1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 4:22 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 dipole.in 13 Message from routine read_cards : 14 DEPRECATED: no units specified in CELL_PARAMETERS card 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 Presently no symmetry can be used with electric field 21 22 file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 23 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized 24 file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized 25 26 gamma-point specific algorithms are used 27 28 G-vector sticks info 29 -------------------- 30 sticks: dense smooth PW G-vecs: dense smooth PW 31 Sum 303 303 75 29755 29755 3661 32 33 34 35 bravais-lattice index = 0 36 lattice parameter (alat) = 4.7037 a.u. 37 unit-cell volume = 1339.2634 (a.u.)^3 38 number of atoms/cell = 5 39 number of atomic types = 3 40 number of electrons = 40.00 41 number of Kohn-Sham states= 24 42 kinetic-energy cutoff = 30.0000 Ry 43 charge density cutoff = 120.0000 Ry 44 convergence threshold = 1.0E-06 45 mixing beta = 0.3000 46 number of iterations used = 8 plain mixing 47 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 48 49 celldm(1)= 4.703667 celldm(2)= 0.000000 celldm(3)= 0.000000 50 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 51 52 crystal axes: (cart. coord. in units of alat) 53 a(1) = ( 1.000000 0.000000 0.000000 ) 54 a(2) = ( 0.000000 1.414214 0.000000 ) 55 a(3) = ( 0.000000 0.000000 9.100000 ) 56 57 reciprocal axes: (cart. coord. in units 2 pi/alat) 58 b(1) = ( 1.000000 0.000000 0.000000 ) 59 b(2) = ( 0.000000 0.707107 0.000000 ) 60 b(3) = ( 0.000000 0.000000 0.109890 ) 61 62 63 PseudoPot. # 1 for C read from file: 64 /home/giannozz/trunk/espresso/test-suite/..//pseudo/C.pz-rrkjus.UPF 65 MD5 check sum: a648be5dbf3fafdfb4e35f5396849845 66 Pseudo is Ultrasoft, Zval = 4.0 67 Generated by new atomic code, or converted to UPF format 68 Using radial grid of 1425 points, 4 beta functions with: 69 l(1) = 0 70 l(2) = 0 71 l(3) = 1 72 l(4) = 1 73 Q(r) pseudized with 0 coefficients 74 75 76 PseudoPot. # 2 for O read from file: 77 /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF 78 MD5 check sum: 24fb942a68ef5d262e498166c462ef4a 79 Pseudo is Ultrasoft, Zval = 6.0 80 Generated by new atomic code, or converted to UPF format 81 Using radial grid of 1269 points, 4 beta functions with: 82 l(1) = 0 83 l(2) = 0 84 l(3) = 1 85 l(4) = 1 86 Q(r) pseudized with 0 coefficients 87 88 89 PseudoPot. # 3 for Ni read from file: 90 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Ni.pz-nd-rrkjus.UPF 91 MD5 check sum: bf64e4f20c74808dea28321d1ca350c3 92 Pseudo is Ultrasoft + core correction, Zval = 10.0 93 Generated by new atomic code, or converted to UPF format 94 Using radial grid of 1203 points, 6 beta functions with: 95 l(1) = 0 96 l(2) = 0 97 l(3) = 1 98 l(4) = 1 99 l(5) = 2 100 l(6) = 2 101 Q(r) pseudized with 0 coefficients 102 103 104 atomic species valence mass pseudopotential 105 C 4.00 1.00000 C ( 1.00) 106 O 6.00 1.00000 O ( 1.00) 107 Ni 10.00 1.00000 Ni( 1.00) 108 109 No symmetry found 110 111 112 113 Cartesian axes 114 115 site n. atom positions (alat units) 116 1 C tau( 1) = ( -0.0036404 0.0211954 1.5467374 ) 117 2 O tau( 2) = ( -0.0063486 0.0419243 2.0202197 ) 118 3 Ni tau( 3) = ( 0.4852738 0.0019733 0.9771355 ) 119 4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 ) 120 5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 ) 121 122 number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300 123 cart. coord. in units 2pi/alat 124 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 125 126 Dense grid: 14878 G-vectors FFT dimensions: ( 18, 24, 150) 127 128 Estimated max dynamical RAM per process > 59.10 MB 129 130 Check: negative/imaginary core charge= -0.000145 0.000000 131 132 Initial potential from superposition of free atoms 133 Check: negative starting charge= -0.212815 134 135 starting charge 39.99895, renormalised to 40.00000 136 137 negative rho (up, down): 2.128E-01 0.000E+00 138 139 Adding external electric field 140 141 Computed dipole along edir(3) : 142 Dipole -0.0015 Ry au, -0.0037 Debye 143 Dipole field -0.0000 Ry au, 144 145 Potential amp. 0.0011 Ry 146 Total length 40.2352 bohr 147 148 Starting wfc are 26 randomized atomic wfcs 149 150 total cpu time spent up to now is 2.5 secs 151 152 per-process dynamical memory: 24.4 Mb 153 154 Self-consistent Calculation 155 156 iteration # 1 ecut= 30.00 Ry beta= 0.30 157 Davidson diagonalization with overlap 158 ethr = 1.00E-02, avg # of iterations = 3.0 159 160 negative rho (up, down): 1.977E-01 0.000E+00 161 162 Adding external electric field 163 164 Computed dipole along edir(3) : 165 Dipole -1.7289 Ry au, -4.3944 Debye 166 Dipole field -0.0162 Ry au, 167 168 Potential amp. 1.3054 Ry 169 Total length 40.2352 bohr 170 171 172 total cpu time spent up to now is 3.0 secs 173 174 total energy = -299.25862285 Ry 175 Harris-Foulkes estimate = -300.99008409 Ry 176 estimated scf accuracy < 3.73479315 Ry 177 178 iteration # 2 ecut= 30.00 Ry beta= 0.30 179 Davidson diagonalization with overlap 180 ethr = 9.34E-03, avg # of iterations = 7.0 181 182 negative rho (up, down): 1.693E-01 0.000E+00 183 184 Adding external electric field 185 186 Computed dipole along edir(3) : 187 Dipole 0.8022 Ry au, 2.0390 Debye 188 Dipole field 0.0075 Ry au, 189 190 Potential amp. -0.6057 Ry 191 Total length 40.2352 bohr 192 193 194 total cpu time spent up to now is 3.5 secs 195 196 total energy = -295.45492746 Ry 197 Harris-Foulkes estimate = -305.85915720 Ry 198 estimated scf accuracy < 178.10420555 Ry 199 200 iteration # 3 ecut= 30.00 Ry beta= 0.30 201 Davidson diagonalization with overlap 202 ethr = 9.34E-03, avg # of iterations = 6.0 203 204 negative rho (up, down): 1.779E-01 0.000E+00 205 206 Adding external electric field 207 208 Computed dipole along edir(3) : 209 Dipole 0.5722 Ry au, 1.4544 Debye 210 Dipole field 0.0054 Ry au, 211 212 Potential amp. -0.4321 Ry 213 Total length 40.2352 bohr 214 215 216 total cpu time spent up to now is 4.1 secs 217 218 total energy = -300.45852393 Ry 219 Harris-Foulkes estimate = -300.89952102 Ry 220 estimated scf accuracy < 1.77341490 Ry 221 222 iteration # 4 ecut= 30.00 Ry beta= 0.30 223 Davidson diagonalization with overlap 224 ethr = 4.43E-03, avg # of iterations = 2.0 225 226 negative rho (up, down): 1.842E-01 0.000E+00 227 228 Adding external electric field 229 230 Computed dipole along edir(3) : 231 Dipole 0.4646 Ry au, 1.1808 Debye 232 Dipole field 0.0044 Ry au, 233 234 Potential amp. -0.3508 Ry 235 Total length 40.2352 bohr 236 237 238 total cpu time spent up to now is 4.5 secs 239 240 total energy = -300.51620028 Ry 241 Harris-Foulkes estimate = -300.81079446 