1 2 Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:11:16 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 Serial version 12 Reading input from md.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 19 G-vector sticks info 20 -------------------- 21 sticks: dense smooth PW G-vecs: dense smooth PW 22 Sum 121 121 31 869 869 113 23 24 25 26 bravais-lattice index = 2 27 lattice parameter (alat) = 10.1800 a.u. 28 unit-cell volume = 263.7445 (a.u.)^3 29 number of atoms/cell = 2 30 number of atomic types = 1 31 number of electrons = 8.00 32 number of Kohn-Sham states= 4 33 kinetic-energy cutoff = 8.0000 Ry 34 charge density cutoff = 32.0000 Ry 35 convergence threshold = 1.0E-08 36 mixing beta = 0.7000 37 number of iterations used = 8 plain mixing 38 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) 39 nstep = 50 40 41 42 celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000 43 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 44 45 crystal axes: (cart. coord. in units of alat) 46 a(1) = ( -0.500000 0.000000 0.500000 ) 47 a(2) = ( 0.000000 0.500000 0.500000 ) 48 a(3) = ( -0.500000 0.500000 0.000000 ) 49 50 reciprocal axes: (cart. coord. in units 2 pi/alat) 51 b(1) = ( -1.000000 -1.000000 1.000000 ) 52 b(2) = ( 1.000000 1.000000 1.000000 ) 53 b(3) = ( -1.000000 1.000000 -1.000000 ) 54 55 56 PseudoPot. # 1 for Si read from file: 57 /home/giannozz/trunk/espresso/test-suite/..//pseudo/Si.pz-vbc.UPF 58 MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78 59 Pseudo is Norm-conserving, Zval = 4.0 60 Generated by new atomic code, or converted to UPF format 61 Using radial grid of 431 points, 2 beta functions with: 62 l(1) = 0 63 l(2) = 1 64 65 atomic species valence mass pseudopotential 66 Si 4.00 28.08600 Si( 1.00) 67 68 No symmetry found 69 70 71 72 Cartesian axes 73 74 site n. atom positions (alat units) 75 1 Si tau( 1) = ( -0.1230000 -0.1230000 -0.1230000 ) 76 2 Si tau( 2) = ( 0.1230000 0.1230000 0.1230000 ) 77 78 number of k points= 1 79 cart. coord. in units 2pi/alat 80 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 81 82 Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15) 83 84 Estimated max dynamical RAM per process > 0.74 MB 85 86 Initial potential from superposition of free atoms 87 88 starting charge 7.99901, renormalised to 8.00000 89 Starting wfc are 8 randomized atomic wfcs 90 91 total cpu time spent up to now is 0.0 secs 92 93 per-process dynamical memory: 0.7 Mb 94 95 Self-consistent Calculation 96 97 iteration # 1 ecut= 8.00 Ry beta= 0.70 98 Davidson diagonalization with overlap 99 ethr = 1.00E-02, avg # of iterations = 2.0 100 101 total cpu time spent up to now is 0.0 secs 102 103 total energy = -14.43210225 Ry 104 Harris-Foulkes estimate = -14.55434296 Ry 105 estimated scf accuracy < 0.32483609 Ry 106 107 iteration # 2 ecut= 8.00 Ry beta= 0.70 108 Davidson diagonalization with overlap 109 ethr = 4.06E-03, avg # of iterations = 1.0 110 111 total cpu time spent up to now is 0.0 secs 112 113 total energy = -14.44687979 Ry 114 Harris-Foulkes estimate = -14.44915621 Ry 115 estimated scf accuracy < 0.01104147 Ry 116 117 iteration # 3 ecut= 8.00 Ry beta= 0.70 118 Davidson diagonalization with overlap 119 ethr = 1.38E-04, avg # of iterations = 2.0 120 121 total cpu time spent up to now is 0.0 secs 122 123 total energy = -14.44790249 Ry 124 Harris-Foulkes estimate = -14.44786986 Ry 125 estimated scf accuracy < 0.00019990 Ry 126 127 iteration # 4 ecut= 8.00 Ry beta= 0.70 128 Davidson diagonalization with overlap 129 ethr = 2.50E-06, avg # of iterations = 2.0 130 131 total cpu time spent up to now is 0.0 secs 132 133 total energy = -14.44793341 Ry 134 Harris-Foulkes estimate = -14.44793322 Ry 135 estimated scf accuracy < 0.00000435 Ry 136 137 iteration # 5 ecut= 8.00 Ry beta= 0.70 138 Davidson diagonalization with overlap 139 ethr = 5.43E-08, avg # of iterations = 4.0 140 141 total cpu time spent up to now is 0.0 secs 142 143 total energy = -14.44793716 Ry 144 Harris-Foulkes estimate = -14.44793752 Ry 145 estimated scf accuracy < 0.00000145 Ry 146 147 iteration # 6 ecut= 8.00 Ry beta= 0.70 148 Davidson diagonalization with overlap 149 ethr = 1.81E-08, avg # of iterations = 1.0 150 151 total cpu time spent up to now is 0.0 secs 152 153 total energy = -14.44793726 Ry 154 Harris-Foulkes estimate = -14.44793727 Ry 155 estimated scf accuracy < 0.00000015 Ry 156 157 iteration # 7 ecut= 8.00 Ry beta= 0.70 158 Davidson diagonalization with overlap 159 ethr = 1.91E-09, avg # of iterations = 4.0 160 161 total cpu time spent up to now is 0.0 secs 162 163 total energy = -14.44793732 Ry 164 Harris-Foulkes estimate = -14.44793736 Ry 165 estimated scf accuracy < 0.00000013 Ry 166 167 iteration # 8 ecut= 8.00 Ry beta= 0.70 168 Davidson diagonalization with overlap 169 ethr = 1.69E-09, avg # of iterations = 1.0 170 171 total cpu time spent up to now is 0.1 secs 172 173 total energy = -14.44793732 Ry 174 Harris-Foulkes estimate = -14.44793733 Ry 175 estimated scf accuracy < 0.00000002 Ry 176 177 iteration # 9 ecut= 8.00 Ry beta= 0.70 178 Davidson diagonalization with overlap 179 ethr = 2.98E-10, avg # of iterations = 3.0 180 181 total cpu time spent up to now is 0.1 secs 182 183 total energy = -14.44793732 Ry 184 Harris-Foulkes estimate = -14.44793737 Ry 185 estimated scf accuracy < 0.00000017 Ry 186 187 iteration # 10 ecut= 8.00 Ry beta= 0.70 188 Davidson diagonalization with overlap 189 ethr = 2.98E-10, avg # of iterations = 3.0 190 191 total cpu time spent up to now is 0.1 secs 192 193 End of self-consistent calculation 194 195 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 196 197 -4.7639 7.1610 7.5134 7.5134 198 199 highest occupied level (ev): 7.5134 200 201! total energy = -14.44793733 Ry 202 Harris-Foulkes estimate = -14.44793734 Ry 203 estimated scf accuracy < 7.9E-09 Ry 204 205 convergence has been achieved in 10 iterations 206 207 Forces acting on atoms (cartesian axes, Ry/au): 208 209 atom 1 type 1 force = -0.02329815 -0.02329818 -0.02329844 210 atom 2 type 1 force = 0.02329815 0.02329818 0.02329844 211 212 Total force = 0.057069 Total SCF correction = 0.000004 213 214 Molecular Dynamics Calculation 215 mass Si = 28.09 216 Time step = 20.00 a.u., 0.9676 femto-seconds 217 218 Entering Dynamics: iteration = 1 219 time = 0.0010 pico-seconds 220 221 222ATOMIC_POSITIONS (alat) 223Si -0.123017881 -0.123017881 -0.123017881 224Si 0.123017881 0.123017881 0.123017881 225 226 227 kinetic energy (Ekin) = 0.00000000 Ry 228 temperature = 0.00000000 K 229 Ekin + Etot (const) = -14.44793733 Ry 230 231 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 232 233 Writing output data file pwscf.save 234 NEW-OLD atomic charge density approx. for the potential 235 236 total cpu time spent up to now is 0.1 secs 237 238 per-process dynamical memory: 0.9 Mb 239 240 Self-consistent Calculation 241 242 iteration # 1 ecut= 8.00 Ry beta= 0.70 243 Davidson diagonalization with overlap 244 ethr = 1.00E-06, avg # of iterations = 1.0 245 246 Threshold (ethr) on eigenvalues was too large: 247 Diagonalizing with lowered threshold 248 249 Davidson diagonalization with overlap 250 ethr = 1.61E-10, avg # of iterations = 4.0 251 252 total cpu time spent up to now is 0.1 secs 253 254 total energy = -14.44796266 Ry 255 Harris-Foulkes estimate = -14.44796267 Ry 256 estimated scf accuracy < 0.00000003 Ry 257 258 iteration # 2 ecut= 8.00 Ry beta= 0.70 259 Davidson diagonalization with overlap 260 ethr = 3.60E-10, avg # of iterations = 3.0 261 262 total cpu time spent up to now is 0.1 secs 263 264 total energy = -14.44796266 Ry 265 Harris-Foulkes estimate = -14.44796267 Ry 266 estimated scf accuracy < 0.00000001 Ry 267 268 iteration # 3 ecut= 8.00 Ry beta= 0.70 269 Davidson diagonalization with overlap 270 ethr = 1.51E-10, avg # of iterations = 3.0 271 272 total cpu time spent up to now is 0.1 secs 273 274 End of self-consistent calculation 275 276 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 277 278 -4.7639 7.1631 7.5123 7.5123 279 280 highest occupied level (ev): 7.5123 281 282! total energy = -14.44796266 Ry 283 Harris-Foulkes estimate = -14.44796266 Ry 284 estimated scf accuracy < 6.4E-10 Ry 285 286 convergence has been achieved in 3 iterations 287 288 Forces acting on atoms (cartesian axes, Ry/au): 289 290 atom 1 type 1 force = -0.02308264 -0.02308255 -0.02308267 291 atom 2 type 1 force = 0.02308264 0.02308255 0.02308267 292 293 Total force = 0.056541 Total SCF correction = 0.000005 294 295 Entering Dynamics: iteration = 2 296 time = 0.0019 pico-seconds 297 298 299ATOMIC_POSITIONS (alat) 300Si -0.123071192 -0.123071192 -0.123071192 301Si 0.123071192 0.123071192 0.123071192 302 303 304 kinetic energy (Ekin) = 0.00002521 Ry 305 temperature = 2.65359889 K 306 Ekin + Etot (const) = -14.44793745 Ry 307 308 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 309 310 Writing output data file pwscf.save 311 NEW-OLD atomic charge density approx. for the potential 312 313 total cpu time spent up to now is 0.1 secs 314 315 per-process dynamical memory: 0.9 Mb 316 317 Self-consistent Calculation 318 319 iteration # 1 ecut= 8.00 Ry beta= 0.70 320 Davidson diagonalization with overlap 321 ethr = 1.00E-06, avg # of iterations = 1.0 322 323 Threshold (ethr) on eigenvalues was too large: 324 Diagonalizing with lowered threshold 325 326 Davidson diagonalization with overlap 327 ethr = 1.30E-09, avg # of iterations = 2.0 328 329 total cpu time spent up to now is 0.1 secs 330 331 total energy = -14.44803678 Ry 332 Harris-Foulkes estimate = -14.44803678 Ry 333 estimated scf accuracy < 0.00000008 Ry 334 335 iteration # 2 ecut= 8.00 Ry beta= 0.70 336 Davidson diagonalization with overlap 337 ethr = 9.84E-10, avg # of iterations = 2.0 338 339 total cpu time spent up to now is 0.1 secs 340 341 End of self-consistent calculation 342 343 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 344 345 -4.7637 7.1694 7.5091 7.5091 346 347 highest occupied level (ev): 7.5091 348 349! total energy = -14.44803679 Ry 350 Harris-Foulkes estimate = -14.44803679 Ry 351 estimated scf accuracy < 6.5E-09 Ry 352 353 convergence has been achieved in 2 iterations 354 355 Forces acting on atoms (cartesian axes, Ry/au): 356 357 atom 1 type 1 force = -0.02244051 -0.02244048 -0.02244055 358 atom 2 type 1 force = 0.02244051 0.02244048 0.02244055 359 360 Total force = 0.054968 Total SCF correction = 0.000014 361 362 Entering Dynamics: iteration = 3 363 time = 0.0029 pico-seconds 364 365 366ATOMIC_POSITIONS (alat) 367Si -0.123158948 -0.123158948 -0.123158949 368Si 0.123158948 0.123158948 0.123158949 369 370 371 kinetic energy (Ekin) = 0.00009899 Ry 372 temperature = 10.41900607 K 373 Ekin + Etot (const) = -14.44793781 Ry 374 375 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 376 377 Writing output data file pwscf.save 378 NEW-OLD atomic charge density approx. for the potential 379 380 total cpu time spent up to now is 0.2 secs 381 382 per-process dynamical memory: 0.9 Mb 383 384 Self-consistent Calculation 385 386 iteration # 1 ecut= 8.00 Ry beta= 0.70 387 Davidson diagonalization with overlap 388 ethr = 1.00E-06, avg # of iterations = 1.0 389 390 Threshold (ethr) on eigenvalues was too large: 391 Diagonalizing with lowered threshold 392 393 Davidson diagonalization with overlap 394 ethr = 3.52E-09, avg # of iterations = 2.0 395 396 total cpu time spent up to now is 0.2 secs 397 398 total energy = -14.44815427 Ry 399 Harris-Foulkes estimate = -14.44815426 Ry 400 estimated scf accuracy < 0.00000021 Ry 401 402 iteration # 2 ecut= 8.00 Ry beta= 0.70 403 Davidson diagonalization with overlap 404 ethr = 2.65E-09, avg # of iterations = 2.0 405 406 total cpu time spent up to now is 0.2 secs 407 408 total energy = -14.44815429 Ry 409 Harris-Foulkes estimate = -14.44815428 Ry 410 estimated scf accuracy < 0.00000002 Ry 411 412 iteration # 3 ecut= 8.00 Ry beta= 0.70 413 Davidson diagonalization with overlap 414 ethr = 2.19E-10, avg # of iterations = 1.0 415 416 total cpu time spent up to now is 0.2 secs 417 418 End of self-consistent calculation 419 420 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 421 422 -4.7635 7.1795 7.5039 7.5039 423 424 highest occupied level (ev): 7.5039 425 426! total energy = -14.44815429 Ry 427 Harris-Foulkes estimate = -14.44815429 Ry 428 estimated scf accuracy < 4.6E-10 Ry 429 430 convergence has been achieved in 3 iterations 431 432 Forces acting on atoms (cartesian axes, Ry/au): 433 434 atom 1 type 1 force = -0.02139523 -0.02139524 -0.02139522 435 atom 2 type 1 force = 0.02139523 0.02139524 0.02139522 436 437 Total force = 0.052407 Total SCF correction = 0.000005 438 439 Entering Dynamics: iteration = 4 440 time = 0.0039 pico-seconds 441 442 443ATOMIC_POSITIONS (alat) 444Si -0.123279545 -0.123279544 -0.123279546 445Si 0.123279545 0.123279544 0.123279546 446 447 448 kinetic energy (Ekin) = 0.00021593 Ry 449 temperature = 22.72853561 K 450 Ekin + Etot (const) = -14.44793836 Ry 451 452 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 453 454 Writing output data file pwscf.save 455 NEW-OLD atomic charge density approx. for the potential 456 457 total cpu time spent up to now is 0.2 secs 458 459 per-process dynamical memory: 0.9 Mb 460 461 Self-consistent Calculation 462 463 iteration # 1 ecut= 8.00 Ry beta= 0.70 464 Davidson diagonalization with overlap 465 ethr = 1.00E-06, avg # of iterations = 2.0 466 467 Threshold (ethr) on eigenvalues was too large: 468 Diagonalizing with lowered threshold 469 470 Davidson diagonalization with overlap 471 ethr = 5.75E-09, avg # of iterations = 2.0 472 473 total cpu time spent up