 221 calls) 1133 fft : 1.66s CPU 0.74s WALL ( 981 calls) 1134 ffts : 0.07s CPU 0.03s WALL ( 114 calls) 1135 fftw : 0.67s CPU 0.40s WALL ( 2884 calls) 1136 interpolate : 0.38s CPU 0.13s WALL ( 114 calls) 1137 davcio : 0.00s CPU 0.00s WALL ( 10 calls) 1138 1139 1140 PWSCF : 5.23s CPU 3.37s WALL 1141 1142 1143 This run was terminated on: 23:48:58 2Mar2017 1144 1145=------------------------------------------------------------------------------= 1146 JOB DONE. 1147=------------------------------------------------------------------------------= 1148