1 2 Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:37:16 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 Parallel version (MPI), running on 4 processors 12 R & G space division: proc/nbgrp/npool/nimage = 4 13 Waiting for input... 14 Reading input from standard input 15 16 Current dimensions of program PWSCF are: 17 Max number of different atomic species (ntypx) = 10 18 Max number of k-points (npk) = 40000 19 Max angular momentum in pseudopotentials (lmaxx) = 3 20 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 21 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 22 23 gamma-point specific algorithms are used 24 25 Subspace diagonalization in iterative solution of the eigenvalue problem: 26 a serial algorithm will be used 27 28 29 Parallelization info 30 -------------------- 31 sticks: dense smooth PW G-vecs: dense smooth PW 32 Min 411 274 68 12632 6898 848 33 Max 414 276 70 12638 6904 854 34 Sum 1649 1101 277 50541 27609 3407 35 36 37 38 bravais-lattice index = 0 39 lattice parameter (alat) = 12.0000 a.u. 40 unit-cell volume = 1728.0000 (a.u.)^3 41 number of atoms/cell = 2 42 number of atomic types = 2 43 number of electrons = 10.00 44 number of Kohn-Sham states= 5 45 kinetic-energy cutoff = 24.0000 Ry 46 charge density cutoff = 144.0000 Ry 47 convergence threshold = 1.0E-07 48 mixing beta = 0.7000 49 number of iterations used = 8 plain mixing 50 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 51 nstep = 50 52 53 54 celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 55 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 56 57 crystal axes: (cart. coord. in units of alat) 58 a(1) = ( 1.000000 0.000000 0.000000 ) 59 a(2) = ( 0.000000 1.000000 0.000000 ) 60 a(3) = ( 0.000000 0.000000 1.000000 ) 61 62 reciprocal axes: (cart. coord. in units 2 pi/alat) 63 b(1) = ( 1.000000 0.000000 0.000000 ) 64 b(2) = ( 0.000000 1.000000 0.000000 ) 65 b(3) = ( 0.000000 0.000000 1.000000 ) 66 67 68 PseudoPot. # 1 for O read from file: 69 /home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF 70 MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 71 Pseudo is Ultrasoft, Zval = 6.0 72 Generated by new atomic code, or converted to UPF format 73 Using radial grid of 1269 points, 4 beta functions with: 74 l(1) = 0 75 l(2) = 0 76 l(3) = 1 77 l(4) = 1 78 Q(r) pseudized with 0 coefficients 79 80 81 PseudoPot. # 2 for C read from file: 82 /home/pietro/espresso-svn/pseudo/C.pz-rrkjus.UPF 83 MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 84 Pseudo is Ultrasoft, Zval = 4.0 85 Generated by new atomic code, or converted to UPF format 86 Using radial grid of 1425 points, 4 beta functions with: 87 l(1) = 0 88 l(2) = 0 89 l(3) = 1 90 l(4) = 1 91 Q(r) pseudized with 0 coefficients 92 93 94 atomic species valence mass pseudopotential 95 O 6.00 1.00000 O ( 1.00) 96 C 4.00 1.00000 C ( 1.00) 97 98 8 Sym. Ops. (no inversion) found 99 100 101 102 Cartesian axes 103 104 site n. atom positions (alat units) 105 1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 ) 106 2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 ) 107 108 number of k points= 1 109 cart. coord. in units 2pi/alat 110 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 111 112 Dense grid: 25271 G-vectors FFT dimensions: ( 45, 45, 45) 113 114 Smooth grid: 13805 G-vectors FFT dimensions: ( 40, 40, 40) 115 116 Estimated max dynamical RAM per process > 