to now is 0.2 secs 474 475 total energy = -14.44830656 Ry 476 Harris-Foulkes estimate = -14.44830655 Ry 477 estimated scf accuracy < 0.00000041 Ry 478 479 iteration # 2 ecut= 8.00 Ry beta= 0.70 480 Davidson diagonalization with overlap 481 ethr = 5.07E-09, avg # of iterations = 2.0 482 483 total cpu time spent up to now is 0.2 secs 484 485 total energy = -14.44830661 Ry 486 Harris-Foulkes estimate = -14.44830660 Ry 487 estimated scf accuracy < 0.00000003 Ry 488 489 iteration # 3 ecut= 8.00 Ry beta= 0.70 490 Davidson diagonalization with overlap 491 ethr = 4.23E-10, avg # of iterations = 1.0 492 493 total cpu time spent up to now is 0.2 secs 494 495 End of self-consistent calculation 496 497 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 498 499 -4.7632 7.1936 7.4967 7.4967 500 501 highest occupied level (ev): 7.4967 502 503! total energy = -14.44830661 Ry 504 Harris-Foulkes estimate = -14.44830661 Ry 505 estimated scf accuracy < 1.0E-09 Ry 506 507 convergence has been achieved in 3 iterations 508 509 Forces acting on atoms (cartesian axes, Ry/au): 510 511 atom 1 type 1 force = -0.01995830 -0.01995831 -0.01995829 512 atom 2 type 1 force = 0.01995830 0.01995831 0.01995829 513 514 Total force = 0.048888 Total SCF correction = 0.000006 515 516 Entering Dynamics: iteration = 5 517 time = 0.0048 pico-seconds 518 519 520ATOMIC_POSITIONS (alat) 521Si -0.123430776 -0.123430775 -0.123430777 522Si 0.123430776 0.123430775 0.123430777 523 524 525 kinetic energy (Ekin) = 0.00036754 Ry 526 temperature = 38.68668352 K 527 Ekin + Etot (const) = -14.44793907 Ry 528 529 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 530 531 Writing output data file pwscf.save 532 NEW-OLD atomic charge density approx. for the potential 533 534 total cpu time spent up to now is 0.3 secs 535 536 per-process dynamical memory: 0.9 Mb 537 538 Self-consistent Calculation 539 540 iteration # 1 ecut= 8.00 Ry beta= 0.70 541 Davidson diagonalization with overlap 542 ethr = 1.00E-06, avg # of iterations = 2.0 543 544 Threshold (ethr) on eigenvalues was too large: 545 Diagonalizing with lowered threshold 546 547 Davidson diagonalization with overlap 548 ethr = 9.05E-09, avg # of iterations = 2.0 549 550 total cpu time spent up to now is 0.3 secs 551 552 total energy = -14.44848262 Ry 553 Harris-Foulkes estimate = -14.44848261 Ry 554 estimated scf accuracy < 0.00000064 Ry 555 556 iteration # 2 ecut= 8.00 Ry beta= 0.70 557 Davidson diagonalization with overlap 558 ethr = 7.98E-09, avg # of iterations = 2.0 559 560 total cpu time spent up to now is 0.3 secs 561 562 total energy = -14.44848270 Ry 563 Harris-Foulkes estimate = -14.44848268 Ry 564 estimated scf accuracy < 0.00000005 Ry 565 566 iteration # 3 ecut= 8.00 Ry beta= 0.70 567 Davidson diagonalization with overlap 568 ethr = 6.64E-10, avg # of iterations = 1.0 569 570 total cpu time spent up to now is 0.3 secs 571 572 End of self-consistent calculation 573 574 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 575 576 -4.7629 7.2112 7.4877 7.4877 577 578 highest occupied level (ev): 7.4877 579 580! total energy = -14.44848270 Ry 581 Harris-Foulkes estimate = -14.44848270 Ry 582 estimated scf accuracy < 1.6E-09 Ry 583 584 convergence has been achieved in 3 iterations 585 586 Forces acting on atoms (cartesian axes, Ry/au): 587 588 atom 1 type 1 force = -0.01816349 -0.01816350 -0.01816348 589 atom 2 type 1 force = 0.01816349 0.01816350 0.01816348 590 591 Total force = 0.044491 Total SCF correction = 0.000008 592 593 Entering Dynamics: iteration = 6 594 time = 0.0058 pico-seconds 595 596 597ATOMIC_POSITIONS (alat) 598Si -0.123609887 -0.123609887 -0.123609889 599Si 0.123609887 0.123609887 0.123609889 600 601 602 kinetic energy (Ekin) = 0.00054281 Ry 603 temperature = 57.13505928 K 604 Ekin + Etot (const) = -14.44793989 Ry 605 606 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 607 608 Writing output data file pwscf.save 609 NEW-OLD atomic charge density approx. for the potential 610 611 total cpu time spent up to now is 0.3 secs 612 613 per-process dynamical memory: 0.9 Mb 614 615 Self-consistent Calculation 616 617 iteration # 1 ecut= 8.00 Ry beta= 0.70 618 Davidson diagonalization with overlap 619 ethr = 1.00E-06, avg # of iterations = 2.0 620 621 Threshold (ethr) on eigenvalues was too large: 622 Diagonalizing with lowered threshold 623 624 Davidson diagonalization with overlap 625 ethr = 1.27E-08, avg # of iterations = 2.0 626 627 total cpu time spent up to now is 0.3 secs 628 629 total energy = -14.44866976 Ry 630 Harris-Foulkes estimate = -14.44866974 Ry 631 estimated scf accuracy < 0.00000090 Ry 632 633 iteration # 2 ecut= 8.00 Ry beta= 0.70 634 Davidson diagonalization with overlap 635 ethr = 1.12E-08, avg # of iterations = 2.0 636 637 total cpu time spent up to now is 0.3 secs 638 639 total energy = -14.44866987 Ry 640 Harris-Foulkes estimate = -14.44866984 Ry 641 estimated scf accuracy < 0.00000007 Ry 642 643 iteration # 3 ecut= 8.00 Ry beta= 0.70 644 Davidson diagonalization with overlap 645 ethr = 9.29E-10, avg # of iterations = 1.0 646 647 total cpu time spent up to now is 0.3 secs 648 649 End of self-consistent calculation 650 651 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 652 653 -4.7625 7.2321 7.4770 7.4770 654 655 highest occupied level (ev): 7.4770 656 657! total energy = -14.44866987 Ry 658 Harris-Foulkes estimate = -14.44866987 Ry 659 estimated scf accuracy < 2.3E-09 Ry 660 661 convergence has been achieved in 3 iterations 662 663 Forces acting on atoms (cartesian axes, Ry/au): 664 665 atom 1 type 1 force = -0.01604808 -0.01604809 -0.01604806 666 atom 2 type 1 force = 0.01604808 0.01604809 0.01604806 667 668 Total force = 0.039310 Total SCF correction = 0.000010 669 670 Entering Dynamics: iteration = 7 671 time = 0.0068 pico-seconds 672 673 674ATOMIC_POSITIONS (alat) 675Si -0.123813632 -0.123813631 -0.123813633 676Si 0.123813632 0.123813631 0.123813633 677 678 679 kinetic energy (Ekin) = 0.00072910 Ry 680 temperature = 76.74374411 K 681 Ekin + Etot (const) = -14.44794077 Ry 682 683 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 684 685 Writing output data file pwscf.save 686 NEW-OLD atomic charge density approx. for the potential 687 688 total cpu time spent up to now is 0.4 secs 689 690 per-process dynamical memory: 0.9 Mb 691 692 Self-consistent Calculation 693 694 iteration # 1 ecut= 8.00 Ry beta= 0.70 695 Davidson diagonalization with overlap 696 ethr = 1.00E-06, avg # of iterations = 2.0 697 698 Threshold (ethr) on eigenvalues was too large: 699 Diagonalizing with lowered threshold 700 701 Davidson diagonalization with overlap 702 ethr = 1.64E-08, avg # of iterations = 2.0 703 704 total cpu time spent up to now is 0.4 secs 705 706 total energy = -14.44885459 Ry 707 Harris-Foulkes estimate = -14.44885457 Ry 708 estimated scf accuracy < 0.00000116 Ry 709 710 iteration # 2 ecut= 8.00 Ry beta= 0.70 711 Davidson diagonalization with overlap 712 ethr = 1.45E-08, avg # of iterations = 2.0 713 714 total cpu time spent up to now is 0.4 secs 715 716 total energy = -14.44885473 Ry 717 Harris-Foulkes estimate = -14.44885469 Ry 718 estimated scf accuracy < 0.00000010 Ry 719 720 iteration # 3 ecut= 8.00 Ry beta= 0.70 721 Davidson diagonalization with overlap 722 ethr = 1.20E-09, avg # of iterations = 1.0 723 724 total cpu time spent up to now is 0.4 secs 725 726 End of self-consistent calculation 727 728 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 729 730 -4.7622 7.2559 7.4649 7.4649 731 732 highest occupied level (ev): 7.4649 733 734! total energy = -14.44885473 Ry 735 Harris-Foulkes estimate = -14.44885473 Ry 736 estimated scf accuracy < 3.0E-09 Ry 737 738 convergence has been achieved in 3 iterations 739 740 Forces acting on atoms (cartesian axes, Ry/au): 741 742 atom 1 type 1 force = -0.01365506 -0.01365506 -0.01365503 743 atom 2 type 1 force = 0.01365506 0.01365506 0.01365503 744 745 Total force = 0.033448 Total SCF correction = 0.000011 746 747 Entering Dynamics: iteration = 8 748 time = 0.0077 pico-seconds 749 750 751ATOMIC_POSITIONS (alat) 752Si -0.124038336 -0.124038335 -0.124038338 753Si 0.124038336 0.124038335 0.124038338 754 755 756 kinetic energy (Ekin) = 0.00091309 Ry 757 temperature = 96.11022966 K 758 Ekin + Etot (const) = -14.44794164 Ry 759 760 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 761 762 Writing output data file pwscf.save 763 NEW-OLD atomic charge density approx. for the potential 764 765 total cpu time spent up to now is 0.4 secs 766 767 per-process dynamical memory: 0.9 Mb 768 769 Self-consistent Calculation 770 771 iteration # 1 ecut= 8.00 Ry beta= 0.70 772 Davidson diagonalization with overlap 773 ethr = 1.00E-06, avg # of iterations = 2.0 774 775 Threshold (ethr) on eigenvalues was too large: 776 Diagonalizing with lowered threshold 777 778 Davidson diagonalization with overlap 779 ethr = 1.82E-08, avg # of iterations = 1.0 780 781 total cpu time spent up to now is 0.4 secs 782 783 total energy = -14.44902401 Ry 784 Harris-Foulkes estimate = -14.44902400 Ry 785 estimated scf accuracy < 0.00000142 Ry 786 787 iteration # 2 ecut= 8.00 Ry beta= 0.70 788 Davidson diagonalization with overlap 789 ethr = 1.78E-08, avg # of iterations = 2.0 790 791 total cpu time spent up to now is 0.4 secs 792 793 total energy = -14.44902419 Ry 794 Harris-Foulkes estimate = -14.44902414 Ry 795 estimated scf accuracy < 0.00000012 Ry 796 797 iteration # 3 ecut= 8.00 Ry beta= 0.70 798 Davidson diagonalization with overlap 799 ethr = 1.46E-09, avg # of iterations = 1.0 800 801 total cpu time spent up to now is 0.4 secs 802 803 End of self-consistent calculation 804 805 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 806 807 -4.7618 7.2821 7.4516 7.4516 808 809 highest occupied level (ev): 7.4516 810 811! total energy = -14.44902420 Ry 812 Harris-Foulkes estimate = -14.44902419 Ry 813 estimated scf accuracy < 3.8E-09 Ry 814 815 convergence has been achieved in 3 iterations 816 817 Forces acting on atoms (cartesian axes, Ry/au): 818 819 atom 1 type 1 force = -0.01103242 -0.01103243 -0.01103239 820 atom 2 type 1 force = 0.01103242 0.01103243 0.01103239 821 822 Total force = 0.027024 Total SCF correction = 0.000012 823 824 Entering Dynamics: iteration = 9 825 time = 0.0087 pico-seconds 826 827 828ATOMIC_POSITIONS (alat) 829Si -0.124279974 -0.124279973 -0.124279976 830Si 0.124279974 0.124279973 0.124279976 831 832 833 kinetic energy (Ekin) = 0.00108175 Ry 834 temperature = 113.86286551 K 835 Ekin + Etot (const) = -14.44794245 Ry 836 837 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 838 839 Writing output data file pwscf.save 840 NEW-OLD atomic charge density approx. for the potential 841 842 total cpu time spent up to now is 0.5 secs 843 844 per-process dynamical memory: 0.9 Mb 845 846 Self-consistent Calculation 847 848 iteration # 1 ecut= 8.00 Ry beta= 0.70 849 Davidson diagonalization with overlap 850 ethr = 1.00E-06, avg # of iterations = 2.0 851 852 Threshold (ethr) on eigenvalues was too large: 853 Diagonalizing with lowered threshold 854 855 Davidson diagonalization with overlap 856 ethr = 2.11E-08, avg # of iterations = 1.0 857 858 total cpu time spent up to now is 0.5 secs 859 860 total energy = -14.44916618 Ry 861 Harris-Foulkes estimate = -14.44916618 Ry 862 estimated scf accuracy < 0.00000165 Ry 863 864 iteration # 2 ecut= 8.00 Ry beta= 0.70 865 Davidson diagonalization with overlap 866 ethr = 2.06E-08, avg # of iterations = 2.0 867 868 total cpu time spent up to now is 0.5 secs 869 870 total energy = -14.44916640 Ry 871 Harris-Foulkes estimate = -14.44916633 Ry 872 estimated scf accuracy < 0.00000013 Ry 873 874 iteration # 3 ecut= 8.00 Ry beta= 0.70 875 Davidson diagonalization with overlap 876 ethr = 1.68E-09, avg # of iterations = 1.0 877 878 total cpu time spent up to now is 0.5 secs 879 880 End of self-consistent calculation 881 882 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 883 884 -4.7616 7.3104 7.4373 7.4373 885 886 highest occupied level (ev): 7.4373 887 888! total energy = -14.44916640 Ry 889 Harris-Foulkes estimate = -14.44916640 Ry 890 estimated scf accuracy < 4.4E-09 Ry 891 892 convergence has been achieved in 3 iterations 893 894 Forces acting on atoms (cartesian axes, Ry/au): 895 896 atom 1 type 1 force = -0.00823045 -0.00823046 -0.00823042 897 atom 2 type 1 force = 0.00823045 0.00823046 0.00823042 898 899 Total force = 0.020160 Total SCF correction = 0.000013 900 901 Entering Dynamics: iteration = 10 902 time = 0.0097 pico-seconds 903 904 905ATOMIC_POSITIONS (alat) 906Si -0.124534245 -0.124534244 -0.124534247 907Si 0.124534245 0.124534244 0.124534247 908 909 910 kinetic energy (Ekin) = 0.00122327 Ry 911 temperature = 128.75902696 K 912 Ekin + Etot (const) = -14.44794313 Ry 913 914 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 915 916 Writing output data file pwscf.save 917 NEW-OLD atomic charge density approx. for the potential 918 919 total cpu time spent up to now is 0.5 secs 920 921 per-process dynamical memory: 0.9 Mb 922 923 Self-consistent Calculation 924 925 iteration # 1 ecut= 8.00 Ry beta= 0.70 926 Davidson diagonalization with overlap 927 ethr = 1.00E-06, avg # of iterations = 2.0 928 929 Threshold (ethr) on eigenvalues was too large: 930 Diagonalizing with lowered threshold 931 932 Davidson diagonalization with overlap 933 ethr = 2.34E-08, avg # of iterations = 1.0 934 935 total cpu time spent up to now is 0.5 secs 936 937 total energy = -14.44927131 Ry 938 Harris-Foulkes estimate = -14.44927130 Ry 939 estimated scf accuracy < 0.00000183 Ry 940 941 iteration # 2 ecut= 8.00 