1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:14:40 3 4 This program is part of the open-source Quantum ESPRESSO suite 5 for quantum simulation of materials; please cite 6 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); 7 URL http://www.quantum-espresso.org", 8 in publications or presentations arising from this work. More details at 9 http://www.quantum-espresso.org/quote 10 11 Serial version 12 Reading input from relax-el.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 Presently no symmetry can be used with electric field 19 20 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 21 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 22 23 G-vector sticks info 24 -------------------- 25 sticks: dense smooth PW G-vecs: dense smooth PW 26 Sum 2385 793 193 87655 16879 2103 27 28 29 30 bravais-lattice index = 1 31 lattice parameter (alat) = 10.0000 a.u. 32 unit-cell volume = 1000.0000 (a.u.)^3 33 number of atoms/cell = 2 34 number of atomic types = 2 35 number of electrons = 10.00 36 number of Kohn-Sham states= 5 37 kinetic-energy cutoff = 25.0000 Ry 38 charge density cutoff = 300.0000 Ry 39 convergence threshold = 1.0E-08 40 mixing beta = 0.5000 41 number of iterations used = 8 plain mixing 42 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 43 nstep = 50 44 45 46 celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 47 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 48 49 crystal axes: (cart. coord. in units of alat) 50 a(1) = ( 1.000000 0.000000 0.000000 ) 51 a(2) = ( 0.000000 1.000000 0.000000 ) 52 a(3) = ( 0.000000 0.000000 1.000000 ) 53 54 reciprocal axes: (cart. coord. in units 2 pi/alat) 55 b(1) = ( 1.000000 0.000000 0.000000 ) 56 b(2) = ( 0.000000 1.000000 0.000000 ) 57 b(3) = ( 0.000000 0.000000 1.000000 ) 58 59 60 PseudoPot. # 1 for O read from file: 61 /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF 62 MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 63 Pseudo is Ultrasoft, Zval = 6.0 64 Generated by new atomic code, or converted to UPF format 65 Using radial grid of 1269 points, 4 beta functions with: 66 l(1) = 0 67 l(2) = 0 68 l(3) = 1 69 l(4) = 1 70 Q(r) pseudized with 0 coefficients 71 72 73 PseudoPot. # 2 for C read from file: 74 /home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF 75 MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 76 Pseudo is Ultrasoft, Zval = 4.0 77 Generated by new atomic code, or converted to UPF format 78 Using radial grid of 1425 points, 4 beta functions with: 79 l(1) = 0 80 l(2) = 0 81 l(3) = 1 82 l(4) = 1 83 Q(r) pseudized with 0 coefficients 84 85 86 atomic species valence mass pseudopotential 87 O 6.00 15.99940 O ( 1.00) 88 C 4.00 12.01070 C ( 1.00) 89 90 No symmetry found 91 92 93 94 Cartesian axes 95 96 site n. atom positions (alat units) 97 1 O tau( 1) = ( 0.0000000 0.0000000 -0.1100000 ) 98 2 C tau( 2) = ( 0.0000000 0.0000000 0.1100000 ) 99 100 number of k points= 1 101 cart. coord. in units 2pi/alat 102 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 103 104 Dense grid: 87655 G-vectors FFT dimensions: ( 60, 60, 60) 105 106 Smooth grid: 16879 G-vectors FFT dimensions: ( 32, 32, 32) 107 108 Estimated max dynamical RAM per process > 118.89 MB 109 110 Adding external electric field 111 E field amplitude [Ha a.u.]: 1.0000E-03 112 Potential amp. 0.0180 Ry 113 Total length 9.0000 bohr 114 115 116 Initial potential from superposition of free atoms 117 118 starting charge 9.99996, renormalised to 10.00000 119 Starting wfc are 8 randomized atomic wfcs 120 121 total cpu time spent up to now