4.68Mb 117 118 Estimated total allocated dynamical RAM > 18.72Mb 119 120 Initial potential from superposition of free atoms 121 Check: negative starting charge= -0.003742 122 123 starting charge 9.99996, renormalised to 10.00000 124 125 negative rho (up, down): 3.742E-03 0.000E+00 126 Starting wfc are 8 randomized atomic wfcs 127 128 total cpu time spent up to now is 0.7 secs 129 130 per-process dynamical memory: 13.0 Mb 131 132 Self-consistent Calculation 133 134 iteration # 1 ecut= 24.00 Ry beta=0.70 135 Davidson diagonalization with overlap 136 ethr = 1.00E-02, avg # of iterations = 2.0 137 138 negative rho (up, down): 5.457E-03 0.000E+00 139 140 total cpu time spent up to now is 0.7 secs 141 142 total energy = -43.00569160 Ry 143 Harris-Foulkes estimate = -43.13933545 Ry 144 estimated scf accuracy < 0.20128604 Ry 145 146 iteration # 2 ecut= 24.00 Ry beta=0.70 147 Davidson diagonalization with overlap 148 ethr = 2.01E-03, avg # of iterations = 4.0 149 150 negative rho (up, down): 1.126E-02 0.000E+00 151 152 total cpu time spent up to now is 0.9 secs 153 154 total energy = -42.97205789 Ry 155 Harris-Foulkes estimate = -43.22172221 Ry 156 estimated scf accuracy < 0.69708829 Ry 157 158 iteration # 3 ecut= 24.00 Ry beta=0.70 159 Davidson diagonalization with overlap 160 ethr = 2.01E-03, avg # of iterations = 3.0 161 162 negative rho (up, down): 4.948E-03 0.000E+00 163 164 total cpu time spent up to now is 0.9 secs 165 166 total energy = -43.09499626 Ry 167 Harris-Foulkes estimate = -43.09748352 Ry 168 estimated scf accuracy < 0.00766219 Ry 169 170 iteration # 4 ecut= 24.00 Ry beta=0.70 171 Davidson diagonalization with overlap 172 ethr = 7.66E-05, avg # of iterations = 2.0 173 174 negative rho (up, down): 4.578E-03 0.000E+00 175 176 total cpu time spent up to now is 1.0 secs 177 178 total energy = -43.09571145 Ry 179 Harris-Foulkes estimate = -43.09617646 Ry 180 estimated scf accuracy < 0.00118649 Ry 181 182 iteration # 5 ecut= 24.00 Ry beta=0.70 183 Davidson diagonalization with overlap 184 ethr = 1.19E-05, avg # of iterations = 3.0 185 186 negative rho (up, down): 4.609E-03 0.000E+00 187 188 total cpu time spent up to now is 1.0 secs 189 190 total energy = -43.09622678 Ry 191 Harris-Foulkes estimate = -43.09637987 Ry 192 estimated scf accuracy < 0.00054793 Ry 193 194 iteration # 6 ecut= 24.00 Ry beta=0.70 195 Davidson diagonalization with overlap 196 ethr = 5.48E-06, avg # of iterations = 1.0 197 198 negative rho (up, down): 4.621E-03 0.000E+00 199 200 total cpu time spent up to now is 1.1 secs 201 202 total energy = -43.09619450 Ry 203 Harris-Foulkes estimate = -43.09625778 Ry 204 estimated scf accuracy < 0.00019545 Ry 205 206 iteration # 7 ecut= 24.00 Ry beta=0.70 207 Davidson diagonalization with overlap 208 ethr = 1.95E-06, avg # of iterations = 3.0 209 210 negative rho (up, down): 4.627E-03 0.000E+00 211 212 total cpu time spent up to now is 1.1 secs 213 214 total energy = -43.09625486 Ry 215 Harris-Foulkes estimate = -43.09625992 Ry 216 estimated scf accuracy < 0.00001725 Ry 217 218 iteration # 8 ecut= 24.00 Ry beta=0.70 219 Davidson diagonalization with overlap 220 ethr = 1.73E-07, avg # of iterations = 2.0 221 222 negative rho (up, down): 4.628E-03 0.000E+00 223 224 total cpu time spent up to now is 1.2 secs 225 226 total energy = -43.09625734 Ry 227 Harris-Foulkes estimate = -43.09625774 Ry 228 estimated scf accuracy < 