Ry 242 estimated scf accuracy < 3.12799151 Ry 243 244 iteration # 5 ecut= 30.00 Ry beta= 0.30 245 Davidson diagonalization with overlap 246 ethr = 4.43E-03, avg # of iterations = 1.0 247 248 negative rho (up, down): 1.834E-01 0.000E+00 249 250 Adding external electric field 251 252 Computed dipole along edir(3) : 253 Dipole 0.4508 Ry au, 1.1458 Debye 254 Dipole field 0.0042 Ry au, 255 256 Potential amp. -0.3404 Ry 257 Total length 40.2352 bohr 258 259 260 total cpu time spent up to now is 4.9 secs 261 262 total energy = -300.62307027 Ry 263 Harris-Foulkes estimate = -300.76129296 Ry 264 estimated scf accuracy < 2.99869509 Ry 265 266 iteration # 6 ecut= 30.00 Ry beta= 0.30 267 Davidson diagonalization with overlap 268 ethr = 4.43E-03, avg # of iterations = 1.0 269 270 negative rho (up, down): 1.891E-01 0.000E+00 271 272 Adding external electric field 273 274 Computed dipole along edir(3) : 275 Dipole 0.3550 Ry au, 0.9023 Debye 276 Dipole field 0.0033 Ry au, 277 278 Potential amp. -0.2680 Ry 279 Total length 40.2352 bohr 280 281 282 total cpu time spent up to now is 5.2 secs 283 284 total energy = -300.63775469 Ry 285 Harris-Foulkes estimate = -300.68855274 Ry 286 estimated scf accuracy < 0.48288477 Ry 287 288 iteration # 7 ecut= 30.00 Ry beta= 0.30 289 Davidson diagonalization with overlap 290 ethr = 1.21E-03, avg # of iterations = 7.0 291 292 negative rho (up, down): 1.921E-01 0.000E+00 293 294 Adding external electric field 295 296 Computed dipole along edir(3) : 297 Dipole 0.3141 Ry au, 0.7984 Debye 298 Dipole field 0.0029 Ry au, 299 300 Potential amp. -0.2372 Ry 301 Total length 40.2352 bohr 302 303 304 total cpu time spent up to now is 5.7 secs 305 306 total energy = -300.64363737 Ry 307 Harris-Foulkes estimate = -300.65986195 Ry 308 estimated scf accuracy < 0.32887824 Ry 309 310 iteration # 8 ecut= 30.00 Ry beta= 0.30 311 Davidson diagonalization with overlap 312 ethr = 8.22E-04, avg # of iterations = 1.0 313 314 negative rho (up, down): 1.966E-01 0.000E+00 315 316 Adding external electric field 317 318 Computed dipole along edir(3) : 319 Dipole 0.2424 Ry au, 0.6162 Debye 320 Dipole field 0.0023 Ry au, 321 322 Potential amp. -0.1830 Ry 323 Total length 40.2352 bohr 324 325 326 total cpu time spent up to now is 6.1 secs 327 328 total energy = -300.64465410 Ry 329 Harris-Foulkes estimate = -300.65366739 Ry 330 estimated scf accuracy < 0.15937804 Ry 331 332 iteration # 9 ecut= 30.00 Ry beta= 0.30 333 Davidson diagonalization with overlap 334 ethr = 3.98E-04, avg # of iterations = 1.0 335 336 negative rho (up, down): 2.012E-01 0.000E+00 337 338 Adding external electric field 339 340 Computed dipole along edir(3) : 341 Dipole 0.1538 Ry au, 0.3910 Debye 342 Dipole field 0.0014 Ry au, 343 344 Potential amp. -0.1162 Ry 345 Total length 40.2352 bohr 346 347 348 total cpu time spent up to now is 6.5 secs 349 350 total energy = -300.64329560 Ry 351 Harris-Foulkes estimate = -300.64795254 Ry 352 estimated scf accuracy < 0.03775136 Ry 353 354 iteration # 10 ecut= 30.00 Ry beta= 0.30 355 Davidson diagonalization with overlap 356 ethr = 9.44E-05, avg # of iterations = 4.0 357 358 negative rho (up, down): 2.033E-01 0.000E+00 359 360 Adding external electric field 361 362 Computed dipole along edir(3) : 363 Dipole 0.1209 Ry au, 0.3073 Debye 364 Dipole field 0.0011 Ry au, 365 366 Potential amp. -0.0913 Ry 367 Total