Ry beta= 0.70 942 Davidson diagonalization with overlap 943 ethr = 2.29E-08, avg # of iterations = 2.0 944 945 total cpu time spent up to now is 0.5 secs 946 947 total energy = -14.44927154 Ry 948 Harris-Foulkes estimate = -14.44927147 Ry 949 estimated scf accuracy < 0.00000015 Ry 950 951 iteration # 3 ecut= 8.00 Ry beta= 0.70 952 Davidson diagonalization with overlap 953 ethr = 1.85E-09, avg # of iterations = 1.0 954 955 total cpu time spent up to now is 0.5 secs 956 957 End of self-consistent calculation 958 959 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 960 961 -4.7614 7.3402 7.4223 7.4223 962 963 highest occupied level (ev): 7.4223 964 965! total energy = -14.44927155 Ry 966 Harris-Foulkes estimate = -14.44927154 Ry 967 estimated scf accuracy < 4.9E-09 Ry 968 969 convergence has been achieved in 3 iterations 970 971 Forces acting on atoms (cartesian axes, Ry/au): 972 973 atom 1 type 1 force = -0.00530258 -0.00530259 -0.00530255 974 atom 2 type 1 force = 0.00530258 0.00530259 0.00530255 975 976 Total force = 0.012989 Total SCF correction = 0.000014 977 978 Entering Dynamics: iteration = 11 979 time = 0.0106 pico-seconds 980 981 982ATOMIC_POSITIONS (alat) 983Si -0.124796655 -0.124796654 -0.124796658 984Si 0.124796655 0.124796654 0.124796658 985 986 987 kinetic energy (Ekin) = 0.00132789 Ry 988 temperature = 139.77173091 K 989 Ekin + Etot (const) = -14.44794365 Ry 990 991 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 992 993 Writing output data file pwscf.save 994 NEW-OLD atomic charge density approx. for the potential 995 996 total cpu time spent up to now is 0.6 secs 997 998 per-process dynamical memory: 0.9 Mb 999 1000 Self-consistent Calculation 1001 1002 iteration # 1 ecut= 8.00 Ry beta= 0.70 1003 Davidson diagonalization with overlap 1004 ethr = 1.00E-06, avg # of iterations = 2.0 1005 1006 Threshold (ethr) on eigenvalues was too large: 1007 Diagonalizing with lowered threshold 1008 1009 Davidson diagonalization with overlap 1010 ethr = 2.49E-08, avg # of iterations = 1.0 1011 1012 total cpu time spent up to now is 0.6 secs 1013 1014 total energy = -14.44933230 Ry 1015 Harris-Foulkes estimate = -14.44933231 Ry 1016 estimated scf accuracy < 0.00000196 Ry 1017 1018 iteration # 2 ecut= 8.00 Ry beta= 0.70 1019 Davidson diagonalization with overlap 1020 ethr = 2.44E-08, avg # of iterations = 2.0 1021 1022 total cpu time spent up to now is 0.6 secs 1023 1024 total energy = -14.44933255 Ry 1025 Harris-Foulkes estimate = -14.44933248 Ry 1026 estimated scf accuracy < 0.00000016 Ry 1027 1028 iteration # 3 ecut= 8.00 Ry beta= 0.70 1029 Davidson diagonalization with overlap 1030 ethr = 1.97E-09, avg # of iterations = 1.0 1031 1032 total cpu time spent up to now is 0.6 secs 1033 1034 End of self-consistent calculation 1035 1036 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1037 1038 -4.7613 7.3710 7.4068 7.4068 1039 1040 highest occupied level (ev): 7.4068 1041 1042! total energy = -14.44933256 Ry 1043 Harris-Foulkes estimate = -14.44933256 Ry 1044 estimated scf accuracy < 5.3E-09 Ry 1045 1046 convergence has been achieved in 3 iterations 1047 1048 Forces acting on atoms (cartesian axes, Ry/au): 1049 1050 atom 1 type 1 force = -0.00230281 -0.00230282 -0.00230278 1051 atom 2 type 1 force = 0.00230281 0.00230282 0.00230278 1052 1053 Total force = 0.005641 Total SCF correction = 0.000015 1054 1055 Entering Dynamics: iteration = 12 1056 time = 0.0116 pico-seconds 1057 1058 1059ATOMIC_POSITIONS (alat) 1060Si -0.125062601 -0.125062600 -0.125062603 1061Si 0.125062601 0.125062600 0.125062603 1062 1063 1064 kinetic energy (Ekin) = 0.00138858 Ry 1065 temperature = 146.15904026 K 1066 Ekin + Etot (const) = -14.44794398 Ry 1067 1068 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1069 1070 Writing output data file pwscf.save 1071 NEW-OLD atomic charge density approx. for the potential 1072 1073 total cpu time spent up to now is 0.7 secs 1074 1075 per-process dynamical memory: 0.9 Mb 1076 1077 Self-consistent Calculation 1078 1079 iteration # 1 ecut= 8.00 Ry beta= 0.70 1080 Davidson diagonalization with overlap 1081 ethr = 1.00E-06, avg # of iterations = 2.0 1082 1083 Threshold (ethr) on eigenvalues was too large: 1084 Diagonalizing with lowered threshold 1085 1086 Davidson diagonalization with overlap 1087 ethr = 2.56E-08, avg # of iterations = 1.0 1088 1089 total cpu time spent up to now is 0.7 secs 1090 1091 total energy = -14.44934526 Ry 1092 Harris-Foulkes estimate = -14.44934527 Ry 1093 estimated scf accuracy < 0.00000201 Ry 1094 1095 iteration # 2 ecut= 8.00 Ry beta= 0.70 1096 Davidson diagonalization with overlap 1097 ethr = 2.52E-08, avg # of iterations = 2.0 1098 1099 total cpu time spent up to now is 0.7 secs 1100 1101 total energy = -14.44934551 Ry 1102 Harris-Foulkes estimate = -14.44934544 Ry 1103 estimated scf accuracy < 0.00000016 Ry 1104 1105 iteration # 3 ecut= 8.00 Ry beta= 0.70 1106 Davidson diagonalization with overlap 1107 ethr = 2.01E-09, avg # of iterations = 1.0 1108 1109 total cpu time spent up to now is 0.7 secs 1110 1111 End of self-consistent calculation 1112 1113 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1114 1115 -4.7612 7.3911 7.3911 7.4023 1116 1117 highest occupied level (ev): 7.4023 1118 1119! total energy = -14.44934552 Ry 1120 Harris-Foulkes estimate = -14.44934552 Ry 1121 estimated scf accuracy < 5.5E-09 Ry 1122 1123 convergence has been achieved in 3 iterations 1124 1125 Forces acting on atoms (cartesian axes, Ry/au): 1126 1127 atom 1 type 1 force = 0.00071509 0.00071508 0.00071512 1128 atom 2 type 1 force = -0.00071509 -0.00071508 -0.00071512 1129 1130 Total force = 0.001752 Total SCF correction = 0.000015 1131 1132 Entering Dynamics: iteration = 13 1133 time = 0.0126 pico-seconds 1134 1135 1136ATOMIC_POSITIONS (alat) 1137Si -0.125327448 -0.125327447 -0.125327451 1138Si 0.125327448 0.125327447 0.125327451 1139 1140 1141 kinetic energy (Ekin) = 0.00140142 Ry 1142 temperature = 147.51046507 K 1143 Ekin + Etot (const) = -14.44794411 Ry 1144 1145 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1146 1147 Writing output data file pwscf.save 1148 NEW-OLD atomic charge density approx. for the potential 1149 1150 total cpu time spent up to now is 0.7 secs 1151 1152 per-process dynamical memory: 0.9 Mb 1153 1154 Self-consistent Calculation 1155 1156 iteration # 1 ecut= 8.00 Ry beta= 0.70 1157 Davidson diagonalization with overlap 1158 ethr = 1.00E-06, avg # of iterations = 2.0 1159 1160 Threshold (ethr) on eigenvalues was too large: 1161 Diagonalizing with lowered threshold 1162 1163 Davidson diagonalization with overlap 1164 ethr = 2.55E-08, avg # of iterations = 1.0 1165 1166 total cpu time spent up to now is 0.7 secs 1167 1168 total energy = -14.44930963 Ry 1169 Harris-Foulkes estimate = -14.44930964 Ry 1170 estimated scf accuracy < 0.00000200 Ry 1171 1172 iteration # 2 ecut= 8.00 Ry beta= 0.70 1173 Davidson diagonalization with overlap 1174 ethr = 2.50E-08, avg # of iterations = 2.0 1175 1176 total cpu time spent up to now is 0.7 secs 1177 1178 total energy = -14.44930988 Ry 1179 Harris-Foulkes estimate = -14.44930981 Ry 1180 estimated scf accuracy < 0.00000016 Ry 1181 1182 iteration # 3 ecut= 8.00 Ry beta= 0.70 1183 Davidson diagonalization with overlap 1184 ethr = 1.98E-09, avg # of iterations = 1.0 1185 1186 total cpu time spent up to now is 0.7 secs 1187 1188 End of self-consistent calculation 1189 1190 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1191 1192 -4.7613 7.3756 7.3756 7.4335 1193 1194 highest occupied level (ev): 7.4335 1195 1196! total energy = -14.44930989 Ry 1197 Harris-Foulkes estimate = -14.44930989 Ry 1198 estimated scf accuracy < 5.5E-09 Ry 1199 1200 convergence has been achieved in 3 iterations 1201 1202 Forces acting on atoms (cartesian axes, Ry/au): 1203 1204 atom 1 type 1 force = 0.00369858 0.00369857 0.00369861 1205 atom 2 type 1 force = -0.00369858 -0.00369857 -0.00369861 1206 1207 Total force = 0.009060 Total SCF correction = 0.000015 1208 1209 Entering Dynamics: iteration = 14 1210 time = 0.0135 pico-seconds 1211 1212 1213ATOMIC_POSITIONS (alat) 1214Si -0.125586619 -0.125586618 -0.125586621 1215Si 0.125586619 0.125586618 0.125586621 1216 1217 1218 kinetic energy (Ekin) = 0.00136587 Ry 1219 temperature = 143.76900289 K 1220 Ekin + Etot (const) = -14.44794402 Ry 1221 1222 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1223 1224 Writing output data file pwscf.save 1225 NEW-OLD atomic charge density approx. for the potential 1226 1227 total cpu time spent up to now is 0.8 secs 1228 1229 per-process dynamical memory: 0.9 Mb 1230 1231 Self-consistent Calculation 1232 1233 iteration # 1 ecut= 8.00 Ry beta= 0.70 1234 Davidson diagonalization with overlap 1235 ethr = 1.00E-06, avg # of iterations = 2.0 1236 1237 Threshold (ethr) on eigenvalues was too large: 1238 Diagonalizing with lowered threshold 1239 1240 Davidson diagonalization with overlap 1241 ethr = 2.44E-08, avg # of iterations = 1.0 1242 1243 total cpu time spent up to now is 0.8 secs 1244 1245 total energy = -14.44922821 Ry 1246 Harris-Foulkes estimate = -14.44922823 Ry 1247 estimated scf accuracy < 0.00000192 Ry 1248 1249 iteration # 2 ecut= 8.00 Ry beta= 0.70 1250 Davidson diagonalization with overlap 1251 ethr = 2.40E-08, avg # of iterations = 2.0 1252 1253 total cpu time spent up to now is 0.8 secs 1254 1255 total energy = -14.44922846 Ry 1256 Harris-Foulkes estimate = -14.44922839 Ry 1257 estimated scf accuracy < 0.00000015 Ry 1258 1259 iteration # 3 ecut= 8.00 Ry beta= 0.70 1260 Davidson diagonalization with overlap 1261 ethr = 1.89E-09, avg # of iterations = 1.0 1262 1263 total cpu time spent up to now is 0.8 secs 1264 1265 End of self-consistent calculation 1266 1267 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1268 1269 -4.7615 7.3604 7.3604 7.4641 1270 1271 highest occupied level (ev): 7.4641 1272 1273! total energy = -14.44922847 Ry 1274 Harris-Foulkes estimate = -14.44922846 Ry 1275 estimated scf accuracy < 5.3E-09 Ry 1276 1277 convergence has been achieved in 3 iterations 1278 1279 Forces acting on atoms (cartesian axes, Ry/au): 1280 1281 atom 1 type 1 force = 0.00659721 0.00659720 0.00659724 1282 atom 2 type 1 force = -0.00659721 -0.00659720 -0.00659724 1283 1284 Total force = 0.016160 Total SCF correction = 0.000015 1285 1286 Entering Dynamics: iteration = 15 1287 time = 0.0145 pico-seconds 1288 1289 1290ATOMIC_POSITIONS (alat) 1291Si -0.125835663 -0.125835662 -0.125835665 1292Si 0.125835663 0.125835662 0.125835665 1293 1294 1295 kinetic energy (Ekin) = 0.00128473 Ry 1296 temperature = 135.22811469 K 1297 Ekin + Etot (const) = -14.44794374 Ry 1298 1299 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1300 1301 Writing output data file pwscf.save 1302 NEW-OLD atomic charge density approx. for the potential 1303 1304 total cpu time spent up to now is 0.8 secs 1305 1306 per-process dynamical memory: 0.9 Mb 1307 1308 Self-consistent Calculation 1309 1310 iteration # 1 ecut= 8.00 Ry beta= 0.70 1311 Davidson diagonalization with overlap 1312 ethr = 1.00E-06, avg # of iterations = 2.0 1313 1314 Threshold (ethr) on eigenvalues was too large: 1315 Diagonalizing with lowered threshold 1316 1317 Davidson diagonalization with overlap 1318 ethr = 2.26E-08, avg # of iterations = 1.0 1319 1320 total cpu time spent up to now is 0.8 secs 1321 1322 total energy = -14.44910691 Ry 1323 Harris-Foulkes estimate = -14.44910693 Ry 1324 estimated scf accuracy < 0.00000178 Ry 1325 1326 iteration # 2 ecut= 8.00 Ry beta= 0.70 1327 Davidson diagonalization with overlap 1328 ethr = 2.22E-08, avg # of iterations = 2.0 1329 1330 total cpu time spent up to now is 0.8 secs 1331 1332 total energy = -14.44910714 Ry 1333 Harris-Foulkes estimate = -14.44910707 Ry 1334 estimated scf accuracy < 0.00000014 Ry 1335 1336 iteration # 3 ecut= 8.00 Ry beta= 0.70 1337 Davidson diagonalization with overlap 1338 ethr = 1.74E-09, avg # of iterations = 1.0 1339 1340 total cpu time spent up to now is 0.8 secs 1341 1342 End of self-consistent calculation 1343 1344 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1345 1346 -4.7617 7.3458 7.3458 7.4936 1347 1348 highest occupied level (ev): 7.4936 1349 1350! total energy = -14.44910714 Ry 1351 Harris-Foulkes estimate = -14.44910714 Ry 1352 estimated scf accuracy < 4.9E-09 Ry 1353 1354 convergence has been achieved in 3 iterations 1355 1356 Forces acting on atoms (cartesian axes, Ry/au): 1357 1358 atom 1 type 1 force = 0.00936336 0.00936335 0.00936339 1359 atom 2 type 1 force = -0.00936336 -0.00936335 -0.00936339 1360 1361 Total force = 0.022935 Total SCF correction = 0.000015 1362 1363 Entering Dynamics: iteration = 16 1364 time = 0.0155 pico-seconds 1365 1366 1367ATOMIC_POSITIONS (alat) 1368Si -0.126070335 -0.126070334 -0.126070337 1369Si 0.126070335 0.126070334 0.126070337 1370 1371 1372 kinetic energy (Ekin) = 0.00116385 Ry 1373 temperature = 122.50495140 K 1374 Ekin + Etot (const) = -14.44794329 Ry 1375 1376 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1377 1378 Writing output data file pwscf.save 1379 NEW-OLD atomic charge density approx. for the potential 1380 1381 total cpu time spent up to now is 0.8 secs 1382 1383 per-process dynamical memory: 0.9 Mb 1384 1385 Self-consistent Calculation 1386 1387 iteration # 1 ecut= 8.00 Ry beta= 0.70 1388 Davidson diagonalization with overlap 1389 ethr = 1.00E-06, avg # of iterations = 2.0 1390 1391 Threshold (ethr) on eigenvalues was too large: 1392 Diagonalizing with lowered threshold 1393 1394 Davidson diagonalization with overlap 1395 ethr = 2.01E-08, avg # of iterations = 