0.00000233 Ry 229 230 iteration # 9 ecut= 24.00 Ry beta=0.70 231 Davidson diagonalization with overlap 232 ethr = 2.33E-08, avg # of iterations = 3.0 233 234 negative rho (up, down): 4.628E-03 0.000E+00 235 236 total cpu time spent up to now is 1.2 secs 237 238 total energy = -43.09625759 Ry 239 Harris-Foulkes estimate = -43.09625769 Ry 240 estimated scf accuracy < 0.00000034 Ry 241 242 iteration # 10 ecut= 24.00 Ry beta=0.70 243 Davidson diagonalization with overlap 244 ethr = 3.41E-09, avg # of iterations = 3.0 245 246 negative rho (up, down): 4.628E-03 0.000E+00 247 248 total cpu time spent up to now is 1.3 secs 249 250 total energy = -43.09625764 Ry 251 Harris-Foulkes estimate = -43.09625770 Ry 252 estimated scf accuracy < 0.00000013 Ry 253 254 iteration # 11 ecut= 24.00 Ry beta=0.70 255 Davidson diagonalization with overlap 256 ethr = 1.26E-09, avg # of iterations = 2.0 257 258 negative rho (up, down): 4.627E-03 0.000E+00 259 260 total cpu time spent up to now is 1.3 secs 261 262 End of self-consistent calculation 263 264 k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): 265 266 -27.8982 -13.4019 -10.8551 -10.8551 -8.5036 267 268 highest occupied level (ev): -8.5036 269 270! total energy = -43.09625764 Ry 271 Harris-Foulkes estimate = -43.09625767 Ry 272 estimated scf accuracy < 0.00000004 Ry 273 274 The total energy is the sum of the following terms: 275 276 one-electron contribution = -64.82286139 Ry 277 hartree contribution = 33.55249734 Ry 278 xc contribution = -9.77009386 Ry 279 ewald contribution = -2.05579972 Ry 280 281 convergence has been achieved in 11 iterations 282 283 Forces acting on atoms (Cartesian axes, Ry/au): 284 285 atom 1 type 2 force = -0.21586909 0.00000000 0.00000000 286 atom 2 type 1 force = 0.21586909 0.00000000 0.00000000 287 288 Total force = 0.215869 Total SCF correction = 0.000092 289 290 BFGS Geometry Optimization 291 292 number of scf cycles = 1 293 number of bfgs steps = 0 294 295 energy new = -43.0962576376 Ry 296 297 new trust radius = 0.2158690910 bohr 298 new conv_thr = 0.0000001000 Ry 299 300 301ATOMIC_POSITIONS (bohr) 302C 2.040130909 0.000000000 0.000000000 303O 0.000000000 0.000000000 0.000000000 0 0 0 304 305 306 307 Writing output data file CO.save 308 Check: negative starting charge= -0.003742 309 NEW-OLD atomic charge density approx. for the potential 310 Check: negative starting charge= -0.003805 311 312 negative rho (up, down): 4.684E-03 0.000E+00 313 314 total cpu time spent up to now is 1.5 secs 315 316 per-process dynamical memory: 14.8 Mb 317 318 Self-consistent Calculation 319 320 iteration # 1 ecut= 24.00 Ry beta=0.70 321 Davidson diagonalization with overlap 322 ethr = 1.00E-06, avg # of iterations = 6.0 323 324 negative rho (up, down): 5.192E-03 0.000E+00 325 326 total cpu time spent up to now is 1.6 secs 327 328 total energy = -43.09139545 Ry 329 Harris-Foulkes estimate = -43.10567908 Ry 330 estimated scf accuracy < 0.02449684 Ry 331 332 iteration # 2 ecut= 24.00 Ry beta=0.70 333 Davidson diagonalization with overlap 334 ethr = 2.45E-04, avg # of iterations = 2.0 335 336 negative rho (up, down): 4.955E-03 0.000E+00 337 338 total cpu time spent up to now is 1.6 secs 339 340 total energy = -43.09628192 Ry 341 Harris-Foulkes estimate = -43.09715901 Ry 342 estimated scf accuracy < 0.00175708 Ry 343 344 iteration # 3 ecut= 24.00 Ry beta=0.70 345 Davidson diagonalization with