length 40.2352 bohr 368 369 370 total cpu time spent up to now is 6.9 secs 371 372 total energy = -300.64320186 Ry 373 Harris-Foulkes estimate = -300.64486838 Ry 374 estimated scf accuracy < 0.01617874 Ry 375 376 iteration # 11 ecut= 30.00 Ry beta= 0.30 377 Davidson diagonalization with overlap 378 ethr = 4.04E-05, avg # of iterations = 1.0 379 380 negative rho (up, down): 2.109E-01 0.000E+00 381 382 Adding external electric field 383 384 Computed dipole along edir(3) : 385 Dipole -0.0394 Ry au, -0.1001 Debye 386 Dipole field -0.0004 Ry au, 387 388 Potential amp. 0.0297 Ry 389 Total length 40.2352 bohr 390 391 392 total cpu time spent up to now is 7.3 secs 393 394 total energy = -300.64135735 Ry 395 Harris-Foulkes estimate = -300.64426724 Ry 396 estimated scf accuracy < 0.01957077 Ry 397 398 iteration # 12 ecut= 30.00 Ry beta= 0.30 399 Davidson diagonalization with overlap 400 ethr = 4.04E-05, avg # of iterations = 8.0 401 402 negative rho (up, down): 2.108E-01 0.000E+00 403 404 Adding external electric field 405 406 Computed dipole along edir(3) : 407 Dipole -0.0295 Ry au, -0.0750 Debye 408 Dipole field -0.0003 Ry au, 409 410 Potential amp. 0.0223 Ry 411 Total length 40.2352 bohr 412 413 414 total cpu time spent up to now is 7.7 secs 415 416 total energy = -300.64229058 Ry 417 Harris-Foulkes estimate = -300.64243049 Ry 418 estimated scf accuracy < 0.00482629 Ry 419 420 iteration # 13 ecut= 30.00 Ry beta= 0.30 421 Davidson diagonalization with overlap 422 ethr = 1.21E-05, avg # of iterations = 1.0 423 424 negative rho (up, down): 2.126E-01 0.000E+00 425 426 Adding external electric field 427 428 Computed dipole along edir(3) : 429 Dipole -0.0646 Ry au, -0.1642 Debye 430 Dipole field -0.0006 Ry au, 431 432 Potential amp. 0.0488 Ry 433 Total length 40.2352 bohr 434 435 436 total cpu time spent up to now is 8.1 secs 437 438 total energy = -300.64212292 Ry 439 Harris-Foulkes estimate = -300.64234801 Ry 440 estimated scf accuracy < 0.00780334 Ry 441 442 iteration # 14 ecut= 30.00 Ry beta= 0.30 443 Davidson diagonalization with overlap 444 ethr = 1.21E-05, avg # of iterations = 4.0 445 446 negative rho (up, down): 2.128E-01 0.000E+00 447 448 Adding external electric field 449 450 Computed dipole along edir(3) : 451 Dipole -0.0717 Ry au, -0.1822 Debye 452 Dipole field -0.0007 Ry au, 453 454 Potential amp. 0.0541 Ry 455 Total length 40.2352 bohr 456 457 458 total cpu time spent up to now is 8.5 secs 459 460 total energy = -300.64220198 Ry 461 Harris-Foulkes estimate = -300.64221326 Ry 462 estimated scf accuracy < 0.00009295 Ry 463 464 iteration # 15 ecut= 30.00 Ry beta= 0.30 465 Davidson diagonalization with overlap 466 ethr = 2.32E-07, avg # of iterations = 4.0 467 468 negative rho (up, down): 2.129E-01 0.000E+00 469 470 Adding external electric field 471 472 Computed dipole along edir(3) : 473 Dipole -0.0719 Ry au, -0.1827 Debye 474 Dipole field -0.0007 Ry au, 475 476 Potential amp. 0.0543 Ry 477 Total length 40.2352 bohr 478 479 480 total cpu time spent up to now is 8.9 secs 481 482 total energy = -300.64220766 Ry 483 Harris-Foulkes estimate = -300.64221222 Ry 484 estimated scf accuracy < 0.00005671 Ry 485 486 iteration # 16 ecut= 30.00 Ry beta= 0.30 487 Davidson diagonalization with overlap 488 ethr = 1.42E-07, avg # of iterations = 1.0 489 490 negative rho (up, down): 2.130E-01 0.000E+00 491 492 Adding