is 1.5 secs 122 123 per-process dynamical memory: 35.8 Mb 124 125 Self-consistent Calculation 126 127 iteration # 1 ecut= 25.00 Ry beta= 0.50 128 Davidson diagonalization with overlap 129 ethr = 1.00E-02, avg # of iterations = 3.0 130 131 total cpu time spent up to now is 2.0 secs 132 133 total energy = -43.05880401 Ry 134 Harris-Foulkes estimate = -43.17209775 Ry 135 estimated scf accuracy < 0.20682944 Ry 136 137 iteration # 2 ecut= 25.00 Ry beta= 0.50 138 Davidson diagonalization with overlap 139 ethr = 2.07E-03, avg # of iterations = 4.0 140 141 negative rho (up, down): 2.589E-04 0.000E+00 142 143 total cpu time spent up to now is 2.4 secs 144 145 total energy = -43.08760496 Ry 146 Harris-Foulkes estimate = -43.16506846 Ry 147 estimated scf accuracy < 0.20572372 Ry 148 149 iteration # 3 ecut= 25.00 Ry beta= 0.50 150 Davidson diagonalization with overlap 151 ethr = 2.06E-03, avg # of iterations = 2.0 152 153 negative rho (up, down): 1.063E-05 0.000E+00 154 155 total cpu time spent up to now is 2.8 secs 156 157 total energy = -43.11976114 Ry 158 Harris-Foulkes estimate = -43.12236322 Ry 159 estimated scf accuracy < 0.00594316 Ry 160 161 iteration # 4 ecut= 25.00 Ry beta= 0.50 162 Davidson diagonalization with overlap 163 ethr = 5.94E-05, avg # of iterations = 3.0 164 165 negative rho (up, down): 4.558E-06 0.000E+00 166 167 total cpu time spent up to now is 3.3 secs 168 169 total energy = -43.12352614 Ry 170 Harris-Foulkes estimate = -43.12406769 Ry 171 estimated scf accuracy < 0.00308951 Ry 172 173 iteration # 5 ecut= 25.00 Ry beta= 0.50 174 Davidson diagonalization with overlap 175 ethr = 3.09E-05, avg # of iterations = 1.0 176 177 total cpu time spent up to now is 3.8 secs 178 179 total energy = -43.12242224 Ry 180 Harris-Foulkes estimate = -43.12359281 Ry 181 estimated scf accuracy < 0.00209224 Ry 182 183 iteration # 6 ecut= 25.00 Ry beta= 0.50 184 Davidson diagonalization with overlap 185 ethr = 2.09E-05, avg # of iterations = 2.0 186 187 total cpu time spent up to now is 4.2 secs 188 189 total energy = -43.12296464 Ry 190 Harris-Foulkes estimate = -43.12317487 Ry 191 estimated scf accuracy < 0.00070633 Ry 192 193 iteration # 7 ecut= 25.00 Ry beta= 0.50 194 Davidson diagonalization with overlap 195 ethr = 7.06E-06, avg # of iterations = 2.0 196 197 negative rho (up, down): 1.085E-08 0.000E+00 198 199 total cpu time spent up to now is 4.7 secs 200 201 total energy = -43.12297547 Ry 202 Harris-Foulkes estimate = -43.12302115 Ry 203 estimated scf accuracy < 0.00016452 Ry 204 205 iteration # 8 ecut= 25.00 Ry beta= 0.50 206 Davidson diagonalization with overlap 207 ethr = 1.65E-06, avg # of iterations = 3.0 208 209 total cpu time spent up to now is 5.1 secs 210 211 total energy = -43.12301712 Ry 212 Harris-Foulkes estimate = -43.12301807 Ry 213 estimated scf accuracy < 0.00000300 Ry 214 215 iteration # 9 ecut= 25.00 Ry beta= 0.50 216 Davidson diagonalization with overlap 217 ethr = 3.00E-08, avg # of iterations = 2.0 218 219 total cpu time spent up to now is 5.6 secs 220 221 total energy = -43.12301761 Ry 222 Harris-Foulkes estimate = -43.12301786 Ry 223 estimated scf accuracy < 0.00000091 Ry 224 225 iteration # 10 ecut= 25.00 Ry beta= 0.50 226 Davidson diagonalization with overlap 227 ethr = 9.15E-09, avg # of iterations = 3.0 228 229 total cpu time spent up to now is 6.0 secs 230 231 total energy = -43.12301773 Ry 232 Harris-Foulkes estimate = -43.12301775 Ry 233 estimated scf accuracy < 0.00000011 Ry 234 235 iteration # 11 ecut= 25.00 Ry beta= 0.50 236 Davidson diagonalization with overlap 237 