1.0 1396 1397 total cpu time spent up to now is 0.8 secs 1398 1399 total energy = -14.44895422 Ry 1400 Harris-Foulkes estimate = -14.44895425 Ry 1401 estimated scf accuracy < 0.00000158 Ry 1402 1403 iteration # 2 ecut= 8.00 Ry beta= 0.70 1404 Davidson diagonalization with overlap 1405 ethr = 1.98E-08, avg # of iterations = 2.0 1406 1407 total cpu time spent up to now is 0.8 secs 1408 1409 total energy = -14.44895443 Ry 1410 Harris-Foulkes estimate = -14.44895437 Ry 1411 estimated scf accuracy < 0.00000012 Ry 1412 1413 iteration # 3 ecut= 8.00 Ry beta= 0.70 1414 Davidson diagonalization with overlap 1415 ethr = 1.54E-09, avg # of iterations = 1.0 1416 1417 total cpu time spent up to now is 0.9 secs 1418 1419 End of self-consistent calculation 1420 1421 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1422 1423 -4.7620 7.3321 7.3321 7.5213 1424 1425 highest occupied level (ev): 7.5213 1426 1427! total energy = -14.44895443 Ry 1428 Harris-Foulkes estimate = -14.44895443 Ry 1429 estimated scf accuracy < 4.4E-09 Ry 1430 1431 convergence has been achieved in 3 iterations 1432 1433 Forces acting on atoms (cartesian axes, Ry/au): 1434 1435 atom 1 type 1 force = 0.01195285 0.01195284 0.01195288 1436 atom 2 type 1 force = -0.01195285 -0.01195284 -0.01195288 1437 1438 Total force = 0.029278 Total SCF correction = 0.000014 1439 1440 Entering Dynamics: iteration = 17 1441 time = 0.0164 pico-seconds 1442 1443 1444ATOMIC_POSITIONS (alat) 1445Si -0.126286660 -0.126286659 -0.126286662 1446Si 0.126286660 0.126286659 0.126286662 1447 1448 1449 kinetic energy (Ekin) = 0.00101173 Ry 1450 temperature = 106.49266031 K 1451 Ekin + Etot (const) = -14.44794271 Ry 1452 1453 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1454 1455 Writing output data file pwscf.save 1456 NEW-OLD atomic charge density approx. for the potential 1457 1458 total cpu time spent up to now is 0.9 secs 1459 1460 per-process dynamical memory: 0.9 Mb 1461 1462 Self-consistent Calculation 1463 1464 iteration # 1 ecut= 8.00 Ry beta= 0.70 1465 Davidson diagonalization with overlap 1466 ethr = 1.00E-06, avg # of iterations = 2.0 1467 1468 Threshold (ethr) on eigenvalues was too large: 1469 Diagonalizing with lowered threshold 1470 1471 Davidson diagonalization with overlap 1472 ethr = 1.71E-08, avg # of iterations = 1.0 1473 1474 total cpu time spent up to now is 0.9 secs 1475 1476 total energy = -14.44878070 Ry 1477 Harris-Foulkes estimate = -14.44878073 Ry 1478 estimated scf accuracy < 0.00000135 Ry 1479 1480 iteration # 2 ecut= 8.00 Ry beta= 0.70 1481 Davidson diagonalization with overlap 1482 ethr = 1.68E-08, avg # of iterations = 2.0 1483 1484 total cpu time spent up to now is 0.9 secs 1485 1486 total energy = -14.44878088 Ry 1487 Harris-Foulkes estimate = -14.44878083 Ry 1488 estimated scf accuracy < 0.00000010 Ry 1489 1490 iteration # 3 ecut= 8.00 Ry beta= 0.70 1491 Davidson diagonalization with overlap 1492 ethr = 1.30E-09, avg # of iterations = 1.0 1493 1494 total cpu time spent up to now is 0.9 secs 1495 1496 End of self-consistent calculation 1497 1498 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1499 1500 -4.7623 7.3195 7.3195 7.5470 1501 1502 highest occupied level (ev): 7.5470 1503 1504! total energy = -14.44878088 Ry 1505 Harris-Foulkes estimate = -14.44878088 Ry 1506 estimated scf accuracy < 3.8E-09 Ry 1507 1508 convergence has been achieved in 3 iterations 1509 1510 Forces acting on atoms (cartesian axes, Ry/au): 1511 1512 atom 1 type 1 force = 0.01432542 0.01432541 0.01432544 1513 atom 2 type 1 force = -0.01432542 -0.01432541 -0.01432544 1514 1515 Total force = 0.035090 Total SCF correction = 0.000013 1516 1517 Entering Dynamics: iteration = 18 1518 time = 0.0174 pico-seconds 1519 1520 1521ATOMIC_POSITIONS (alat) 1522Si -0.126480996 -0.126480995 -0.126480998 1523Si 0.126480996 0.126480995 0.126480998 1524 1525 1526 kinetic energy (Ekin) = 0.00083885 Ry 1527 temperature = 88.29578400 K 1528 Ekin + Etot (const) = -14.44794203 Ry 1529 1530 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1531 1532 Writing output data file pwscf.save 1533 NEW-OLD atomic charge density approx. for the potential 1534 1535 total cpu time spent up to now is 0.9 secs 1536 1537 per-process dynamical memory: 0.9 Mb 1538 1539 Self-consistent Calculation 1540 1541 iteration # 1 ecut= 8.00 Ry beta= 0.70 1542 Davidson diagonalization with overlap 1543 ethr = 1.00E-06, avg # of iterations = 2.0 1544 1545 Threshold (ethr) on eigenvalues was too large: 1546 Diagonalizing with lowered threshold 1547 1548 Davidson diagonalization with overlap 1549 ethr = 1.52E-08, avg # of iterations = 2.0 1550 1551 total cpu time spent up to now is 0.9 secs 1552 1553 total energy = -14.44859817 Ry 1554 Harris-Foulkes estimate = -14.44859818 Ry 1555 estimated scf accuracy < 0.00000108 Ry 1556 1557 iteration # 2 ecut= 8.00 Ry beta= 0.70 1558 Davidson diagonalization with overlap 1559 ethr = 1.36E-08, avg # of iterations = 2.0 1560 1561 total cpu time spent up to now is 0.9 secs 1562 1563 total energy = -14.44859830 Ry 1564 Harris-Foulkes estimate = -14.44859826 Ry 1565 estimated scf accuracy < 0.00000008 Ry 1566 1567 iteration # 3 ecut= 8.00 Ry beta= 0.70 1568 Davidson diagonalization with overlap 1569 ethr = 1.04E-09, avg # of iterations = 1.0 1570 1571 total cpu time spent up to now is 0.9 secs 1572 1573 End of self-consistent calculation 1574 1575 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1576 1577 -4.7626 7.3082 7.3082 7.5700 1578 1579 highest occupied level (ev): 7.5700 1580 1581! total energy = -14.44859831 Ry 1582 Harris-Foulkes estimate = -14.44859830 Ry 1583 estimated scf accuracy < 3.0E-09 Ry 1584 1585 convergence has been achieved in 3 iterations 1586 1587 Forces acting on atoms (cartesian axes, Ry/au): 1588 1589 atom 1 type 1 force = 0.01644543 0.01644542 0.01644545 1590 atom 2 type 1 force = -0.01644543 -0.01644542 -0.01644545 1591 1592 Total force = 0.040283 Total SCF correction = 0.000012 1593 1594 Entering Dynamics: iteration = 19 1595 time = 0.0184 pico-seconds 1596 1597 1598ATOMIC_POSITIONS (alat) 1599Si -0.126650089 -0.126650088 -0.126650091 1600Si 0.126650089 0.126650088 0.126650091 1601 1602 1603 kinetic energy (Ekin) = 0.00065699 Ry 1604 temperature = 69.15337878 K 1605 Ekin + Etot (const) = -14.44794132 Ry 1606 1607 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1608 1609 Writing output data file pwscf.save 1610 NEW-OLD atomic charge density approx. for the potential 1611 1612 total cpu time spent up to now is 1.0 secs 1613 1614 per-process dynamical memory: 0.9 Mb 1615 1616 Self-consistent Calculation 1617 1618 iteration # 1 ecut= 8.00 Ry beta= 0.70 1619 Davidson diagonalization with overlap 1620 ethr = 1.00E-06, avg # of iterations = 2.0 1621 1622 Threshold (ethr) on eigenvalues was too large: 1623 Diagonalizing with lowered threshold 1624 1625 Davidson diagonalization with overlap 1626 ethr = 1.15E-08, avg # of iterations = 2.0 1627 1628 total cpu time spent up to now is 1.0 secs 1629 1630 total energy = -14.44841891 Ry 1631 Harris-Foulkes estimate = -14.44841893 Ry 1632 estimated scf accuracy < 0.00000082 Ry 1633 1634 iteration # 2 ecut= 8.00 Ry beta= 0.70 1635 Davidson diagonalization with overlap 1636 ethr = 1.03E-08, avg # of iterations = 2.0 1637 1638 total cpu time spent up to now is 1.0 secs 1639 1640 total energy = -14.44841902 Ry 1641 Harris-Foulkes estimate = -14.44841899 Ry 1642 estimated scf accuracy < 0.00000006 Ry 1643 1644 iteration # 3 ecut= 8.00 Ry beta= 0.70 1645 Davidson diagonalization with overlap 1646 ethr = 7.84E-10, avg # of iterations = 1.0 1647 1648 total cpu time spent up to now is 1.0 secs 1649 1650 End of self-consistent calculation 1651 1652 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1653 1654 -4.7630 7.2984 7.2984 7.5901 1655 1656 highest occupied level (ev): 7.5901 1657 1658! total energy = -14.44841902 Ry 1659 Harris-Foulkes estimate = -14.44841902 Ry 1660 estimated scf accuracy < 2.2E-09 Ry 1661 1662 convergence has been achieved in 3 iterations 1663 1664 Forces acting on atoms (cartesian axes, Ry/au): 1665 1666 atom 1 type 1 force = 0.01828073 0.01828072 0.01828075 1667 atom 2 type 1 force = -0.01828073 -0.01828072 -0.01828075 1668 1669 Total force = 0.044778 Total SCF correction = 0.000010 1670 1671 Entering Dynamics: iteration = 20 1672 time = 0.0194 pico-seconds 1673 1674 1675ATOMIC_POSITIONS (alat) 1676Si -0.126791123 -0.126791122 -0.126791124 1677Si 0.126791123 0.126791122 0.126791124 1678 1679 1680 kinetic energy (Ekin) = 0.00047841 Ry 1681 temperature = 50.35605953 K 1682 Ekin + Etot (const) = -14.44794061 Ry 1683 1684 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1685 1686 Writing output data file pwscf.save 1687 NEW-OLD atomic charge density approx. for the potential 1688 1689 total cpu time spent up to now is 1.0 secs 1690 1691 per-process dynamical memory: 0.9 Mb 1692 1693 Self-consistent Calculation 1694 1695 iteration # 1 ecut= 8.00 Ry beta= 0.70 1696 Davidson diagonalization with overlap 1697 ethr = 1.00E-06, avg # of iterations = 2.0 1698 1699 Threshold (ethr) on eigenvalues was too large: 1700 Diagonalizing with lowered threshold 1701 1702 Davidson diagonalization with overlap 1703 ethr = 8.00E-09, avg # of iterations = 2.0 1704 1705 total cpu time spent up to now is 1.0 secs 1706 1707 total energy = -14.44825493 Ry 1708 Harris-Foulkes estimate = -14.44825495 Ry 1709 estimated scf accuracy < 0.00000057 Ry 1710 1711 iteration # 2 ecut= 8.00 Ry beta= 0.70 1712 Davidson diagonalization with overlap 1713 ethr = 7.15E-09, avg # of iterations = 2.0 1714 1715 total cpu time spent up to now is 1.0 secs 1716 1717 total energy = -14.44825501 Ry 1718 Harris-Foulkes estimate = -14.44825499 Ry 1719 estimated scf accuracy < 0.00000004 Ry 1720 1721 iteration # 3 ecut= 8.00 Ry beta= 0.70 1722 Davidson diagonalization with overlap 1723 ethr = 5.44E-10, avg # of iterations = 1.0 1724 1725 total cpu time spent up to now is 1.0 secs 1726 1727 End of self-consistent calculation 1728 1729 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1730 1731 -4.7633 7.2902 7.2902 7.6069 1732 1733 highest occupied level (ev): 7.6069 1734 1735! total energy = -14.44825501 Ry 1736 Harris-Foulkes estimate = -14.44825501 Ry 1737 estimated scf accuracy < 1.6E-09 Ry 1738 1739 convergence has been achieved in 3 iterations 1740 1741 Forces acting on atoms (cartesian axes, Ry/au): 1742 1743 atom 1 type 1 force = 0.01980505 0.01980504 0.01980506 1744 atom 2 type 1 force = -0.01980505 -0.01980504 -0.01980506 1745 1746 Total force = 0.048512 Total SCF correction = 0.000009 1747 1748 Entering Dynamics: iteration = 21 1749 time = 0.0203 pico-seconds 1750 1751 1752ATOMIC_POSITIONS (alat) 1753Si -0.126901757 -0.126901756 -0.126901758 1754Si 0.126901757 0.126901756 0.126901758 1755 1756 1757 kinetic energy (Ekin) = 0.00031504 Ry 1758 temperature = 33.16093782 K 1759 Ekin + Etot (const) = -14.44793996 Ry 1760 1761 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1762 1763 Writing output data file pwscf.save 1764 NEW-OLD atomic charge density approx. for the potential 1765 1766 total cpu time spent up to now is 1.1 secs 1767 1768 per-process dynamical memory: 0.9 Mb 1769 1770 Self-consistent Calculation 1771 1772 iteration # 1 ecut= 8.00 Ry beta= 0.70 1773 Davidson diagonalization with overlap 1774 ethr = 1.00E-06, avg # of iterations = 2.0 1775 1776 Threshold (ethr) on eigenvalues was too large: 1777 Diagonalizing with lowered threshold 1778 1779 Davidson diagonalization with overlap 1780 ethr = 4.94E-09, avg # of iterations = 2.0 1781 1782 total cpu time spent up to now is 1.1 secs 1783 1784 total energy = -14.44811712 Ry 1785 Harris-Foulkes estimate = -14.44811713 Ry 1786 estimated scf accuracy < 0.00000035 Ry 1787 1788 iteration # 2 ecut= 8.00 Ry beta= 0.70 1789 Davidson diagonalization with overlap 1790 ethr = 4.43E-09, avg # of iterations = 2.0 1791 1792 total cpu time spent up to now is 1.1 secs 1793 1794 total energy = -14.44811717 Ry 1795 Harris-Foulkes estimate = -14.44811716 Ry 1796 estimated scf accuracy < 0.00000003 Ry 1797 1798 iteration # 3 ecut= 8.00 Ry beta= 0.70 1799 Davidson diagonalization with overlap 1800 ethr = 3.39E-10, avg # of iterations = 1.0 1801 1802 total cpu time spent up to now is 1.1 secs 1803 1804 End of self-consistent calculation 1805 1806 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1807 1808 -4.7635 7.2838 7.2838 7.6200 1809 1810 highest occupied level (ev): 7.6200 1811 1812! total energy = -14.44811717 Ry 1813 Harris-Foulkes estimate = -14.44811717 Ry 1814 estimated scf accuracy < 1.0E-09 Ry 1815 1816 convergence has been achieved in 3 iterations 1817 1818 Forces acting on atoms (cartesian axes, Ry/au): 1819 1820 atom 1 type 1 force = 0.02099671 0.02099671 0.02099673 1821 atom 2 type 1 force = -0.02099671 -0.02099671 -0.02099673 1822 1823 Total force = 0.051431 Total SCF correction = 0.000007 1824 1825 Entering Dynamics: iteration = 22 1826 time = 0.0213 pico-seconds 1827 1828 1829ATOMIC_POSITIONS (alat) 1830Si -0.126980162 -0.126980162 -0.126980163 1831Si 0.126980162 0.126980162 0.126980163 1832 1833 1834 kinetic energy (Ekin) = 0.00017775 Ry 1835 temperature = 18.71008724 K 1836 Ekin + Etot (const) = -14.44793942 Ry 1837 1838 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1839 1840 Writing output data file pwscf.save 1841 NEW-OLD atomic charge density approx. for the potential 1842 1843 total cpu time spent up to now is 1.1 secs 1844 1845 per-process dynamical memory: 0.9 Mb 1846 1847 Self-consistent Calculation 1848 1849 iteration # 1 ecut= 8.00 Ry beta= 0.70 1850 