external electric field 493 494 Computed dipole along edir(3) : 495 Dipole -0.0734 Ry au, -0.1865 Debye 496 Dipole field -0.0007 Ry au, 497 498 Potential amp. 0.0554 Ry 499 Total length 40.2352 bohr 500 501 502 total cpu time spent up to now is 9.3 secs 503 504 total energy = -300.64220887 Ry 505 Harris-Foulkes estimate = -300.64220858 Ry 506 estimated scf accuracy < 0.00001126 Ry 507 508 iteration # 17 ecut= 30.00 Ry beta= 0.30 509 Davidson diagonalization with overlap 510 ethr = 2.81E-08, avg # of iterations = 1.0 511 512 negative rho (up, down): 2.129E-01 0.000E+00 513 514 Adding external electric field 515 516 Computed dipole along edir(3) : 517 Dipole -0.0728 Ry au, -0.1851 Debye 518 Dipole field -0.0007 Ry au, 519 520 Potential amp. 0.0550 Ry 521 Total length 40.2352 bohr 522 523 524 total cpu time spent up to now is 9.7 secs 525 526 End of self-consistent calculation 527 528 k = 0.0000 0.0000 0.0000 ( 1831 PWs) bands (ev): 529 530 -24.9034 -12.5086 -9.4026 -8.1080 -8.0491 -5.9132 -5.5687 -5.1286 531 -4.7134 -4.5137 -4.0974 -3.9103 -3.6301 -3.4118 -3.3229 -2.8828 532 -2.7637 -2.6940 -2.6224 -2.3161 -2.0378 -1.4666 0.1276 1.5532 533 534 the Fermi energy is -2.2147 ev 535 536! total energy = -300.64220926 Ry 537 Harris-Foulkes estimate = -300.64221034 Ry 538 estimated scf accuracy < 0.00000048 Ry 539 540 The total energy is the sum of the following terms: 541 542 one-electron contribution = -2536.10250524 Ry 543 hartree contribution = 1295.01806436 Ry 544 xc contribution = -98.69297496 Ry 545 ewald contribution = 1039.11537436 Ry 546 electric field correction = 0.00004974 Ry 547 smearing contrib. (-TS) = 0.01978249 Ry 548 549 convergence has been achieved in 17 iterations 550 551 Writing output data file pwscf.save 552 553 init_run : 2.26s CPU 2.30s WALL ( 1 calls) 554 electrons : 6.69s CPU 7.23s WALL ( 1 calls) 555 556 Called by init_run: 557 wfcinit : 0.06s CPU 0.07s WALL ( 1 calls) 558 potinit : 0.47s CPU 0.47s WALL ( 1 calls) 559 560 Called by electrons: 561 c_bands : 2.55s CPU 2.59s WALL ( 17 calls) 562 sum_band : 2.14s CPU 2.36s WALL ( 17 calls) 563 v_of_rho : 0.26s CPU 0.27s WALL ( 18 calls) 564 newd : 1.64s CPU 1.88s WALL ( 18 calls) 565 mix_rho : 0.18s CPU 0.18s WALL ( 17 calls) 566 567 Called by c_bands: 568 init_us_2 : 0.06s CPU 0.07s WALL ( 35 calls) 569 regterg : 2.41s CPU 2.46s WALL ( 17 calls) 570 571 Called by sum_band: 572 sum_band:bec : 0.00s CPU 0.00s WALL ( 17 calls) 573 addusdens : 1.68s CPU 1.88s WALL ( 17 calls) 574 575 Called by *egterg: 576 h_psi : 1.66s CPU 1.68s WALL ( 71 calls) 577 s_psi : 0.18s CPU 0.18s WALL ( 71 calls) 578 g_psi : 0.02s CPU 0.01s WALL ( 53 calls) 579 rdiaghg : 0.09s CPU 0.08s WALL ( 70 calls) 580 581 Called by h_psi: 582 h_psi:pot : 1.65s CPU 1.67s WALL ( 71 calls) 583 h_psi:calbec : 0.35s CPU 0.33s WALL ( 71 calls) 584 vloc_psi : 1.12s CPU 1.16s WALL ( 71 calls) 585 add_vuspsi : 0.18s CPU 0.18s WALL ( 71 calls) 586 587 General routines 588 calbec : 0.48s CPU 0.46s WALL ( 88 calls) 589 fft : 0.19s CPU 0.21s WALL ( 107 calls) 590 fftw : 1.23s CPU 1.27s WALL ( 1210 calls) 591 592 593 PWSCF : 9.17s CPU 9.76s WALL 594 595 596 This run was terminated on: 10: 4:32 12Jul2017 597 598=------------------------------------------------------------------------------= 599 JOB DONE. 600=------------------------------------------------------------------------------= 601