ethr = 1.08E-09, avg # of iterations = 4.0 238 239 total cpu time spent up to now is 6.5 secs 240 241 total energy = -43.12301774 Ry 242 Harris-Foulkes estimate = -43.12301780 Ry 243 estimated scf accuracy < 0.00000043 Ry 244 245 iteration # 12 ecut= 25.00 Ry beta= 0.50 246 Davidson diagonalization with overlap 247 ethr = 1.08E-09, avg # of iterations = 1.0 248 249 total cpu time spent up to now is 6.9 secs 250 251 total energy = -43.12301773 Ry 252 Harris-Foulkes estimate = -43.12301775 Ry 253 estimated scf accuracy < 0.00000024 Ry 254 255 iteration # 13 ecut= 25.00 Ry beta= 0.50 256 Davidson diagonalization with overlap 257 ethr = 1.08E-09, avg # of iterations = 1.0 258 259 total cpu time spent up to now is 7.4 secs 260 261 total energy = -43.12301771 Ry 262 Harris-Foulkes estimate = -43.12301773 Ry 263 estimated scf accuracy < 0.00000018 Ry 264 265 iteration # 14 ecut= 25.00 Ry beta= 0.50 266 Davidson diagonalization with overlap 267 ethr = 1.08E-09, avg # of iterations = 1.0 268 269 total cpu time spent up to now is 7.8 secs 270 271 total energy = -43.12301768 Ry 272 Harris-Foulkes estimate = -43.12301772 Ry 273 estimated scf accuracy < 0.00000011 Ry 274 275 iteration # 15 ecut= 25.00 Ry beta= 0.50 276 Davidson diagonalization with overlap 277 ethr = 1.07E-09, avg # of iterations = 3.0 278 279 total cpu time spent up to now is 8.2 secs 280 281 End of self-consistent calculation 282 283 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): 284 285 -27.8000 -12.8530 -10.5718 -10.5718 -8.0073 286 287 highest occupied level (ev): -8.0073 288 289! total energy = -43.12301771 Ry 290 Harris-Foulkes estimate = -43.12301772 Ry 291 estimated scf accuracy < 7.0E-09 Ry 292 293 The total energy is the sum of the following terms: 294 295 one-electron contribution = -57.17358204 Ry 296 hartree contribution = 29.88182871 Ry 297 xc contribution = -9.81279041 Ry 298 ewald contribution = -6.03287397 Ry 299 electric field correction = 0.01440000 Ry 300 301 convergence has been achieved in 15 iterations 302 303 Forces acting on atoms (cartesian axes, Ry/au): 304 305 atom 1 type 1 force = 0.00000006 -0.00000007 0.11753844 306 atom 2 type 2 force = -0.00000006 0.00000007 -0.11753844 307 308 Total force = 0.166224 Total SCF correction = 0.000195 309 310 BFGS Geometry Optimization 311 312 number of scf cycles = 1 313 number of bfgs steps = 0 314 315 energy new = -43.1230177103 Ry 316 317 new trust radius = 0.1175384425 bohr 318 new conv_thr = 0.0000000100 Ry 319 320 321ATOMIC_POSITIONS (bohr) 322O 0.000000063 -0.000000070 -0.982461558 323C -0.000000063 0.000000070 0.982461558 324 325 326 327 Writing output data file pwscf.save 328 NEW-OLD atomic charge density approx. for the potential 329 330 Adding external electric field 331 E field amplitude [Ha a.u.]: 1.0000E-03 332 Potential amp. 0.0180 Ry 333 Total length 9.0000 bohr 334 335 336 total cpu time spent up to now is 8.9 secs 337 338 per-process dynamical memory: 51.6 Mb 339 340 Self-consistent Calculation 341 342 iteration # 1 ecut= 25.00 Ry beta= 0.50 343 Davidson diagonalization with overlap 344 ethr = 1.00E-06, avg # of iterations = 7.0 345 346 total cpu time spent up to now is 9.4 secs 347 348 total energy = -43.07677514 Ry 349 Harris-Foulkes estimate = -43.09327416 Ry 350 estimated scf accuracy < 0.02933153 Ry 351 352 iteration # 2 ecut= 25.00 Ry beta= 0.50 353 Davidson diagonalization with overlap 354 ethr = 2.93E-04, avg # of iterations = 2.0 355 356 total cpu time spent up to now is 9.9 secs 357 358 total energy = -43.08043707 Ry 359 Harris-Foulkes estimate = -43.08087293 Ry 360 estimated scf accuracy < 0.00117402 Ry 361 362 iteration # 3 ecut= 25.00 Ry beta= 0.50 363 Davidson diagonalization with overlap 364 ethr = 1.17E-05, avg # of iterations = 3.0 365 366 total cpu time spent up to now is 10.4 secs 367 368 total energy = -43.08060035 Ry 369 Harris-Foulkes estimate = -43.08081405 Ry 370 estimated scf accuracy < 0.00060094 Ry 371 372 iteration # 4 ecut= 25.00 Ry beta= 0.50 373 Davidson diagonalization with overlap 374 ethr = 6.01E-06, avg # of iterations = 2.0 375 376 total cpu time spent up to now is 10.8 secs 377 378 total energy = -43.08066536 Ry 379 Harris-Foulkes estimate = -43.08067685 Ry 380 estimated scf accuracy < 0.00005978 Ry 381 382 iteration # 5 ecut= 25.00 Ry beta= 0.50 383 Davidson diagonalization with overlap 384 ethr = 5.98E-07, avg # of iterations = 3.0 385 386 total cpu time spent up to now is 11.3 secs 387 388 total energy = -43.08065886 Ry 389 Harris-Foulkes estimate = -43.08069780 Ry 390 estimated scf accuracy < 0.00008943 Ry 391 392 iteration # 6 ecut= 25.00 Ry beta= 0.50 393 Davidson diagonalization with overlap 394 ethr = 5.98E-07, avg # of iterations = 3.0 395 396 total cpu time spent up to now is 11.8 secs 397 398 total energy = -43.08067565 Ry 399 Harris-Foulkes estimate = -43.08067568 Ry 400 estimated scf accuracy < 0.00000050 Ry 401 402 iteration # 7 ecut= 25.00 Ry beta= 0.50 403 Davidson diagonalization with overlap 404 ethr = 5.04E-09, avg # of iterations = 2.0 405 406 total cpu time spent up to now is 12.2 secs 407 408 total energy = -43.08067584 Ry 409 Harris-Foulkes estimate = -43.08067585 Ry 410 estimated scf accuracy < 0.00000010 Ry 411 412 iteration # 8 ecut= 25.00 Ry beta= 0.50 413 Davidson diagonalization with overlap 414 ethr = 9.78E-10, avg # of iterations = 2.0 415 416 total cpu time spent up to now is 12.7 secs 417 418 total energy = -43.08067584 Ry 419 Harris-Foulkes estimate = -43.08067584 Ry 420 estimated scf accuracy < 0.00000003 Ry 421 422 iteration # 9 ecut= 25.00 Ry beta= 0.50 423 Davidson diagonalization with overlap 424 ethr = 2.72E-10, avg # of iterations = 2.0 425 426 total cpu time spent up to now is 13.1 secs 427 428 End of self-consistent calculation 429 430 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): 431 432 -29.7633 -12.8684 -11.7911 -11.7911 -7.7260 433 434 highest occupied level (ev): -7.7260 435 436! total energy = -43.08067584 Ry 437 Harris-Foulkes estimate = -43.08067584 Ry 438 estimated scf accuracy < 1.3E-09 Ry 439 440 The total energy is the sum of the following terms: 441 442 one-electron contribution = -61.30746481 Ry 443 hartree contribution = 31.81086010 Ry 444 xc contribution = -10.06403890 Ry 445 ewald contribution = -3.53396208 Ry 446 electric field correction = 0.01392985 Ry 447 448 convergence has been achieved in 9 iterations 449 450 Forces acting on atoms (cartesian axes, Ry/au): 451 452 atom 1 type 1 force = 0.00000004 -0.00000004 -0.57554674 453 atom 2 type 2 force = -0.00000004 0.00000004 0.57554674 454 455 Total force = 0.813946 Total SCF correction = 0.000123 456 457 number of scf cycles = 2 458 number of bfgs steps = 1 459 460 energy old = -43.1230177103 Ry 461 energy new = -43.0806758410 Ry 462 463 CASE: energy _new > energy _old 464 465 new trust radius = 0.0232066672 bohr 466 new conv_thr = 0.0000000100 Ry 467 468 469ATOMIC_POSITIONS (bohr) 470O 0.000000012 -0.000000014 -1.076793333 471C -0.000000012 0.000000014 1.076793333 472 473 474 475 Writing output data file pwscf.save 476 NEW-OLD atomic charge density approx. for the potential 477 478 Adding