overlap 346 ethr = 1.76E-05, avg # of iterations = 2.0 347 348 negative rho (up, down): 4.888E-03 0.000E+00 349 350 total cpu time spent up to now is 1.7 secs 351 352 total energy = -43.09658665 Ry 353 Harris-Foulkes estimate = -43.09671990 Ry 354 estimated scf accuracy < 0.00023369 Ry 355 356 iteration # 4 ecut= 24.00 Ry beta=0.70 357 Davidson diagonalization with overlap 358 ethr = 2.34E-06, avg # of iterations = 3.0 359 360 negative rho (up, down): 4.845E-03 0.000E+00 361 362 total cpu time spent up to now is 1.7 secs 363 364 total energy = -43.09662054 Ry 365 Harris-Foulkes estimate = -43.09671785 Ry 366 estimated scf accuracy < 0.00022963 Ry 367 368 iteration # 5 ecut= 24.00 Ry beta=0.70 369 Davidson diagonalization with overlap 370 ethr = 2.30E-06, avg # of iterations = 2.0 371 372 negative rho (up, down): 4.859E-03 0.000E+00 373 374 total cpu time spent up to now is 1.8 secs 375 376 total energy = -43.09665960 Ry 377 Harris-Foulkes estimate = -43.09666006 Ry 378 estimated scf accuracy < 0.00000116 Ry 379 380 iteration # 6 ecut= 24.00 Ry beta=0.70 381 Davidson diagonalization with overlap 382 ethr = 1.16E-08, avg # of iterations = 4.0 383 384 negative rho (up, down): 4.857E-03 0.000E+00 385 386 total cpu time spent up to now is 1.8 secs 387 388 total energy = -43.09666294 Ry 389 Harris-Foulkes estimate = -43.09666483 Ry 390 estimated scf accuracy < 0.00000491 Ry 391 392 iteration # 7 ecut= 24.00 Ry beta=0.70 393 Davidson diagonalization with overlap 394 ethr = 1.16E-08, avg # of iterations = 3.0 395 396 negative rho (up, down): 4.856E-03 0.000E+00 397 398 total cpu time spent up to now is 1.9 secs 399 400 total energy = -43.09666358 Ry 401 Harris-Foulkes estimate = -43.09666359 Ry 402 estimated scf accuracy < 0.00000011 Ry 403 404 iteration # 8 ecut= 24.00 Ry beta=0.70 405 Davidson diagonalization with overlap 406 ethr = 1.11E-09, avg # of iterations = 1.0 407 408 negative rho (up, down): 4.856E-03 0.000E+00 409 410 total cpu time spent up to now is 1.9 secs 411 412 total energy = -43.09666356 Ry 413 Harris-Foulkes estimate = -43.09666359 Ry 414 estimated scf accuracy < 0.00000010 Ry 415 416 iteration # 9 ecut= 24.00 Ry beta=0.70 417 Davidson diagonalization with overlap 418 ethr = 1.01E-09, avg # of iterations = 1.0 419 420 negative rho (up, down): 4.856E-03 0.000E+00 421 422 total cpu time spent up to now is 2.0 secs 423 424 End of self-consistent calculation 425 426 k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): 427 428 -29.6438 -13.3825 -11.8961 -11.8961 -8.2540 429 430 highest occupied level (ev): -8.2540 431 432! total energy = -43.09666353 Ry 433 Harris-Foulkes estimate = -43.09666356 Ry 434 estimated scf accuracy < 0.00000004 Ry 435 436 The total energy is the sum of the following terms: 437 438 one-electron contribution = -68.53878253 Ry 439 hartree contribution = 35.29197503 Ry 440 xc contribution = -9.98620676 Ry 441 ewald contribution = 0.13635074 Ry 442 443 convergence has been achieved in 9 iterations 444 445 Forces acting on atoms (Cartesian axes, Ry/au): 446 447 atom 1 type 2 force = 0.27832570 0.00000000 0.00000000 448 atom 2 type 1 force = -0.27832570 0.00000000 0.00000000 449 450 Total force = 0.278326 Total SCF correction = 0.000174 451 452 number of scf cycles = 2 453 number of bfgs steps = 1 454 455 energy old = -43.0962576376 Ry 456 energy new = -43.0966635313 Ry 457 458 CASE: energy _new > energy _old 459 460 new trust radius = 0.1088829449 bohr 461 new conv_thr = 0.0000001000 Ry 462 463 464ATOMIC_POSITIONS (bohr) 465C 2.147117055 0.000000000 0.000000000 466O 0.000000000 0.000000000 0.000000000 0 0 0 467 468 469 470 Writing output data file CO.save 471 Check: negative starting charge= -0.003805 472 NEW-OLD atomic charge density approx. for the potential 473 Check: negative starting charge= -0.003773 474 475 negative rho (up, down): 4.842E-03 0.000E+00 476 477 total cpu time spent up to now is 2.2 secs 478 479 per-process dynamical memory: 14.8 Mb 480 481 Self-consistent Calculation 482 483 iteration # 1 ecut= 24.00 Ry beta=0.70 484 Davidson diagonalization with overlap 485 ethr = 1.00E-06, avg # of iterations = 6.0 486 487 negative rho (up, down): 4.520E-03 0.000E+00 488 489 total cpu time spent up to now is 2.2 secs 490 491 total energy = -43.10821916 Ry 492 Harris-Foulkes estimate = -43.11218673 Ry 493 estimated scf accuracy < 0.00676019 Ry 494 495 iteration # 2 ecut= 24.00 Ry beta=0.70 496 Davidson diagonalization with overlap 497 ethr = 6.76E-05, avg # of iterations = 2.0 498 499 negative rho (up, down): 4.658E-03 0.000E+00 500 501 total cpu time spent up to now is 2.3 secs 502 503 total energy = -43.10959196 Ry 504 Harris-Foulkes estimate = -43.10983997 Ry 505 estimated scf accuracy < 0.00050201 Ry 506 507 iteration # 3 ecut= 24.00 Ry beta=0.70 508 Davidson diagonalization with overlap 509 ethr = 5.02E-06, avg # of iterations = 2.0 510 511 negative rho (up, down): 4.677E-03 0.000E+00 512 513 total cpu time spent up to now is 2.3 secs 514 515 total energy = -43.10966825 Ry 516 Harris-Foulkes estimate = -43.10974309 Ry 517 estimated scf accuracy < 0.00013475 Ry 518 519 iteration # 4 ecut= 24.00 Ry beta=0.70 520 Davidson diagonalization with overlap 521 ethr = 1.35E-06, avg # of iterations = 3.0 522 523 negative rho (up, down): 4.718E-03 0.000E+00 524 525 total cpu time spent up to now is 2.4 secs 526 527 total energy = -43.10970195 Ry 528 Harris-Foulkes estimate = -43.10971898 Ry 529 estimated scf accuracy < 0.00004377 Ry 530 531 iteration # 5 ecut= 24.00 Ry beta=0.70 532 Davidson diagonalization with overlap 533 ethr = 4.38E-07, avg # of iterations = 2.0 534 535 negative rho (up, down): 4.714E-03 0.000E+00 536 537 total cpu time spent up to now is 2.4 secs 538 539 total energy = -43.10970922 Ry 540 Harris-Foulkes estimate = -43.10970929 Ry 541 estimated scf accuracy < 0.00000025 Ry 542 543 iteration # 6 ecut= 24.00 Ry beta=0.70 544 Davidson diagonalization with overlap 545 ethr = 2.45E-09, avg # of iterations = 4.0 546 547 negative rho (up, down): 4.716E-03 0.000E+00 548 549 total cpu time spent up to now is 2.5 secs 550 551 total energy = -43.10970984 Ry 552 Harris-Foulkes estimate = -43.10971032 Ry 553 estimated scf accuracy < 0.00000114 Ry 554 555 iteration # 7 ecut= 24.00 Ry beta=0.70 556 Davidson diagonalization with overlap 557 ethr = 2.45E-09, avg # of iterations = 3.0 558 559 negative rho (up, down): 4.716E-03 0.000E+00 560 561 total cpu time spent up to now is 2.5 secs 562 563 End of self-consistent calculation 564 565 k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): 566 567 -28.7620 -13.3833 -11.3569 -11.3569 -8.3870 568 569 highest occupied level (ev): -8.3870 570 571! total energy = -43.10971003 Ry 572 Harris-Foulkes estimate = -43.10971003 Ry 573 estimated scf accuracy < 5.7E-09 Ry 574 575 The