Davidson diagonalization with overlap 1851 ethr = 1.00E-06, avg # of iterations = 1.0 1852 1853 Threshold (ethr) on eigenvalues was too large: 1854 Diagonalizing with lowered threshold 1855 1856 Davidson diagonalization with overlap 1857 ethr = 2.82E-09, avg # of iterations = 2.0 1858 1859 total cpu time spent up to now is 1.1 secs 1860 1861 total energy = -14.44801459 Ry 1862 Harris-Foulkes estimate = -14.44801459 Ry 1863 estimated scf accuracy < 0.00000018 Ry 1864 1865 iteration # 2 ecut= 8.00 Ry beta= 0.70 1866 Davidson diagonalization with overlap 1867 ethr = 2.19E-09, avg # of iterations = 2.0 1868 1869 total cpu time spent up to now is 1.1 secs 1870 1871 total energy = -14.44801461 Ry 1872 Harris-Foulkes estimate = -14.44801461 Ry 1873 estimated scf accuracy < 0.00000001 Ry 1874 1875 iteration # 3 ecut= 8.00 Ry beta= 0.70 1876 Davidson diagonalization with overlap 1877 ethr = 1.66E-10, avg # of iterations = 1.0 1878 1879 total cpu time spent up to now is 1.1 secs 1880 1881 End of self-consistent calculation 1882 1883 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1884 1885 -4.7637 7.2793 7.2793 7.6293 1886 1887 highest occupied level (ev): 7.6293 1888 1889! total energy = -14.44801461 Ry 1890 Harris-Foulkes estimate = -14.44801461 Ry 1891 estimated scf accuracy < 4.4E-10 Ry 1892 1893 convergence has been achieved in 3 iterations 1894 1895 Forces acting on atoms (cartesian axes, Ry/au): 1896 1897 atom 1 type 1 force = 0.02183879 0.02183878 0.02183880 1898 atom 2 type 1 force = -0.02183879 -0.02183878 -0.02183880 1899 1900 Total force = 0.053494 Total SCF correction = 0.000005 1901 1902 Entering Dynamics: iteration = 23 1903 time = 0.0223 pico-seconds 1904 1905 1906ATOMIC_POSITIONS (alat) 1907Si -0.127025046 -0.127025046 -0.127025046 1908Si 0.127025046 0.127025046 0.127025046 1909 1910 1911 kinetic energy (Ekin) = 0.00007561 Ry 1912 temperature = 7.95831966 K 1913 Ekin + Etot (const) = -14.44793900 Ry 1914 1915 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1916 1917 Writing output data file pwscf.save 1918 NEW-OLD atomic charge density approx. for the potential 1919 1920 total cpu time spent up to now is 1.2 secs 1921 1922 per-process dynamical memory: 0.9 Mb 1923 1924 Self-consistent Calculation 1925 1926 iteration # 1 ecut= 8.00 Ry beta= 0.70 1927 Davidson diagonalization with overlap 1928 ethr = 1.00E-06, avg # of iterations = 1.0 1929 1930 Threshold (ethr) on eigenvalues was too large: 1931 Diagonalizing with lowered threshold 1932 1933 Davidson diagonalization with overlap 1934 ethr = 9.23E-10, avg # of iterations = 2.0 1935 1936 total cpu time spent up to now is 1.2 secs 1937 1938 total energy = -14.44795408 Ry 1939 Harris-Foulkes estimate = -14.44795408 Ry 1940 estimated scf accuracy < 0.00000006 Ry 1941 1942 iteration # 2 ecut= 8.00 Ry beta= 0.70 1943 Davidson diagonalization with overlap 1944 ethr = 7.18E-10, avg # of iterations = 2.0 1945 1946 total cpu time spent up to now is 1.2 secs 1947 1948 End of self-consistent calculation 1949 1950 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 1951 1952 -4.7638 7.2767 7.2767 7.6347 1953 1954 highest occupied level (ev): 7.6347 1955 1956! total energy = -14.44795409 Ry 1957 Harris-Foulkes estimate = -14.44795408 Ry 1958 estimated scf accuracy < 4.3E-09 Ry 1959 1960 convergence has been achieved in 2 iterations 1961 1962 Forces acting on atoms (cartesian axes, Ry/au): 1963 1964 atom 1 type 1 force = 0.02232278 0.02232277 0.02232278 1965 atom 2 type 1 force = -0.02232278 -0.02232277 -0.02232278 1966 1967 Total force = 0.054679 Total SCF correction = 0.000011 1968 1969 Entering Dynamics: iteration = 24 1970 time = 0.0232 pico-seconds 1971 1972 1973ATOMIC_POSITIONS (alat) 1974Si -0.127035666 -0.127035666 -0.127035666 1975Si 0.127035666 0.127035666 0.127035666 1976 1977 1978 kinetic energy (Ekin) = 0.00001532 Ry 1979 temperature = 1.61292322 K 1980 Ekin + Etot (const) = -14.44793876 Ry 1981 1982 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 1983 1984 Writing output data file pwscf.save 1985 NEW-OLD atomic charge density approx. for the potential 1986 1987 total cpu time spent up to now is 1.2 secs 1988 1989 per-process dynamical memory: 0.9 Mb 1990 1991 Self-consistent Calculation 1992 1993 iteration # 1 ecut= 8.00 Ry beta= 0.70 1994 Davidson diagonalization with overlap 1995 ethr = 1.00E-06, avg # of iterations = 1.0 1996 1997 Threshold (ethr) on eigenvalues was too large: 1998 Diagonalizing with lowered threshold 1999 2000 Davidson diagonalization with overlap 2001 ethr = 5.03E-11, avg # of iterations = 2.0 2002 2003 total cpu time spent up to now is 1.2 secs 2004 2005 End of self-consistent calculation 2006 2007 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2008 2009 -4.7638 7.2761 7.2761 7.6358 2010 2011 highest occupied level (ev): 7.6358 2012 2013! total energy = -14.44793957 Ry 2014 Harris-Foulkes estimate = -14.44793957 Ry 2015 estimated scf accuracy < 3.1E-09 Ry 2016 2017 convergence has been achieved in 1 iterations 2018 2019 Forces acting on atoms (cartesian axes, Ry/au): 2020 2021 atom 1 type 1 force = 0.02243314 0.02243313 0.02243314 2022 atom 2 type 1 force = -0.02243314 -0.02243313 -0.02243314 2023 2024 Total force = 0.054950 Total SCF correction = 0.000017 2025 2026 Entering Dynamics: iteration = 25 2027 time = 0.0242 pico-seconds 2028 2029 2030ATOMIC_POSITIONS (alat) 2031Si -0.127011852 -0.127011852 -0.127011852 2032Si 0.127011852 0.127011852 0.127011852 2033 2034 2035 kinetic energy (Ekin) = 0.00000087 Ry 2036 temperature = 0.09114712 K 2037 Ekin + Etot (const) = -14.44793871 Ry 2038 2039 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2040 2041 Writing output data file pwscf.save 2042 NEW-OLD atomic charge density approx. for the potential 2043 2044 total cpu time spent up to now is 1.3 secs 2045 2046 per-process dynamical memory: 0.9 Mb 2047 2048 Self-consistent Calculation 2049 2050 iteration # 1 ecut= 8.00 Ry beta= 0.70 2051 Davidson diagonalization with overlap 2052 ethr = 1.00E-06, avg # of iterations = 1.0 2053 2054 Threshold (ethr) on eigenvalues was too large: 2055 Diagonalizing with lowered threshold 2056 2057 Davidson diagonalization with overlap 2058 ethr = 2.90E-10, avg # of iterations = 2.0 2059 2060 total cpu time spent up to now is 1.3 secs 2061 2062 total energy = -14.44797201 Ry 2063 Harris-Foulkes estimate = -14.44797202 Ry 2064 estimated scf accuracy < 0.00000002 Ry 2065 2066 iteration # 2 ecut= 8.00 Ry beta= 0.70 2067 Davidson diagonalization with overlap 2068 ethr = 2.33E-10, avg # of iterations = 2.0 2069 2070 total cpu time spent up to now is 1.3 secs 2071 2072 End of self-consistent calculation 2073 2074 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2075 2076 -4.7638 7.2775 7.2775 7.6331 2077 2078 highest occupied level (ev): 7.6331 2079 2080! total energy = -14.44797202 Ry 2081 Harris-Foulkes estimate = -14.44797202 Ry 2082 estimated scf accuracy < 1.2E-09 Ry 2083 2084 convergence has been achieved in 2 iterations 2085 2086 Forces acting on atoms (cartesian axes, Ry/au): 2087 2088 atom 1 type 1 force = 0.02217461 0.02217461 0.02217461 2089 atom 2 type 1 force = -0.02217461 -0.02217461 -0.02217461 2090 2091 Total force = 0.054316 Total SCF correction = 0.000005 2092 2093 Entering Dynamics: iteration = 26 2094 time = 0.0252 pico-seconds 2095 2096 2097ATOMIC_POSITIONS (alat) 2098Si -0.126954001 -0.126954001 -0.126954001 2099Si 0.126954001 0.126954001 0.126954001 2100 2101 2102 kinetic energy (Ekin) = 0.00003317 Ry 2103 temperature = 3.49172918 K 2104 Ekin + Etot (const) = -14.44793884 Ry 2105 2106 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2107 2108 Writing output data file pwscf.save 2109 NEW-OLD atomic charge density approx. for the potential 2110 2111 total cpu time spent up to now is 1.3 secs 2112 2113 per-process dynamical memory: 0.9 Mb 2114 2115 Self-consistent Calculation 2116 2117 iteration # 1 ecut= 8.00 Ry beta= 0.70 2118 Davidson diagonalization with overlap 2119 ethr = 1.00E-06, avg # of iterations = 1.0 2120 2121 Threshold (ethr) on eigenvalues was too large: 2122 Diagonalizing with lowered threshold 2123 2124 Davidson diagonalization with overlap 2125 ethr = 1.53E-09, avg # of iterations = 2.0 2126 2127 total cpu time spent up to now is 1.3 secs 2128 2129 total energy = -14.44804927 Ry 2130 Harris-Foulkes estimate = -14.44804927 Ry 2131 estimated scf accuracy < 0.00000010 Ry 2132 2133 iteration # 2 ecut= 8.00 Ry beta= 0.70 2134 Davidson diagonalization with overlap 2135 ethr = 1.19E-09, avg # of iterations = 2.0 2136 2137 total cpu time spent up to now is 1.3 secs 2138 2139 End of self-consistent calculation 2140 2141 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2142 2143 -4.7636 7.2808 7.2808 7.6261 2144 2145 highest occupied level (ev): 7.6261 2146 2147! total energy = -14.44804928 Ry 2148 Harris-Foulkes estimate = -14.44804928 Ry 2149 estimated scf accuracy < 7.2E-09 Ry 2150 2151 convergence has been achieved in 2 iterations 2152 2153 Forces acting on atoms (cartesian axes, Ry/au): 2154 2155 atom 1 type 1 force = 0.02154993 0.02154993 0.02154993 2156 atom 2 type 1 force = -0.02154993 -0.02154993 -0.02154993 2157 2158 Total force = 0.052786 Total SCF correction = 0.000014 2159 2160 Entering Dynamics: iteration = 27 2161 time = 0.0261 pico-seconds 2162 2163 2164ATOMIC_POSITIONS (alat) 2165Si -0.126863073 -0.126863073 -0.126863072 2166Si 0.126863073 0.126863073 0.126863072 2167 2168 2169 kinetic energy (Ekin) = 0.00011010 Ry 2170 temperature = 11.58931351 K 2171 Ekin + Etot (const) = -14.44793918 Ry 2172 2173 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2174 2175 Writing output data file pwscf.save 2176 NEW-OLD atomic charge density approx. for the potential 2177 2178 total cpu time spent up to now is 1.3 secs 2179 2180 per-process dynamical memory: 0.9 Mb 2181 2182 Self-consistent Calculation 2183 2184 iteration # 1 ecut= 8.00 Ry beta= 0.70 2185 Davidson diagonalization with overlap 2186 ethr = 1.00E-06, avg # of iterations = 1.0 2187 2188 Threshold (ethr) on eigenvalues was too large: 2189 Diagonalizing with lowered threshold 2190 2191 Davidson diagonalization with overlap 2192 ethr = 3.78E-09, avg # of iterations = 2.0 2193 2194 total cpu time spent up to now is 1.3 secs 2195 2196 total energy = -14.44816625 Ry 2197 Harris-Foulkes estimate = -14.44816626 Ry 2198 estimated scf accuracy < 0.00000024 Ry 2199 2200 iteration # 2 ecut= 8.00 Ry beta= 0.70 2201 Davidson diagonalization with overlap 2202 ethr = 2.95E-09, avg # of iterations = 2.0 2203 2204 total cpu time spent up to now is 1.3 secs 2205 2206 total energy = -14.44816628 Ry 2207 Harris-Foulkes estimate = -14.44816627 Ry 2208 estimated scf accuracy < 0.00000002 Ry 2209 2210 iteration # 3 ecut= 8.00 Ry beta= 0.70 2211 Davidson diagonalization with overlap 2212 ethr = 2.23E-10, avg # of iterations = 1.0 2213 2214 total cpu time spent up to now is 1.3 secs 2215 2216 End of self-consistent calculation 2217 2218 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2219 2220 -4.7634 7.2861 7.2861 7.6153 2221 2222 highest occupied level (ev): 7.6153 2223 2224! total energy = -14.44816628 Ry 2225 Harris-Foulkes estimate = -14.44816628 Ry 2226 estimated scf accuracy < 5.9E-10 Ry 2227 2228 convergence has been achieved in 3 iterations 2229 2230 Forces acting on atoms (cartesian axes, Ry/au): 2231 2232 atom 1 type 1 force = 0.02057466 0.02057466 0.02057465 2233 atom 2 type 1 force = -0.02057466 -0.02057466 -0.02057465 2234 2235 Total force = 0.050397 Total SCF correction = 0.000006 2236 2237 Entering Dynamics: iteration = 28 2238 time = 0.0271 pico-seconds 2239 2240 2241ATOMIC_POSITIONS (alat) 2242Si -0.126740563 -0.126740564 -0.126740562 2243Si 0.126740563 0.126740564 0.126740562 2244 2245 2246 kinetic energy (Ekin) = 0.00022660 Ry 2247 temperature = 23.85155907 K 2248 Ekin + Etot (const) = -14.44793968 Ry 2249 2250 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2251 2252 Writing output data file pwscf.save 2253 NEW-OLD atomic charge density approx. for the potential 2254 2255 total cpu time spent up to now is 1.4 secs 2256 2257 per-process dynamical memory: 0.9 Mb 2258 2259 Self-consistent Calculation 2260 2261 iteration # 1 ecut= 8.00 Ry beta= 0.70 2262 Davidson diagonalization with overlap 2263 ethr = 1.00E-06, avg # of iterations = 2.0 2264 2265 Threshold (ethr) on eigenvalues was too large: 2266 Diagonalizing with lowered threshold 2267 2268 Davidson diagonalization with overlap 2269 ethr = 6.06E-09, avg # of iterations = 2.0 2270 2271 total cpu time spent up to now is 1.4 secs 2272 2273 total energy = -14.44831526 Ry 2274 Harris-Foulkes estimate = -14.44831527 Ry 2275 estimated scf accuracy < 0.00000044 Ry 2276 2277 iteration # 2 ecut= 8.00 Ry beta= 0.70 2278 Davidson diagonalization with overlap 2279 ethr = 5.44E-09, avg # of iterations = 2.0 2280 2281 total cpu time spent up to now is 1.4 secs 2282 2283 total energy = -14.44831531 Ry 2284 Harris-Foulkes estimate = -14.44831530 Ry 2285 estimated scf accuracy < 0.00000003 Ry 2286 2287 iteration # 3 ecut= 8.00 Ry beta= 0.70 2288 Davidson diagonalization with overlap 2289 ethr = 4.16E-10, avg # of iterations = 1.0 2290 2291 total cpu time spent up to now is 1.4 secs 2292 2293 End of self-consistent calculation 2294 2295 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2296 2297 -4.7631 7.2932 7.2932 7.6008 2298 2299 highest occupied level (ev): 7.6008 2300 2301! total energy = -14.44831532 Ry 2302 Harris-Foulkes estimate = -14.44831531 Ry 2303 estimated scf accuracy < 1.3E-09 Ry 2304 2305 convergence has been achieved in 3 