external electric field 479 E field amplitude [Ha a.u.]: 1.0000E-03 480 Potential amp. 0.0180 Ry 481 Total length 9.0000 bohr 482 483 484 total cpu time spent up to now is 13.8 secs 485 486 per-process dynamical memory: 51.7 Mb 487 488 Self-consistent Calculation 489 490 iteration # 1 ecut= 25.00 Ry beta= 0.50 491 Davidson diagonalization with overlap 492 ethr = 1.00E-06, avg # of iterations = 8.0 493 494 total cpu time spent up to now is 14.3 secs 495 496 total energy = -43.12350353 Ry 497 Harris-Foulkes estimate = -43.13471658 Ry 498 estimated scf accuracy < 0.01996795 Ry 499 500 iteration # 2 ecut= 25.00 Ry beta= 0.50 501 Davidson diagonalization with overlap 502 ethr = 2.00E-04, avg # of iterations = 2.0 503 504 total cpu time spent up to now is 14.7 secs 505 506 total energy = -43.12620086 Ry 507 Harris-Foulkes estimate = -43.12646599 Ry 508 estimated scf accuracy < 0.00083041 Ry 509 510 iteration # 3 ecut= 25.00 Ry beta= 0.50 511 Davidson diagonalization with overlap 512 ethr = 8.30E-06, avg # of iterations = 3.0 513 514 total cpu time spent up to now is 15.2 secs 515 516 total energy = -43.12627892 Ry 517 Harris-Foulkes estimate = -43.12648916 Ry 518 estimated scf accuracy < 0.00069209 Ry 519 520 iteration # 4 ecut= 25.00 Ry beta= 0.50 521 Davidson diagonalization with overlap 522 ethr = 6.92E-06, avg # of iterations = 2.0 523 524 total cpu time spent up to now is 15.6 secs 525 526 total energy = -43.12631976 Ry 527 Harris-Foulkes estimate = -43.12634949 Ry 528 estimated scf accuracy < 0.00007920 Ry 529 530 iteration # 5 ecut= 25.00 Ry beta= 0.50 531 Davidson diagonalization with overlap 532 ethr = 7.92E-07, avg # of iterations = 3.0 533 534 total cpu time spent up to now is 16.0 secs 535 536 total energy = -43.12634298 Ry 537 Harris-Foulkes estimate = -43.12639473 Ry 538 estimated scf accuracy < 0.00020473 Ry 539 540 iteration # 6 ecut= 25.00 Ry beta= 0.50 541 Davidson diagonalization with overlap 542 ethr = 7.92E-07, avg # of iterations = 2.0 543 544 total cpu time spent up to now is 16.5 secs 545 546 total energy = -43.12634159 Ry 547 Harris-Foulkes estimate = -43.12635549 Ry 548 estimated scf accuracy < 0.00003311 Ry 549 550 iteration # 7 ecut= 25.00 Ry beta= 0.50 551 Davidson diagonalization with overlap 552 ethr = 3.31E-07, avg # of iterations = 3.0 553 554 total cpu time spent up to now is 16.9 secs 555 556 total energy = -43.12635022 Ry 557 Harris-Foulkes estimate = -43.12635064 Ry 558 estimated scf accuracy < 0.00000180 Ry 559 560 iteration # 8 ecut= 25.00 Ry beta= 0.50 561 Davidson diagonalization with overlap 562 ethr = 1.80E-08, avg # of iterations = 2.0 563 564 total cpu time spent up to now is 17.4 secs 565 566 total energy = -43.12635015 Ry 567 Harris-Foulkes estimate = -43.12635032 Ry 568 estimated scf accuracy < 0.00000062 Ry 569 570 iteration # 9 ecut= 25.00 Ry beta= 0.50 571 Davidson diagonalization with overlap 572 ethr = 6.22E-09, avg # of iterations = 3.0 573 574 total cpu time spent up to now is 17.8 secs 575 576 total energy = -43.12635025 Ry 577 Harris-Foulkes estimate = -43.12635026 Ry 578 estimated scf accuracy < 0.00000002 Ry 579 580 iteration # 10 ecut= 25.00 Ry beta= 0.50 581 Davidson diagonalization with overlap 582 ethr = 1.87E-10, avg # of iterations = 3.0 583 584 total cpu time spent up to now is 18.2 secs 585 586 End of self-consistent calculation 587 588 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): 589 590 -28.1761 -12.8496 -10.7935 -10.7935 -7.9565 591 592 highest occupied level (ev): -7.9565 593 594! total energy = -43.12635026 Ry 595 Harris-Foulkes