total energy is the sum of the following terms: 576 577 one-electron contribution = -66.62245119 Ry 578 hartree contribution = 34.39338063 Ry 579 xc contribution = -9.87308934 Ry 580 ewald contribution = -1.00755013 Ry 581 582 convergence has been achieved in 7 iterations 583 584 Forces acting on atoms (Cartesian axes, Ry/au): 585 586 atom 1 type 2 force = -0.01606318 0.00000000 0.00000000 587 atom 2 type 1 force = 0.01606318 0.00000000 0.00000000 588 589 Total force = 0.016063 Total SCF correction = 0.000036 590 591 number of scf cycles = 3 592 number of bfgs steps = 1 593 594 energy old = -43.0962576376 Ry 595 energy new = -43.1097100303 Ry 596 597 CASE: energy _new < energy _old 598 599 new trust radius = 0.0087535272 bohr 600 new conv_thr = 0.0000000161 Ry 601 602 603ATOMIC_POSITIONS (bohr) 604C 2.138363528 0.000000000 0.000000000 605O 0.000000000 0.000000000 0.000000000 0 0 0 606 607 608 609 Writing output data file CO.save 610 Check: negative starting charge= -0.003773 611 NEW-OLD atomic charge density approx. for the potential 612 Check: negative starting charge= -0.003775 613 614 negative rho (up, down): 4.717E-03 0.000E+00 615 616 total cpu time spent up to now is 2.8 secs 617 618 per-process dynamical memory: 14.8 Mb 619 620 Self-consistent Calculation 621 622 iteration # 1 ecut= 24.00 Ry beta=0.70 623 Davidson diagonalization with overlap 624 ethr = 1.00E-06, avg # of iterations = 3.0 625 626 negative rho (up, down): 4.739E-03 0.000E+00 627 628 total cpu time spent up to now is 2.9 secs 629 630 total energy = -43.10975503 Ry 631 Harris-Foulkes estimate = -43.10977925 Ry 632 estimated scf accuracy < 0.00004173 Ry 633 634 iteration # 2 ecut= 24.00 Ry beta=0.70 635 Davidson diagonalization with overlap 636 ethr = 4.17E-07, avg # of iterations = 2.0 637 638 negative rho (up, down): 4.729E-03 0.000E+00 639 640 total cpu time spent up to now is 2.9 secs 641 642 total energy = -43.10976393 Ry 643 Harris-Foulkes estimate = -43.10976609 Ry 644 estimated scf accuracy < 0.00000413 Ry 645 646 iteration # 3 ecut= 24.00 Ry beta=0.70 647 Davidson diagonalization with overlap 648 ethr = 4.13E-08, avg # of iterations = 2.0 649 650 negative rho (up, down): 4.724E-03 0.000E+00 651 652 total cpu time spent up to now is 3.0 secs 653 654 total energy = -43.10976473 Ry 655 Harris-Foulkes estimate = -43.10976480 Ry 656 estimated scf accuracy < 0.00000018 Ry 657 658 iteration # 4 ecut= 24.00 Ry beta=0.70 659 Davidson diagonalization with overlap 660 ethr = 1.84E-09, avg # of iterations = 4.0 661 662 negative rho (up, down): 4.724E-03 0.000E+00 663 664 total cpu time spent up to now is 3.0 secs 665 666 total energy = -43.10976477 Ry 667 Harris-Foulkes estimate = -43.10976497 Ry 668 estimated scf accuracy < 0.00000075 Ry 669 670 iteration # 5 ecut= 24.00 Ry beta=0.70 671 Davidson diagonalization with overlap 672 ethr = 1.84E-09, avg # of iterations = 3.0 673 674 negative rho (up, down): 4.724E-03 0.000E+00 675 676 total cpu time spent up to now is 3.1 secs 677 678 total energy = -43.10976479 Ry 679 Harris-Foulkes estimate = -43.10976482 Ry 680 estimated scf accuracy < 0.00000007 Ry 681 682 iteration # 6 ecut= 24.00 Ry beta=0.70 683 Davidson diagonalization with overlap 684 ethr = 7.40E-10, avg # of iterations = 3.0 685 686 negative rho (up, down): 4.724E-03 0.000E+00 687 688 total cpu time spent up to now is 3.1 secs 689 690 End of self-consistent