iterations 2306 2307 Forces acting on atoms (cartesian axes, Ry/au): 2308 2309 atom 1 type 1 force = 0.01925189 0.01925190 0.01925188 2310 atom 2 type 1 force = -0.01925189 -0.01925190 -0.01925188 2311 2312 Total force = 0.047157 Total SCF correction = 0.000008 2313 2314 Entering Dynamics: iteration = 29 2315 time = 0.0281 pico-seconds 2316 2317 2318ATOMIC_POSITIONS (alat) 2319Si -0.126588503 -0.126588504 -0.126588502 2320Si 0.126588503 0.126588504 0.126588502 2321 2322 2323 kinetic energy (Ekin) = 0.00037499 Ry 2324 temperature = 39.47096106 K 2325 Ekin + Etot (const) = -14.44794032 Ry 2326 2327 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2328 2329 Writing output data file pwscf.save 2330 NEW-OLD atomic charge density approx. for the potential 2331 2332 total cpu time spent up to now is 1.4 secs 2333 2334 per-process dynamical memory: 0.9 Mb 2335 2336 Self-consistent Calculation 2337 2338 iteration # 1 ecut= 8.00 Ry beta= 0.70 2339 Davidson diagonalization with overlap 2340 ethr = 1.00E-06, avg # of iterations = 2.0 2341 2342 Threshold (ethr) on eigenvalues was too large: 2343 Diagonalizing with lowered threshold 2344 2345 Davidson diagonalization with overlap 2346 ethr = 9.32E-09, avg # of iterations = 2.0 2347 2348 total cpu time spent up to now is 1.4 secs 2349 2350 total energy = -14.44848643 Ry 2351 Harris-Foulkes estimate = -14.44848644 Ry 2352 estimated scf accuracy < 0.00000067 Ry 2353 2354 iteration # 2 ecut= 8.00 Ry beta= 0.70 2355 Davidson diagonalization with overlap 2356 ethr = 8.33E-09, avg # of iterations = 2.0 2357 2358 total cpu time spent up to now is 1.4 secs 2359 2360 total energy = -14.44848651 Ry 2361 Harris-Foulkes estimate = -14.44848649 Ry 2362 estimated scf accuracy < 0.00000005 Ry 2363 2364 iteration # 3 ecut= 8.00 Ry beta= 0.70 2365 Davidson diagonalization with overlap 2366 ethr = 6.32E-10, avg # of iterations = 1.0 2367 2368 total cpu time spent up to now is 1.4 secs 2369 2370 End of self-consistent calculation 2371 2372 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2373 2374 -4.7628 7.3020 7.3020 7.5827 2375 2376 highest occupied level (ev): 7.5827 2377 2378! total energy = -14.44848651 Ry 2379 Harris-Foulkes estimate = -14.44848651 Ry 2380 estimated scf accuracy < 1.8E-09 Ry 2381 2382 convergence has been achieved in 3 iterations 2383 2384 Forces acting on atoms (cartesian axes, Ry/au): 2385 2386 atom 1 type 1 force = 0.01760453 0.01760453 0.01760451 2387 atom 2 type 1 force = -0.01760453 -0.01760453 -0.01760451 2388 2389 Total force = 0.043122 Total SCF correction = 0.000009 2390 2391 Entering Dynamics: iteration = 30 2392 time = 0.0290 pico-seconds 2393 2394 2395ATOMIC_POSITIONS (alat) 2396Si -0.126409421 -0.126409422 -0.126409419 2397Si 0.126409421 0.126409422 0.126409419 2398 2399 2400 kinetic energy (Ekin) = 0.00054544 Ry 2401 temperature = 57.41185484 K 2402 Ekin + Etot (const) = -14.44794107 Ry 2403 2404 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2405 2406 Writing output data file pwscf.save 2407 NEW-OLD atomic charge density approx. for the potential 2408 2409 total cpu time spent up to now is 1.5 secs 2410 2411 per-process dynamical memory: 0.9 Mb 2412 2413 Self-consistent Calculation 2414 2415 iteration # 1 ecut= 8.00 Ry beta= 0.70 2416 Davidson diagonalization with overlap 2417 ethr = 1.00E-06, avg # of iterations = 2.0 2418 2419 Threshold (ethr) on eigenvalues was too large: 2420 Diagonalizing with lowered threshold 2421 2422 Davidson diagonalization with overlap 2423 ethr = 1.29E-08, avg # of iterations = 2.0 2424 2425 total cpu time spent up to now is 1.5 secs 2426 2427 total energy = -14.44866836 Ry 2428 Harris-Foulkes estimate = -14.44866838 Ry 2429 estimated scf accuracy < 0.00000092 Ry 2430 2431 iteration # 2 ecut= 8.00 Ry beta= 0.70 2432 Davidson diagonalization with overlap 2433 ethr = 1.15E-08, avg # of iterations = 2.0 2434 2435 total cpu time spent up to now is 1.5 secs 2436 2437 total energy = -14.44866847 Ry 2438 Harris-Foulkes estimate = -14.44866844 Ry 2439 estimated scf accuracy < 0.00000007 Ry 2440 2441 iteration # 3 ecut= 8.00 Ry beta= 0.70 2442 Davidson diagonalization with overlap 2443 ethr = 8.80E-10, avg # of iterations = 1.0 2444 2445 total cpu time spent up to now is 1.5 secs 2446 2447 End of self-consistent calculation 2448 2449 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2450 2451 -4.7625 7.3124 7.3124 7.5614 2452 2453 highest occupied level (ev): 7.5614 2454 2455! total energy = -14.44866848 Ry 2456 Harris-Foulkes estimate = -14.44866847 Ry 2457 estimated scf accuracy < 2.5E-09 Ry 2458 2459 convergence has been achieved in 3 iterations 2460 2461 Forces acting on atoms (cartesian axes, Ry/au): 2462 2463 atom 1 type 1 force = 0.01565606 0.01565607 0.01565604 2464 atom 2 type 1 force = -0.01565606 -0.01565607 -0.01565604 2465 2466 Total force = 0.038349 Total SCF correction = 0.000011 2467 2468 Entering Dynamics: iteration = 31 2469 time = 0.0300 pico-seconds 2470 2471 2472ATOMIC_POSITIONS (alat) 2473Si -0.126206308 -0.126206309 -0.126206306 2474Si 0.126206308 0.126206309 0.126206306 2475 2476 2477 kinetic energy (Ekin) = 0.00072659 Ry 2478 temperature = 76.47917902 K 2479 Ekin + Etot (const) = -14.44794189 Ry 2480 2481 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2482 2483 Writing output data file pwscf.save 2484 NEW-OLD atomic charge density approx. for the potential 2485 2486 total cpu time spent up to now is 1.5 secs 2487 2488 per-process dynamical memory: 0.9 Mb 2489 2490 Self-consistent Calculation 2491 2492 iteration # 1 ecut= 8.00 Ry beta= 0.70 2493 Davidson diagonalization with overlap 2494 ethr = 1.00E-06, avg # of iterations = 2.0 2495 2496 Threshold (ethr) on eigenvalues was too large: 2497 Diagonalizing with lowered threshold 2498 2499 Davidson diagonalization with overlap 2500 ethr = 1.66E-08, avg # of iterations = 2.0 2501 2502 total cpu time spent up to now is 1.5 secs 2503 2504 total energy = -14.44884885 Ry 2505 Harris-Foulkes estimate = -14.44884887 Ry 2506 estimated scf accuracy < 0.00000118 Ry 2507 2508 iteration # 2 ecut= 8.00 Ry beta= 0.70 2509 Davidson diagonalization with overlap 2510 ethr = 1.48E-08, avg # of iterations = 2.0 2511 2512 total cpu time spent up to now is 1.5 secs 2513 2514 total energy = -14.44884900 Ry 2515 Harris-Foulkes estimate = -14.44884896 Ry 2516 estimated scf accuracy < 0.00000009 Ry 2517 2518 iteration # 3 ecut= 8.00 Ry beta= 0.70 2519 Davidson diagonalization with overlap 2520 ethr = 1.14E-09, avg # of iterations = 1.0 2521 2522 total cpu time spent up to now is 1.5 secs 2523 2524 End of self-consistent calculation 2525 2526 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2527 2528 -4.7622 7.3243 7.3243 7.5373 2529 2530 highest occupied level (ev): 7.5373 2531 2532! total energy = -14.44884900 Ry 2533 Harris-Foulkes estimate = -14.44884900 Ry 2534 estimated scf accuracy < 3.2E-09 Ry 2535 2536 convergence has been achieved in 3 iterations 2537 2538 Forces acting on atoms (cartesian axes, Ry/au): 2539 2540 atom 1 type 1 force = 0.01343510 0.01343511 0.01343508 2541 atom 2 type 1 force = -0.01343510 -0.01343511 -0.01343508 2542 2543 Total force = 0.032909 Total SCF correction = 0.000012 2544 2545 Entering Dynamics: iteration = 32 2546 time = 0.0310 pico-seconds 2547 2548 2549ATOMIC_POSITIONS (alat) 2550Si -0.125982573 -0.125982574 -0.125982571 2551Si 0.125982573 0.125982574 0.125982571 2552 2553 2554 kinetic energy (Ekin) = 0.00090628 Ry 2555 temperature = 95.39381211 K 2556 Ekin + Etot (const) = -14.44794272 Ry 2557 2558 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2559 2560 Writing output data file pwscf.save 2561 NEW-OLD atomic charge density approx. for the potential 2562 2563 total cpu time spent up to now is 1.6 secs 2564 2565 per-process dynamical memory: 0.9 Mb 2566 2567 Self-consistent Calculation 2568 2569 iteration # 1 ecut= 8.00 Ry beta= 0.70 2570 Davidson diagonalization with overlap 2571 ethr = 1.00E-06, avg # of iterations = 2.0 2572 2573 Threshold (ethr) on eigenvalues was too large: 2574 Diagonalizing with lowered threshold 2575 2576 Davidson diagonalization with overlap 2577 ethr = 1.83E-08, avg # of iterations = 1.0 2578 2579 total cpu time spent up to now is 1.6 secs 2580 2581 total energy = -14.44901570 Ry 2582 Harris-Foulkes estimate = -14.44901572 Ry 2583 estimated scf accuracy < 0.00000144 Ry 2584 2585 iteration # 2 ecut= 8.00 Ry beta= 0.70 2586 Davidson diagonalization with overlap 2587 ethr = 1.80E-08, avg # of iterations = 2.0 2588 2589 total cpu time spent up to now is 1.6 secs 2590 2591 total energy = -14.44901588 Ry 2592 Harris-Foulkes estimate = -14.44901583 Ry 2593 estimated scf accuracy < 0.00000011 Ry 2594 2595 iteration # 3 ecut= 8.00 Ry beta= 0.70 2596 Davidson diagonalization with overlap 2597 ethr = 1.39E-09, avg # of iterations = 1.0 2598 2599 total cpu time spent up to now is 1.6 secs 2600 2601 End of self-consistent calculation 2602 2603 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2604 2605 -4.7618 7.3373 7.3373 7.5108 2606 2607 highest occupied level (ev): 7.5108 2608 2609! total energy = -14.44901589 Ry 2610 Harris-Foulkes estimate = -14.44901588 Ry 2611 estimated scf accuracy < 4.0E-09 Ry 2612 2613 convergence has been achieved in 3 iterations 2614 2615 Forces acting on atoms (cartesian axes, Ry/au): 2616 2617 atom 1 type 1 force = 0.01097528 0.01097529 0.01097525 2618 atom 2 type 1 force = -0.01097528 -0.01097529 -0.01097525 2619 2620 Total force = 0.026884 Total SCF correction = 0.000013 2621 2622 Entering Dynamics: iteration = 33 2623 time = 0.0319 pico-seconds 2624 2625 2626ATOMIC_POSITIONS (alat) 2627Si -0.125741991 -0.125741992 -0.125741989 2628Si 0.125741991 0.125741992 0.125741989 2629 2630 2631 kinetic energy (Ekin) = 0.00107237 Ry 2632 temperature = 112.87607759 K 2633 Ekin + Etot (const) = -14.44794351 Ry 2634 2635 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2636 2637 Writing output data file pwscf.save 2638 NEW-OLD atomic charge density approx. for the potential 2639 2640 total cpu time spent up to now is 1.6 secs 2641 2642 per-process dynamical memory: 0.9 Mb 2643 2644 Self-consistent Calculation 2645 2646 iteration # 1 ecut= 8.00 Ry beta= 0.70 2647 Davidson diagonalization with overlap 2648 ethr = 1.00E-06, avg # of iterations = 2.0 2649 2650 Threshold (ethr) on eigenvalues was too large: 2651 Diagonalizing with lowered threshold 2652 2653 Davidson diagonalization with overlap 2654 ethr = 2.11E-08, avg # of iterations = 1.0 2655 2656 total cpu time spent up to now is 1.6 secs 2657 2658 total energy = -14.44915749 Ry 2659 Harris-Foulkes estimate = -14.44915752 Ry 2660 estimated scf accuracy < 0.00000166 Ry 2661 2662 iteration # 2 ecut= 8.00 Ry beta= 0.70 2663 Davidson diagonalization with overlap 2664 ethr = 2.08E-08, avg # of iterations = 2.0 2665 2666 total cpu time spent up to now is 1.6 secs 2667 2668 total energy = -14.44915771 Ry 2669 Harris-Foulkes estimate = -14.44915765 Ry 2670 estimated scf accuracy < 0.00000013 Ry 2671 2672 iteration # 3 ecut= 8.00 Ry beta= 0.70 2673 Davidson diagonalization with overlap 2674 ethr = 1.62E-09, avg # of iterations = 1.0 2675 2676 total cpu time spent up to now is 1.6 secs 2677 2678 End of self-consistent calculation 2679 2680 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2681 2682 -4.7616 7.3514 7.3514 7.4823 2683 2684 highest occupied level (ev): 7.4823 2685 2686! total energy = -14.44915771 Ry 2687 Harris-Foulkes estimate = -14.44915771 Ry 2688 estimated scf accuracy < 4.6E-09 Ry 2689 2690 convergence has been achieved in 3 iterations 2691 2692 Forces acting on atoms (cartesian axes, Ry/au): 2693 2694 atom 1 type 1 force = 0.00831348 0.00831349 0.00831345 2695 atom 2 type 1 force = -0.00831348 -0.00831349 -0.00831345 2696 2697 Total force = 0.020364 Total SCF correction = 0.000014 2698 2699 Entering Dynamics: iteration = 34 2700 time = 0.0329 pico-seconds 2701 2702 2703ATOMIC_POSITIONS (alat) 2704Si -0.125488649 -0.125488650 -0.125488646 2705Si 0.125488649 0.125488650 0.125488646 2706 2707 2708 kinetic energy (Ekin) = 0.00121349 Ry 2709 temperature = 127.73009028 K 2710 Ekin + Etot (const) = -14.44794422 Ry 2711 2712 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2713 2714 Writing output data file pwscf.save 2715 NEW-OLD atomic charge density approx. for the potential 2716 2717 total cpu time spent up to now is 1.7 secs 2718 2719 per-process dynamical memory: 0.9 Mb 2720 2721 Self-consistent Calculation 2722 2723 iteration # 1 ecut= 8.00 Ry beta= 0.70 2724 Davidson diagonalization with overlap 2725 ethr = 1.00E-06, avg # of iterations = 2.0 2726 2727 Threshold (ethr) on eigenvalues was too large: 2728 Diagonalizing with lowered threshold 2729 2730 Davidson diagonalization with overlap 2731 ethr = 2.34E-08, avg # of iterations = 1.0 2732 2733 total cpu time spent up to now is 1.7 secs 2734 2735 total energy = -14.44926440 Ry 2736 Harris-Foulkes estimate = -14.44926442 Ry 2737 estimated scf accuracy < 0.00000184 Ry 2738 2739 iteration # 2 ecut= 8.00 Ry beta= 0.70 2740 Davidson diagonalization with overlap 2741 ethr = 2.30E-08, avg # of iterations = 2.0 2742 2743 total cpu time spent up to now is 1.7 secs 2744 2745 total energy = -14.44926463 Ry 2746 Harris-Foulkes estimate = -14.44926457 Ry 2747 estimated scf accuracy < 0.00000014 Ry 2748 2749 iteration # 3 ecut= 8.00 Ry beta= 0.70 2750 Davidson diagonalization with overlap 2751 ethr = 1.80E-09, avg # of iterations = 1.0 2752 2753 total cpu time spent up to now is 1.7 secs 2754 2755 End of self-consistent calculation 2756 2757 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2758 