estimate = -43.12635026 Ry 596 estimated scf accuracy < 1.6E-09 Ry 597 598 The total energy is the sum of the following terms: 599 600 one-electron contribution = -57.93151161 Ry 601 hartree contribution = 30.23439301 Ry 602 xc contribution = -9.85766028 Ry 603 ewald contribution = -5.58587854 Ry 604 electric field correction = 0.01430717 Ry 605 606 convergence has been achieved in 10 iterations 607 608 Forces acting on atoms (cartesian axes, Ry/au): 609 610 atom 1 type 1 force = -0.00000000 0.00000000 0.02344701 611 atom 2 type 2 force = 0.00000000 -0.00000000 -0.02344701 612 613 Total force = 0.033159 Total SCF correction = 0.000068 614 615 number of scf cycles = 3 616 number of bfgs steps = 1 617 618 energy old = -43.1230177103 Ry 619 energy new = -43.1263502600 Ry 620 621 CASE: energy _new < energy _old 622 623 new trust radius = 0.0057829600 bohr 624 new conv_thr = 0.0000000023 Ry 625 626 627ATOMIC_POSITIONS (bohr) 628O -0.000000001 0.000000001 -1.071010373 629C 0.000000001 -0.000000001 1.071010373 630 631 632 633 Writing output data file pwscf.save 634 NEW-OLD atomic charge density approx. for the potential 635 636 Adding external electric field 637 E field amplitude [Ha a.u.]: 1.0000E-03 638 Potential amp. 0.0180 Ry 639 Total length 9.0000 bohr 640 641 642 total cpu time spent up to now is 18.9 secs 643 644 per-process dynamical memory: 51.7 Mb 645 646 Self-consistent Calculation 647 648 iteration # 1 ecut= 25.00 Ry beta= 0.50 649 Davidson diagonalization with overlap 650 ethr = 1.00E-06, avg # of iterations = 3.0 651 652 total cpu time spent up to now is 19.4 secs 653 654 total energy = -43.12646412 Ry 655 Harris-Foulkes estimate = -43.12649566 Ry 656 estimated scf accuracy < 0.00005710 Ry 657 658 iteration # 2 ecut= 25.00 Ry beta= 0.50 659 Davidson diagonalization with overlap 660 ethr = 5.71E-07, avg # of iterations = 2.0 661 662 total cpu time spent up to now is 19.8 secs 663 664 total energy = -43.12647078 Ry 665 Harris-Foulkes estimate = -43.12647336 Ry 666 estimated scf accuracy < 0.00000423 Ry 667 668 iteration # 3 ecut= 25.00 Ry beta= 0.50 669 Davidson diagonalization with overlap 670 ethr = 4.23E-08, avg # of iterations = 2.0 671 672 total cpu time spent up to now is 20.3 secs 673 674 total energy = -43.12647134 Ry 675 Harris-Foulkes estimate = -43.12647163 Ry 676 estimated scf accuracy < 0.00000081 Ry 677 678 iteration # 4 ecut= 25.00 Ry beta= 0.50 679 Davidson diagonalization with overlap 680 ethr = 8.12E-09, avg # of iterations = 2.0 681 682 total cpu time spent up to now is 20.8 secs 683 684 total energy = -43.12647144 Ry 685 Harris-Foulkes estimate = -43.12647147 Ry 686 estimated scf accuracy < 0.00000010 Ry 687 688 iteration # 5 ecut= 25.00 Ry beta= 0.50 689 Davidson diagonalization with overlap 690 ethr = 1.03E-09, avg # of iterations = 2.0 691 692 total cpu time spent up to now is 21.3 secs 693 694 total energy = -43.12647144 Ry 695 Harris-Foulkes estimate = -43.12647149 Ry 696 estimated scf accuracy < 0.00000012 Ry 697 698 iteration # 6 ecut= 25.00 Ry beta= 0.50 699 Davidson diagonalization with overlap 700 ethr = 1.03E-09, avg # of iterations = 2.0 701 702 total cpu time spent up to now is 21.7 secs 703 704 End of self-consistent calculation 705 706 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): 707 708 -28.2708 -12.8491 -10.8500 -10.8500 -7.9437 709 710 highest occupied level (ev): -7.9437 711 712! total energy = -43.12647146 Ry 713 Harris-Foulkes estimate = -43.12647146 Ry 714 estimated scf accuracy < 8.0E-10 Ry 715 716 The total energy is the sum of the