calculation 691 692 k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): 693 694 -28.8328 -13.3823 -11.3990 -11.3990 -8.3765 695 696 highest occupied level (ev): -8.3765 697 698! total energy = -43.10976481 Ry 699 Harris-Foulkes estimate = -43.10976481 Ry 700 estimated scf accuracy < 1.9E-09 Ry 701 702 The total energy is the sum of the following terms: 703 704 one-electron contribution = -66.77348324 Ry 705 hartree contribution = 34.46400565 Ry 706 xc contribution = -9.88185975 Ry 707 ewald contribution = -0.91842746 Ry 708 709 convergence has been achieved in 6 iterations 710 711 Forces acting on atoms (Cartesian axes, Ry/au): 712 713 atom 1 type 2 force = 0.00390083 0.00000000 0.00000000 714 atom 2 type 1 force = -0.00390083 0.00000000 0.00000000 715 716 Total force = 0.003901 Total SCF correction = 0.000041 717 718 number of scf cycles = 4 719 number of bfgs steps = 2 720 721 energy old = -43.1097100303 Ry 722 energy new = -43.1097648097 Ry 723 724 CASE: energy _new < energy _old 725 726 new trust radius = 0.0017103793 bohr 727 new conv_thr = 0.0000000010 Ry 728 729 730ATOMIC_POSITIONS (bohr) 731C 2.140073907 0.000000000 0.000000000 732O 0.000000000 0.000000000 0.000000000 0 0 0 733 734 735 736 Writing output data file CO.save 737 Check: negative starting charge= -0.003775 738 NEW-OLD atomic charge density approx. for the potential 739 Check: negative starting charge= -0.003775 740 741 negative rho (up, down): 4.724E-03 0.000E+00 742 743 total cpu time spent up to now is 3.3 secs 744 745 per-process dynamical memory: 14.8 Mb 746 747 Self-consistent Calculation 748 749 iteration # 1 ecut= 24.00 Ry beta=0.70 750 Davidson diagonalization with overlap 751 ethr = 1.00E-06, avg # of iterations = 2.0 752 753 Threshold (ethr) on eigenvalues was too large: 754 Diagonalizing with lowered threshold 755 756 Davidson diagonalization with overlap 757 ethr = 1.61E-08, avg # of iterations = 2.0 758 759 negative rho (up, down): 4.720E-03 0.000E+00 760 761 total cpu time spent up to now is 3.4 secs 762 763 total energy = -43.10976763 Ry 764 Harris-Foulkes estimate = -43.10976855 Ry 765 estimated scf accuracy < 0.00000159 Ry 766 767 iteration # 2 ecut= 24.00 Ry beta=0.70 768 Davidson diagonalization with overlap 769 ethr = 1.59E-08, avg # of iterations = 2.0 770 771 negative rho (up, down): 4.722E-03 0.000E+00 772 773 total cpu time spent up to now is 3.4 secs 774 775 total energy = -43.10976797 Ry 776 Harris-Foulkes estimate = -43.10976803 Ry 777 estimated scf accuracy < 0.00000013 Ry 778 779 iteration # 3 ecut= 24.00 Ry beta=0.70 780 Davidson diagonalization with overlap 781 ethr = 1.30E-09, avg # of iterations = 2.0 782 783 negative rho (up, down): 4.722E-03 0.000E+00 784 785 total cpu time spent up to now is 3.5 secs 786 787 total energy = -43.10976799 Ry 788 Harris-Foulkes estimate = -43.10976800 Ry 789 estimated scf accuracy < 0.00000002 Ry 790 791 iteration # 4 ecut= 24.00 Ry beta=0.70 792 Davidson diagonalization with overlap 793 ethr = 1.98E-10, avg # of iterations = 4.0 794 795 negative rho (up, down): 4.723E-03 0.000E+00 796 797 total cpu time spent up to now is 3.5 secs 798 799 total energy = -43.10976799 Ry 800 Harris-Foulkes estimate = -43.10976800 Ry 801 estimated scf accuracy < 0.00000003 Ry 802 803 iteration # 5 ecut= 24.00 Ry beta=0.70 804 Davidson diagonalization with overlap 805 ethr = 1.98E-10, avg # of iterations = 2.0 