2759 -4.7614 7.3662 7.3662 7.4524 2760 2761 highest occupied level (ev): 7.4524 2762 2763! total energy = -14.44926464 Ry 2764 Harris-Foulkes estimate = -14.44926464 Ry 2765 estimated scf accuracy < 5.1E-09 Ry 2766 2767 convergence has been achieved in 3 iterations 2768 2769 Forces acting on atoms (cartesian axes, Ry/au): 2770 2771 atom 1 type 1 force = 0.00549190 0.00549191 0.00549187 2772 atom 2 type 1 force = -0.00549190 -0.00549191 -0.00549187 2773 2774 Total force = 0.013452 Total SCF correction = 0.000015 2775 2776 Entering Dynamics: iteration = 35 2777 time = 0.0339 pico-seconds 2778 2779 2780ATOMIC_POSITIONS (alat) 2781Si -0.125226877 -0.125226878 -0.125226874 2782Si 0.125226877 0.125226878 0.125226874 2783 2784 2785 kinetic energy (Ekin) = 0.00131985 Ry 2786 temperature = 138.92500635 K 2787 Ekin + Etot (const) = -14.44794479 Ry 2788 2789 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2790 2791 Writing output data file pwscf.save 2792 NEW-OLD atomic charge density approx. for the potential 2793 2794 total cpu time spent up to now is 1.7 secs 2795 2796 per-process dynamical memory: 0.9 Mb 2797 2798 Self-consistent Calculation 2799 2800 iteration # 1 ecut= 8.00 Ry beta= 0.70 2801 Davidson diagonalization with overlap 2802 ethr = 1.00E-06, avg # of iterations = 2.0 2803 2804 Threshold (ethr) on eigenvalues was too large: 2805 Diagonalizing with lowered threshold 2806 2807 Davidson diagonalization with overlap 2808 ethr = 2.49E-08, avg # of iterations = 1.0 2809 2810 total cpu time spent up to now is 1.7 secs 2811 2812 total energy = -14.44932884 Ry 2813 Harris-Foulkes estimate = -14.44932886 Ry 2814 estimated scf accuracy < 0.00000196 Ry 2815 2816 iteration # 2 ecut= 8.00 Ry beta= 0.70 2817 Davidson diagonalization with overlap 2818 ethr = 2.45E-08, avg # of iterations = 2.0 2819 2820 total cpu time spent up to now is 1.7 secs 2821 2822 total energy = -14.44932910 Ry 2823 Harris-Foulkes estimate = -14.44932902 Ry 2824 estimated scf accuracy < 0.00000015 Ry 2825 2826 iteration # 3 ecut= 8.00 Ry beta= 0.70 2827 Davidson diagonalization with overlap 2828 ethr = 1.93E-09, avg # of iterations = 1.0 2829 2830 total cpu time spent up to now is 1.7 secs 2831 2832 End of self-consistent calculation 2833 2834 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2835 2836 -4.7613 7.3816 7.3816 7.4215 2837 2838 highest occupied level (ev): 7.4215 2839 2840! total energy = -14.44932910 Ry 2841 Harris-Foulkes estimate = -14.44932910 Ry 2842 estimated scf accuracy < 5.4E-09 Ry 2843 2844 convergence has been achieved in 3 iterations 2845 2846 Forces acting on atoms (cartesian axes, Ry/au): 2847 2848 atom 1 type 1 force = 0.00255608 0.00255610 0.00255606 2849 atom 2 type 1 force = -0.00255608 -0.00255610 -0.00255606 2850 2851 Total force = 0.006261 Total SCF correction = 0.000015 2852 2853 Entering Dynamics: iteration = 36 2854 time = 0.0348 pico-seconds 2855 2856 2857ATOMIC_POSITIONS (alat) 2858Si -0.124961181 -0.124961182 -0.124961179 2859Si 0.124961181 0.124961182 0.124961179 2860 2861 2862 kinetic energy (Ekin) = 0.00138391 Ry 2863 temperature = 145.66814242 K 2864 Ekin + Etot (const) = -14.44794519 Ry 2865 2866 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2867 2868 Writing output data file pwscf.save 2869 NEW-OLD atomic charge density approx. for the potential 2870 2871 total cpu time spent up to now is 1.8 secs 2872 2873 per-process dynamical memory: 0.9 Mb 2874 2875 Self-consistent Calculation 2876 2877 iteration # 1 ecut= 8.00 Ry beta= 0.70 2878 Davidson diagonalization with overlap 2879 ethr = 1.00E-06, avg # of iterations = 2.0 2880 2881 Threshold (ethr) on eigenvalues was too large: 2882 Diagonalizing with lowered threshold 2883 2884 Davidson diagonalization with overlap 2885 ethr = 2.56E-08, avg # of iterations = 1.0 2886 2887 total cpu time spent up to now is 1.8 secs 2888 2889 total energy = -14.44934609 Ry 2890 Harris-Foulkes estimate = -14.44934611 Ry 2891 estimated scf accuracy < 0.00000201 Ry 2892 2893 iteration # 2 ecut= 8.00 Ry beta= 0.70 2894 Davidson diagonalization with overlap 2895 ethr = 2.52E-08, avg # of iterations = 2.0 2896 2897 total cpu time spent up to now is 1.8 secs 2898 2899 total energy = -14.44934635 Ry 2900 Harris-Foulkes estimate = -14.44934628 Ry 2901 estimated scf accuracy < 0.00000016 Ry 2902 2903 iteration # 3 ecut= 8.00 Ry beta= 0.70 2904 Davidson diagonalization with overlap 2905 ethr = 2.00E-09, avg # of iterations = 1.0 2906 2907 total cpu time spent up to now is 1.8 secs 2908 2909 End of self-consistent calculation 2910 2911 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2912 2913 -4.7612 7.3903 7.3972 7.3972 2914 2915 highest occupied level (ev): 7.3972 2916 2917! total energy = -14.44934636 Ry 2918 Harris-Foulkes estimate = -14.44934636 Ry 2919 estimated scf accuracy < 5.5E-09 Ry 2920 2921 convergence has been achieved in 3 iterations 2922 2923 Forces acting on atoms (cartesian axes, Ry/au): 2924 2925 atom 1 type 1 force = -0.00044521 -0.00044519 -0.00044523 2926 atom 2 type 1 force = 0.00044521 0.00044519 0.00044523 2927 2928 Total force = 0.001091 Total SCF correction = 0.000015 2929 2930 Entering Dynamics: iteration = 37 2931 time = 0.0358 pico-seconds 2932 2933 2934ATOMIC_POSITIONS (alat) 2935Si -0.124696169 -0.124696170 -0.124696166 2936Si 0.124696169 0.124696170 0.124696166 2937 2938 2939 kinetic energy (Ekin) = 0.00140097 Ry 2940 temperature = 147.46322299 K 2941 Ekin + Etot (const) = -14.44794539 Ry 2942 2943 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 2944 2945 Writing output data file pwscf.save 2946 NEW-OLD atomic charge density approx. for the potential 2947 2948 total cpu time spent up to now is 1.8 secs 2949 2950 per-process dynamical memory: 0.9 Mb 2951 2952 Self-consistent Calculation 2953 2954 iteration # 1 ecut= 8.00 Ry beta= 0.70 2955 Davidson diagonalization with overlap 2956 ethr = 1.00E-06, avg # of iterations = 2.0 2957 2958 Threshold (ethr) on eigenvalues was too large: 2959 Diagonalizing with lowered threshold 2960 2961 Davidson diagonalization with overlap 2962 ethr = 2.55E-08, avg # of iterations = 1.0 2963 2964 total cpu time spent up to now is 1.8 secs 2965 2966 total energy = -14.44931461 Ry 2967 Harris-Foulkes estimate = -14.44931462 Ry 2968 estimated scf accuracy < 0.00000200 Ry 2969 2970 iteration # 2 ecut= 8.00 Ry beta= 0.70 2971 Davidson diagonalization with overlap 2972 ethr = 2.50E-08, avg # of iterations = 2.0 2973 2974 total cpu time spent up to now is 1.8 secs 2975 2976 total energy = -14.44931487 Ry 2977 Harris-Foulkes estimate = -14.44931479 Ry 2978 estimated scf accuracy < 0.00000016 Ry 2979 2980 iteration # 3 ecut= 8.00 Ry beta= 0.70 2981 Davidson diagonalization with overlap 2982 ethr = 2.00E-09, avg # of iterations = 1.0 2983 2984 total cpu time spent up to now is 1.8 secs 2985 2986 End of self-consistent calculation 2987 2988 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 2989 2990 -4.7613 7.3591 7.4128 7.4128 2991 2992 highest occupied level (ev): 7.4128 2993 2994! total energy = -14.44931487 Ry 2995 Harris-Foulkes estimate = -14.44931487 Ry 2996 estimated scf accuracy < 5.4E-09 Ry 2997 2998 convergence has been achieved in 3 iterations 2999 3000 Forces acting on atoms (cartesian axes, Ry/au): 3001 3002 atom 1 type 1 force = -0.00346066 -0.00346064 -0.00346069 3003 atom 2 type 1 force = 0.00346066 0.00346064 0.00346069 3004 3005 Total force = 0.008477 Total SCF correction = 0.000015 3006 3007 Entering Dynamics: iteration = 38 3008 time = 0.0368 pico-seconds 3009 3010 3011ATOMIC_POSITIONS (alat) 3012Si -0.124436469 -0.124436470 -0.124436466 3013Si 0.124436469 0.124436470 0.124436466 3014 3015 3016 kinetic energy (Ekin) = 0.00136949 Ry 3017 temperature = 144.15032124 K 3018 Ekin + Etot (const) = -14.44794538 Ry 3019 3020 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3021 3022 Writing output data file pwscf.save 3023 NEW-OLD atomic charge density approx. for the potential 3024 3025 total cpu time spent up to now is 1.9 secs 3026 3027 per-process dynamical memory: 0.9 Mb 3028 3029 Self-consistent Calculation 3030 3031 iteration # 1 ecut= 8.00 Ry beta= 0.70 3032 Davidson diagonalization with overlap 3033 ethr = 1.00E-06, avg # of iterations = 2.0 3034 3035 Threshold (ethr) on eigenvalues was too large: 3036 Diagonalizing with lowered threshold 3037 3038 Davidson diagonalization with overlap 3039 ethr = 2.44E-08, avg # of iterations = 1.0 3040 3041 total cpu time spent up to now is 1.9 secs 3042 3043 total energy = -14.44923624 Ry 3044 Harris-Foulkes estimate = -14.44923624 Ry 3045 estimated scf accuracy < 0.00000191 Ry 3046 3047 iteration # 2 ecut= 8.00 Ry beta= 0.70 3048 Davidson diagonalization with overlap 3049 ethr = 2.39E-08, avg # of iterations = 2.0 3050 3051 total cpu time spent up to now is 1.9 secs 3052 3053 total energy = -14.44923649 Ry 3054 Harris-Foulkes estimate = -14.44923642 Ry 3055 estimated scf accuracy < 0.00000015 Ry 3056 3057 iteration # 3 ecut= 8.00 Ry beta= 0.70 3058 Davidson diagonalization with overlap 3059 ethr = 1.93E-09, avg # of iterations = 1.0 3060 3061 total cpu time spent up to now is 1.9 secs 3062 3063 End of self-consistent calculation 3064 3065 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3066 3067 -4.7614 7.3286 7.4281 7.4281 3068 3069 highest occupied level (ev): 7.4281 3070 3071! total energy = -14.44923649 Ry 3072 Harris-Foulkes estimate = -14.44923649 Ry 3073 estimated scf accuracy < 5.2E-09 Ry 3074 3075 convergence has been achieved in 3 iterations 3076 3077 Forces acting on atoms (cartesian axes, Ry/au): 3078 3079 atom 1 type 1 force = -0.00643719 -0.00643717 -0.00643721 3080 atom 2 type 1 force = 0.00643719 0.00643717 0.00643721 3081 3082 Total force = 0.015768 Total SCF correction = 0.000015 3083 3084 Entering Dynamics: iteration = 39 3085 time = 0.0377 pico-seconds 3086 3087 3088ATOMIC_POSITIONS (alat) 3089Si -0.124186649 -0.124186650 -0.124186647 3090Si 0.124186649 0.124186650 0.124186647 3091 3092 3093 kinetic energy (Ekin) = 0.00129134 Ry 3094 temperature = 135.92364935 K 3095 Ekin + Etot (const) = -14.44794516 Ry 3096 3097 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3098 3099 Writing output data file pwscf.save 3100 NEW-OLD atomic charge density approx. for the potential 3101 3102 total cpu time spent up to now is 1.9 secs 3103 3104 per-process dynamical memory: 0.9 Mb 3105 3106 Self-consistent Calculation 3107 3108 iteration # 1 ecut= 8.00 Ry beta= 0.70 3109 Davidson diagonalization with overlap 3110 ethr = 1.00E-06, avg # of iterations = 2.0 3111 3112 Threshold (ethr) on eigenvalues was too large: 3113 Diagonalizing with lowered threshold 3114 3115 Davidson diagonalization with overlap 3116 ethr = 2.25E-08, avg # of iterations = 1.0 3117 3118 total cpu time spent up to now is 1.9 secs 3119 3120 total energy = -14.44911615 Ry 3121 Harris-Foulkes estimate = -14.44911614 Ry 3122 estimated scf accuracy < 0.00000177 Ry 3123 3124 iteration # 2 ecut= 8.00 Ry beta= 0.70 3125 Davidson diagonalization with overlap 3126 ethr = 2.21E-08, avg # of iterations = 2.0 3127 3128 total cpu time spent up to now is 1.9 secs 3129 3130 total energy = -14.44911637 Ry 3131 Harris-Foulkes estimate = -14.44911631 Ry 3132 estimated scf accuracy < 0.00000014 Ry 3133 3134 iteration # 3 ecut= 8.00 Ry beta= 0.70 3135 Davidson diagonalization with overlap 3136 ethr = 1.79E-09, avg # of iterations = 1.0 3137 3138 total cpu time spent up to now is 1.9 secs 3139 3140 End of self-consistent calculation 3141 3142 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3143 3144 -4.7617 7.2994 7.4429 7.4429 3145 3146 highest occupied level (ev): 7.4429 3147 3148! total energy = -14.44911638 Ry 3149 Harris-Foulkes estimate = -14.44911638 Ry 3150 estimated scf accuracy < 4.7E-09 Ry 3151 3152 convergence has been achieved in 3 iterations 3153 3154 Forces acting on atoms (cartesian axes, Ry/au): 3155 3156 atom 1 type 1 force = -0.00932087 -0.00932085 -0.00932089 3157 atom 2 type 1 force = 0.00932087 0.00932085 0.00932089 3158 3159 Total force = 0.022831 Total SCF correction = 0.000014 3160 3161 Entering Dynamics: iteration = 40 3162 time = 0.0387 pico-seconds 3163 3164 3165ATOMIC_POSITIONS (alat) 3166Si -0.123951136 -0.123951138 -0.123951134 3167Si 0.123951136 0.123951138 0.123951134 3168 3169 3170 kinetic energy (Ekin) = 0.00117164 Ry 3171 temperature = 123.32493168 K 3172 Ekin + Etot (const) = -14.44794474 Ry 3173 3174 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3175 3176 Writing output data file pwscf.save 3177 NEW-OLD atomic charge density approx. for the potential 3178 3179 total cpu time spent up to now is 1.9 secs 3180 3181 per-process dynamical memory: 0.9 Mb 3182 3183 Self-consistent Calculation 3184 3185 iteration # 1 ecut= 8.00 Ry beta= 0.70 3186 Davidson diagonalization with overlap 3187 ethr = 1.00E-06, avg # of iterations = 2.0 3188 3189 Threshold (ethr) on eigenvalues was too large: 3190 Diagonalizing with lowered threshold 3191 3192 Davidson diagonalization with overlap 3193 ethr = 2.00E-08, avg # of iterations = 1.0 3194 3195 total cpu time spent up to now is 1.9 secs 3196 3197 total energy = -14.44896250 Ry 3198 Harris-Foulkes estimate = -14.44896249 Ry 3199 estimated scf accuracy < 0.00000157 Ry 3200 3201 iteration # 2 ecut= 8.00 Ry beta= 0.70 3202 Davidson diagonalization with overlap 3203 ethr = 1.96E-08, avg # of iterations = 2.0 3204 3205 total cpu time spent up to now is 1.9 secs 3206 3207 total energy = -14.44896270 Ry 3208 Harris-Foulkes estimate = -14.44896265 Ry 3209 estimated scf accuracy < 0.00000013 Ry 3210 