following terms: 717 718 one-electron contribution = -58.12453872 Ry 719 hartree contribution = 30.32417392 Ry 720 xc contribution = -9.86916882 Ry 721 ewald contribution = -5.47122188 Ry 722 electric field correction = 0.01428404 Ry 723 724 convergence has been achieved in 6 iterations 725 726 Forces acting on atoms (cartesian axes, Ry/au): 727 728 atom 1 type 1 force = -0.00000000 0.00000000 -0.00265915 729 atom 2 type 2 force = 0.00000000 -0.00000000 0.00265915 730 731 Total force = 0.003761 Total SCF correction = 0.000032 732 733 number of scf cycles = 4 734 number of bfgs steps = 2 735 736 energy old = -43.1263502600 Ry 737 energy new = -43.1264714603 Ry 738 739 CASE: energy _new < energy _old 740 741 new trust radius = 0.0005890469 bohr 742 new conv_thr = 0.0000000001 Ry 743 744 745ATOMIC_POSITIONS (bohr) 746O 0.000000001 -0.000000001 -1.071599420 747C -0.000000001 0.000000001 1.071599420 748 749 750 751 Writing output data file pwscf.save 752 NEW-OLD atomic charge density approx. for the potential 753 754 Adding external electric field 755 E field amplitude [Ha a.u.]: 1.0000E-03 756 Potential amp. 0.0180 Ry 757 Total length 9.0000 bohr 758 759 760 total cpu time spent up to now is 22.4 secs 761 762 per-process dynamical memory: 54.3 Mb 763 764 Self-consistent Calculation 765 766 iteration # 1 ecut= 25.00 Ry beta= 0.50 767 Davidson diagonalization with overlap 768 ethr = 1.00E-06, avg # of iterations = 2.0 769 770 Threshold (ethr) on eigenvalues was too large: 771 Diagonalizing with lowered threshold 772 773 Davidson diagonalization with overlap 774 ethr = 6.09E-09, avg # of iterations = 1.0 775 776 total cpu time spent up to now is 23.1 secs 777 778 total energy = -43.12647347 Ry 779 Harris-Foulkes estimate = -43.12647383 Ry 780 estimated scf accuracy < 0.00000065 Ry 781 782 iteration # 2 ecut= 25.00 Ry beta= 0.50 783 Davidson diagonalization with overlap 784 ethr = 6.49E-09, avg # of iterations = 2.0 785 786 total cpu time spent up to now is 23.5 secs 787 788 total energy = -43.12647355 Ry 789 Harris-Foulkes estimate = -43.12647356 Ry 790 estimated scf accuracy < 0.00000003 Ry 791 792 iteration # 3 ecut= 25.00 Ry beta= 0.50 793 Davidson diagonalization with overlap 794 ethr = 3.30E-10, avg # of iterations = 3.0 795 796 total cpu time spent up to now is 24.0 secs 797 798 total energy = -43.12647355 Ry 799 Harris-Foulkes estimate = -43.12647356 Ry 800 estimated scf accuracy < 0.00000002 Ry 801 802 iteration # 4 ecut= 25.00 Ry beta= 0.50 803 Davidson diagonalization with overlap 804 ethr = 1.69E-10, avg # of iterations = 2.0 805 806 total cpu time spent up to now is 24.4 secs 807 808 total energy = -43.12647356 Ry 809 Harris-Foulkes estimate = -43.12647356 Ry 810 estimated scf accuracy < 1.5E-09 Ry 811 812 iteration # 5 ecut= 25.00 Ry beta= 0.50 813 Davidson diagonalization with overlap 814 ethr = 1.45E-11, avg # of iterations = 3.0 815 816 total cpu time spent up to now is 24.9 secs 817 818 total energy = -43.12647356 Ry 819 Harris-Foulkes estimate = -43.12647356 Ry 820 estimated scf accuracy < 1.2E-09 Ry 821 822 iteration # 6 ecut= 25.00 Ry beta= 0.50 823 Davidson diagonalization with overlap 824 ethr = 1.23E-11, avg # of iterations = 1.0 825 826 total cpu time spent up to now is 25.3 secs 827 828 total energy = -43.12647356 Ry 829 Harris-Foulkes estimate = -43.12647356 Ry 830 estimated scf accuracy < 3.4E-10 Ry 831 832 iteration # 7 ecut= 25.00 Ry beta= 0.50 833 Davidson diagonalization with overlap 834 ethr = 3.44E-12, avg # of iterations = 3.0 835 836 total cpu time spent up to now is 25.8 