806 807 negative rho (up, down): 4.723E-03 0.000E+00 808 809 total cpu time spent up to now is 3.6 secs 810 811 End of self-consistent calculation 812 813 k = 0.0000 0.0000 0.0000 ( 1704 PWs) bands (ev): 814 815 -28.8189 -13.3824 -11.3907 -11.3907 -8.3786 816 817 highest occupied level (ev): -8.3786 818 819! total energy = -43.10976799 Ry 820 Harris-Foulkes estimate = -43.10976799 Ry 821 estimated scf accuracy < 1.0E-10 Ry 822 823 The total energy is the sum of the following terms: 824 825 one-electron contribution = -66.74374710 Ry 826 hartree contribution = 34.44998693 Ry 827 xc contribution = -9.88010666 Ry 828 ewald contribution = -0.93590117 Ry 829 830 convergence has been achieved in 5 iterations 831 832 Forces acting on atoms (Cartesian axes, Ry/au): 833 834 atom 1 type 2 force = -0.00006320 0.00000000 0.00000000 835 atom 2 type 1 force = 0.00006320 0.00000000 0.00000000 836 837 Total force = 0.000063 Total SCF correction = 0.000008 838 SCF correction compared to forces is large: reduce conv_thr to get better values 839 840 bfgs converged in 5 scf cycles and 3 bfgs steps 841 (criteria: energy < 1.0E-04, force < 1.0E-03) 842 843 End of BFGS Geometry Optimization 844 845 Final energy = -43.1097679946 Ry 846Begin final coordinates 847 848ATOMIC_POSITIONS (bohr) 849C 2.140073907 0.000000000 0.000000000 850O 0.000000000 0.000000000 0.000000000 0 0 0 851End final coordinates 852 853 854 855 Writing output data file CO.save 856 857 init_run : 0.36s CPU 0.49s WALL ( 1 calls) 858 electrons : 1.72s CPU 2.00s WALL ( 5 calls) 859 update_pot : 0.30s CPU 0.35s WALL ( 4 calls) 860 forces : 0.24s CPU 0.25s WALL ( 5 calls) 861 862 Called by init_run: 863 wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) 864 potinit : 0.06s CPU 0.07s WALL ( 1 calls) 865 866 Called by electrons: 867 c_bands : 0.40s CPU 0.47s WALL ( 39 calls) 868 sum_band : 0.63s CPU 0.70s WALL ( 39 calls) 869 v_of_rho : 0.18s CPU 0.22s WALL ( 43 calls) 870 newd : 0.36s CPU 0.43s WALL ( 43 calls) 871 mix_rho : 0.09s CPU 0.09s WALL ( 39 calls) 872 873 Called by c_bands: 874 init_us_2 : 0.01s CPU 0.01s WALL ( 79 calls) 875 regterg : 0.38s CPU 0.45s WALL ( 39 calls) 876 877 Called by sum_band: 878 sum_band:bec : 0.00s CPU 0.00s WALL ( 39 calls) 879 addusdens : 0.45s CPU 0.47s WALL ( 39 calls) 880 881 Called by *egterg: 882 h_psi : 0.35s CPU 0.40s WALL ( 145 calls) 883 s_psi : 0.00s CPU 0.01s WALL ( 145 calls) 884 g_psi : 0.00s CPU 0.00s WALL ( 105 calls) 885 rdiaghg : 0.01s CPU 0.01s WALL ( 139 calls) 886 887 Called by h_psi: 888 h_psi:pot : 0.34s CPU 0.40s WALL ( 145 calls) 889 h_psi:calbec : 0.01s CPU 0.02s WALL ( 145 calls) 890 vloc_psi : 0.32s CPU 0.37s WALL ( 145 calls) 891 add_vuspsi : 0.02s CPU 0.01s WALL ( 145 calls) 892 893 General routines 894 calbec : 0.02s CPU 0.02s WALL ( 204 calls) 895 fft : 0.41s CPU 0.53s WALL ( 385 calls) 896 ffts : 0.06s CPU 0.06s WALL ( 82 calls) 897 fftw : 0.33s CPU 0.42s WALL ( 851 calls) 898 interpolate : 0.16s CPU 0.16s WALL ( 82 calls) 899 davcio : 0.00s CPU 0.00s WALL ( 5 calls) 900 901 Parallel routines 902 fft_scatter : 0.27s CPU 0.43s WALL ( 1318 calls) 903 904 PWSCF : 3.17s CPU 3.74s WALL 905 906 907 This run was terminated on: 13:37:19 6Dec2016 908 909=------------------------------------------------------------------------------= 910 JOB DONE. 911=------------------------------------------------------------------------------= 912