secs 837 838 total energy = -43.12647356 Ry 839 Harris-Foulkes estimate = -43.12647356 Ry 840 estimated scf accuracy < 2.0E-10 Ry 841 842 iteration # 8 ecut= 25.00 Ry beta= 0.50 843 Davidson diagonalization with overlap 844 ethr = 1.96E-12, avg # of iterations = 1.0 845 846 total cpu time spent up to now is 26.2 secs 847 848 End of self-consistent calculation 849 850 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): 851 852 -28.2611 -12.8491 -10.8442 -10.8442 -7.9450 853 854 highest occupied level (ev): -7.9450 855 856! total energy = -43.12647356 Ry 857 Harris-Foulkes estimate = -43.12647356 Ry 858 estimated scf accuracy < 7.0E-11 Ry 859 860 The total energy is the sum of the following terms: 861 862 one-electron contribution = -58.10474695 Ry 863 hartree contribution = 30.31492284 Ry 864 xc contribution = -9.86797398 Ry 865 ewald contribution = -5.48296186 Ry 866 electric field correction = 0.01428640 Ry 867 868 convergence has been achieved in 8 iterations 869 870 Forces acting on atoms (cartesian axes, Ry/au): 871 872 atom 1 type 1 force = 0.00000000 -0.00000000 0.00005899 873 atom 2 type 2 force = -0.00000000 0.00000000 -0.00005899 874 875 Total force = 0.000083 Total SCF correction = 0.000019 876 SCF correction compared to forces is large: reduce conv_thr to get better values 877 878 bfgs converged in 5 scf cycles and 3 bfgs steps 879 (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) 880 881 End of BFGS Geometry Optimization 882 883 Final energy = -43.1264735566 Ry 884Begin final coordinates 885 886ATOMIC_POSITIONS (bohr) 887O 0.000000001 -0.000000001 -1.071599420 888C -0.000000001 0.000000001 1.071599420 889End final coordinates 890 891 892 893 Writing output data file pwscf.save 894 895 init_run : 1.36s CPU 1.41s WALL ( 1 calls) 896 electrons : 18.38s CPU 22.01s WALL ( 5 calls) 897 update_pot : 0.72s CPU 0.73s WALL ( 4 calls) 898 forces : 1.28s CPU 1.48s WALL ( 5 calls) 899 900 Called by init_run: 901 wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) 902 potinit : 0.12s CPU 0.12s WALL ( 1 calls) 903 904 Called by electrons: 905 c_bands : 1.21s CPU 1.22s WALL ( 49 calls) 906 sum_band : 8.80s CPU 10.80s WALL ( 49 calls) 907 v_of_rho : 2.05s CPU 2.08s WALL ( 53 calls) 908 newd : 5.38s CPU 7.10s WALL ( 53 calls) 909 mix_rho : 0.94s CPU 0.96s WALL ( 49 calls) 910 911 Called by c_bands: 912 init_us_2 : 0.10s CPU 0.09s WALL ( 99 calls) 913 cegterg : 1.11s CPU 1.13s WALL ( 49 calls) 914 915 Called by sum_band: 916 sum_band:bec : 0.00s CPU 0.00s WALL ( 49 calls) 917 addusdens : 7.28s CPU 9.24s WALL ( 49 calls) 918 919 Called by *egterg: 920 h_psi : 0.92s CPU 0.93s WALL ( 173 calls) 921 s_psi : 0.03s CPU 0.05s WALL ( 173 calls) 922 g_psi : 0.02s CPU 0.01s WALL ( 123 calls) 923 cdiaghg : 0.00s CPU 0.01s WALL ( 167 calls) 924 925 Called by h_psi: 926 h_psi:pot : 0.92s CPU 0.92s WALL ( 173 calls) 927 h_psi:calbec : 0.05s CPU 0.06s WALL ( 173 calls) 928 vloc_psi : 0.80s CPU 0.81s WALL ( 173 calls) 929 add_vuspsi : 0.07s CPU 0.05s WALL ( 173 calls) 930 931 General routines 932 calbec : 0.08s CPU 0.09s WALL ( 242 calls) 933 fft : 3.34s CPU 3.42s WALL ( 475 calls) 934 ffts : 0.09s CPU 0.07s WALL ( 102 calls) 935 fftw : 0.67s CPU 0.65s WALL ( 1693 calls) 936 interpolate : 0.95s CPU 0.95s WALL ( 102 calls) 937 938 939 PWSCF : 22.53s CPU 26.60s WALL 940 941 942 This run was terminated on: 10:15: 6 12Jul2017 943 944=------------------------------------------------------------------------------= 945 JOB DONE. 946=------------------------------------------------------------------------------= 947