3211 iteration # 3 ecut= 8.00 Ry beta= 0.70 3212 Davidson diagonalization with overlap 3213 ethr = 1.60E-09, avg # of iterations = 1.0 3214 3215 total cpu time spent up to now is 2.0 secs 3216 3217 End of self-consistent calculation 3218 3219 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3220 3221 -4.7620 7.2718 7.4569 7.4569 3222 3223 highest occupied level (ev): 7.4569 3224 3225! total energy = -14.44896271 Ry 3226 Harris-Foulkes estimate = -14.44896270 Ry 3227 estimated scf accuracy < 4.2E-09 Ry 3228 3229 convergence has been achieved in 3 iterations 3230 3231 Forces acting on atoms (cartesian axes, Ry/au): 3232 3233 atom 1 type 1 force = -0.01205797 -0.01205796 -0.01205800 3234 atom 2 type 1 force = 0.01205797 0.01205796 0.01205800 3235 3236 Total force = 0.029536 Total SCF correction = 0.000013 3237 3238 Entering Dynamics: iteration = 41 3239 time = 0.0397 pico-seconds 3240 3241 3242ATOMIC_POSITIONS (alat) 3243Si -0.123734132 -0.123734133 -0.123734130 3244Si 0.123734132 0.123734133 0.123734130 3245 3246 3247 kinetic energy (Ekin) = 0.00101856 Ry 3248 temperature = 107.21171690 K 3249 Ekin + Etot (const) = -14.44794415 Ry 3250 3251 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3252 3253 Writing output data file pwscf.save 3254 NEW-OLD atomic charge density approx. for the potential 3255 3256 total cpu time spent up to now is 2.0 secs 3257 3258 per-process dynamical memory: 0.9 Mb 3259 3260 Self-consistent Calculation 3261 3262 iteration # 1 ecut= 8.00 Ry beta= 0.70 3263 Davidson diagonalization with overlap 3264 ethr = 1.00E-06, avg # of iterations = 2.0 3265 3266 Threshold (ethr) on eigenvalues was too large: 3267 Diagonalizing with lowered threshold 3268 3269 Davidson diagonalization with overlap 3270 ethr = 1.70E-08, avg # of iterations = 1.0 3271 3272 total cpu time spent up to now is 2.0 secs 3273 3274 total energy = -14.44878597 Ry 3275 Harris-Foulkes estimate = -14.44878596 Ry 3276 estimated scf accuracy < 0.00000133 Ry 3277 3278 iteration # 2 ecut= 8.00 Ry beta= 0.70 3279 Davidson diagonalization with overlap 3280 ethr = 1.66E-08, avg # of iterations = 2.0 3281 3282 total cpu time spent up to now is 2.0 secs 3283 3284 total energy = -14.44878614 Ry 3285 Harris-Foulkes estimate = -14.44878609 Ry 3286 estimated scf accuracy < 0.00000011 Ry 3287 3288 iteration # 3 ecut= 8.00 Ry beta= 0.70 3289 Davidson diagonalization with overlap 3290 ethr = 1.37E-09, avg # of iterations = 1.0 3291 3292 total cpu time spent up to now is 2.0 secs 3293 3294 End of self-consistent calculation 3295 3296 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3297 3298 -4.7623 7.2465 7.4697 7.4697 3299 3300 highest occupied level (ev): 7.4697 3301 3302! total energy = -14.44878614 Ry 3303 Harris-Foulkes estimate = -14.44878614 Ry 3304 estimated scf accuracy < 3.5E-09 Ry 3305 3306 convergence has been achieved in 3 iterations 3307 3308 Forces acting on atoms (cartesian axes, Ry/au): 3309 3310 atom 1 type 1 force = -0.01459613 -0.01459612 -0.01459615 3311 atom 2 type 1 force = 0.01459613 0.01459612 0.01459615 3312 3313 Total force = 0.035753 Total SCF correction = 0.000012 3314 3315 Entering Dynamics: iteration = 42 3316 time = 0.0406 pico-seconds 3317 3318 3319ATOMIC_POSITIONS (alat) 3320Si -0.123539532 -0.123539533 -0.123539530 3321Si 0.123539532 0.123539533 0.123539530 3322 3323 3324 kinetic energy (Ekin) = 0.00084271 Ry 3325 temperature = 88.70183041 K 3326 Ekin + Etot (const) = -14.44794344 Ry 3327 3328 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3329 3330 Writing output data file pwscf.save 3331 NEW-OLD atomic charge density approx. for the potential 3332 3333 total cpu time spent up to now is 2.0 secs 3334 3335 per-process dynamical memory: 0.9 Mb 3336 3337 Self-consistent Calculation 3338 3339 iteration # 1 ecut= 8.00 Ry beta= 0.70 3340 Davidson diagonalization with overlap 3341 ethr = 1.00E-06, avg # of iterations = 2.0 3342 3343 Threshold (ethr) on eigenvalues was too large: 3344 Diagonalizing with lowered threshold 3345 3346 Davidson diagonalization with overlap 3347 ethr = 1.50E-08, avg # of iterations = 2.0 3348 3349 total cpu time spent up to now is 2.0 secs 3350 3351 total energy = -14.44859898 Ry 3352 Harris-Foulkes estimate = -14.44859896 Ry 3353 estimated scf accuracy < 0.00000106 Ry 3354 3355 iteration # 2 ecut= 8.00 Ry beta= 0.70 3356 Davidson diagonalization with overlap 3357 ethr = 1.33E-08, avg # of iterations = 2.0 3358 3359 total cpu time spent up to now is 2.0 secs 3360 3361 total energy = -14.44859911 Ry 3362 Harris-Foulkes estimate = -14.44859907 Ry 3363 estimated scf accuracy < 0.00000009 Ry 3364 3365 iteration # 3 ecut= 8.00 Ry beta= 0.70 3366 Davidson diagonalization with overlap 3367 ethr = 1.10E-09, avg # of iterations = 1.0 3368 3369 total cpu time spent up to now is 2.0 secs 3370 3371 End of self-consistent calculation 3372 3373 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3374 3375 -4.7627 7.2238 7.4813 7.4813 3376 3377 highest occupied level (ev): 7.4813 3378 3379! total energy = -14.44859911 Ry 3380 Harris-Foulkes estimate = -14.44859911 Ry 3381 estimated scf accuracy < 2.7E-09 Ry 3382 3383 convergence has been achieved in 3 iterations 3384 3385 Forces acting on atoms (cartesian axes, Ry/au): 3386 3387 atom 1 type 1 force = -0.01688587 -0.01688586 -0.01688589 3388 atom 2 type 1 force = 0.01688587 0.01688586 0.01688589 3389 3390 Total force = 0.041362 Total SCF correction = 0.000011 3391 3392 Entering Dynamics: iteration = 43 3393 time = 0.0416 pico-seconds 3394 3395 3396ATOMIC_POSITIONS (alat) 3397Si -0.123370851 -0.123370852 -0.123370849 3398Si 0.123370851 0.123370852 0.123370849 3399 3400 3401 kinetic energy (Ekin) = 0.00065645 Ry 3402 temperature = 69.09691857 K 3403 Ekin + Etot (const) = -14.44794266 Ry 3404 3405 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3406 3407 Writing output data file pwscf.save 3408 NEW-OLD atomic charge density approx. for the potential 3409 3410 total cpu time spent up to now is 2.1 secs 3411 3412 per-process dynamical memory: 0.9 Mb 3413 3414 Self-consistent Calculation 3415 3416 iteration # 1 ecut= 8.00 Ry beta= 0.70 3417 Davidson diagonalization with overlap 3418 ethr = 1.00E-06, avg # of iterations = 2.0 3419 3420 Threshold (ethr) on eigenvalues was too large: 3421 Diagonalizing with lowered threshold 3422 3423 Davidson diagonalization with overlap 3424 ethr = 1.13E-08, avg # of iterations = 2.0 3425 3426 total cpu time spent up to now is 2.1 secs 3427 3428 total energy = -14.44841481 Ry 3429 Harris-Foulkes estimate = -14.44841479 Ry 3430 estimated scf accuracy < 0.00000079 Ry 3431 3432 iteration # 2 ecut= 8.00 Ry beta= 0.70 3433 Davidson diagonalization with overlap 3434 ethr = 9.93E-09, avg # of iterations = 2.0 3435 3436 total cpu time spent up to now is 2.1 secs 3437 3438 total energy = -14.44841491 Ry 3439 Harris-Foulkes estimate = -14.44841488 Ry 3440 estimated scf accuracy < 0.00000007 Ry 3441 3442 iteration # 3 ecut= 8.00 Ry beta= 0.70 3443 Davidson diagonalization with overlap 3444 ethr = 8.25E-10, avg # of iterations = 1.0 3445 3446 total cpu time spent up to now is 2.1 secs 3447 3448 End of self-consistent calculation 3449 3450 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3451 3452 -4.7630 7.2041 7.4913 7.4913 3453 3454 highest occupied level (ev): 7.4913 3455 3456! total energy = -14.44841491 Ry 3457 Harris-Foulkes estimate = -14.44841491 Ry 3458 estimated scf accuracy < 2.0E-09 Ry 3459 3460 convergence has been achieved in 3 iterations 3461 3462 Forces acting on atoms (cartesian axes, Ry/au): 3463 3464 atom 1 type 1 force = -0.01888058 -0.01888057 -0.01888060 3465 atom 2 type 1 force = 0.01888058 0.01888057 0.01888060 3466 3467 Total force = 0.046248 Total SCF correction = 0.000009 3468 3469 Entering Dynamics: iteration = 44 3470 time = 0.0426 pico-seconds 3471 3472 3473ATOMIC_POSITIONS (alat) 3474Si -0.123231150 -0.123231151 -0.123231149 3475Si 0.123231150 0.123231151 0.123231149 3476 3477 3478 kinetic energy (Ekin) = 0.00047304 Ry 3479 temperature = 49.79091724 K 3480 Ekin + Etot (const) = -14.44794187 Ry 3481 3482 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3483 3484 Writing output data file pwscf.save 3485 NEW-OLD atomic charge density approx. for the potential 3486 3487 total cpu time spent up to now is 2.1 secs 3488 3489 per-process dynamical memory: 1.0 Mb 3490 3491 Self-consistent Calculation 3492 3493 iteration # 1 ecut= 8.00 Ry beta= 0.70 3494 Davidson diagonalization with overlap 3495 ethr = 1.00E-06, avg # of iterations = 2.0 3496 3497 Threshold (ethr) on eigenvalues was too large: 3498 Diagonalizing with lowered threshold 3499 3500 Davidson diagonalization with overlap 3501 ethr = 7.71E-09, avg # of iterations = 2.0 3502 3503 total cpu time spent up to now is 2.1 secs 3504 3505 total energy = -14.44824669 Ry 3506 Harris-Foulkes estimate = -14.44824668 Ry 3507 estimated scf accuracy < 0.00000054 Ry 3508 3509 iteration # 2 ecut= 8.00 Ry beta= 0.70 3510 Davidson diagonalization with overlap 3511 ethr = 6.80E-09, avg # of iterations = 2.0 3512 3513 total cpu time spent up to now is 2.1 secs 3514 3515 total energy = -14.44824676 Ry 3516 Harris-Foulkes estimate = -14.44824674 Ry 3517 estimated scf accuracy < 0.00000005 Ry 3518 3519 iteration # 3 ecut= 8.00 Ry beta= 0.70 3520 Davidson diagonalization with overlap 3521 ethr = 5.68E-10, avg # of iterations = 1.0 3522 3523 total cpu time spent up to now is 2.1 secs 3524 3525 End of self-consistent calculation 3526 3527 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3528 3529 -4.7633 7.1879 7.4996 7.4996 3530 3531 highest occupied level (ev): 7.4996 3532 3533! total energy = -14.44824676 Ry 3534 Harris-Foulkes estimate = -14.44824676 Ry 3535 estimated scf accuracy < 1.4E-09 Ry 3536 3537 convergence has been achieved in 3 iterations 3538 3539 Forces acting on atoms (cartesian axes, Ry/au): 3540 3541 atom 1 type 1 force = -0.02053982 -0.02053981 -0.02053983 3542 atom 2 type 1 force = 0.02053982 0.02053981 0.02053983 3543 3544 Total force = 0.050312 Total SCF correction = 0.000008 3545 3546 Entering Dynamics: iteration = 45 3547 time = 0.0435 pico-seconds 3548 3549 3550ATOMIC_POSITIONS (alat) 3551Si -0.123122977 -0.123122978 -0.123122976 3552Si 0.123122977 0.123122978 0.123122976 3553 3554 3555 kinetic energy (Ekin) = 0.00030562 Ry 3556 temperature = 32.16870845 K 3557 Ekin + Etot (const) = -14.44794114 Ry 3558 3559 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3560 3561 Writing output data file pwscf.save 3562 NEW-OLD atomic charge density approx. for the potential 3563 3564 total cpu time spent up to now is 2.2 secs 3565 3566 per-process dynamical memory: 1.0 Mb 3567 3568 Self-consistent Calculation 3569 3570 iteration # 1 ecut= 8.00 Ry beta= 0.70 3571 Davidson diagonalization with overlap 3572 ethr = 1.00E-06, avg # of iterations = 2.0 3573 3574 Threshold (ethr) on eigenvalues was too large: 3575 Diagonalizing with lowered threshold 3576 3577 Davidson diagonalization with overlap 3578 ethr = 4.62E-09, avg # of iterations = 2.0 3579 3580 total cpu time spent up to now is 2.2 secs 3581 3582 total energy = -14.44810677 Ry 3583 Harris-Foulkes estimate = -14.44810676 Ry 3584 estimated scf accuracy < 0.00000033 Ry 3585 3586 iteration # 2 ecut= 8.00 Ry beta= 0.70 3587 Davidson diagonalization with overlap 3588 ethr = 4.09E-09, avg # of iterations = 2.0 3589 3590 total cpu time spent up to now is 2.2 secs 3591 3592 total energy = -14.44810681 Ry 3593 Harris-Foulkes estimate = -14.44810680 Ry 3594 estimated scf accuracy < 0.00000003 Ry 3595 3596 iteration # 3 ecut= 8.00 Ry beta= 0.70 3597 Davidson diagonalization with overlap 3598 ethr = 3.46E-10, avg # of iterations = 1.0 3599 3600 total cpu time spent up to now is 2.2 secs 3601 3602 End of self-consistent calculation 3603 3604 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3605 3606 -4.7636 7.1753 7.5061 7.5061 3607 3608 highest occupied level (ev): 7.5061 3609 3610! total energy = -14.44810681 Ry 3611 Harris-Foulkes estimate = -14.44810681 Ry 3612 estimated scf accuracy < 8.8E-10 Ry 3613 3614 convergence has been achieved in 3 iterations 3615 3616 Forces acting on atoms (cartesian axes, Ry/au): 3617 3618 atom 1 type 1 force = -0.02182911 -0.02182910 -0.02182912 3619 atom 2 type 1 force = 0.02182911 0.02182910 0.02182912 3620 3621 Total force = 0.053470 Total SCF correction = 0.000006 3622 3623 Entering Dynamics: iteration = 46 3624 time = 0.0445 pico-seconds 3625 3626 3627ATOMIC_POSITIONS (alat) 3628Si -0.123048310 -0.123048311 -0.123048310 3629Si 0.123048310 0.123048311 0.123048310 3630 3631 3632 kinetic energy (Ekin) = 0.00016629 Ry 3633 temperature = 17.50307071 K 3634 Ekin + Etot (const) = -14.44794052 Ry 3635 3636 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3637 3638 Writing output data file pwscf.save 3639 NEW-OLD atomic charge density approx. for the potential 3640 3641 total cpu time spent up to now is 2.2 secs 3642 3643 per-process dynamical memory: 1.0 Mb 3644 3645 Self-consistent Calculation 3646 3647 iteration # 1 ecut= 8.00 Ry beta= 0.70 3648 Davidson diagonalization with overlap 3649 ethr = 1.00E-06, avg # of iterations = 1.0 3650 3651 Threshold (ethr) on eigenvalues was too large: 3652 Diagonalizing with lowered threshold 3653 3654 Davidson diagonalization with overlap 3655 ethr = 2.55E-09, avg # of iterations = 2.0 3656 3657 total cpu time spent up to now is 2.2 secs 3658 3659 total energy = -14.44800521 Ry 3660 Harris-Foulkes estimate = -14.44800521 Ry 3661 estimated scf accuracy < 0.00000015 Ry 3662 3663 iteration # 2 ecut= 8.00 Ry beta= 0.70 3664 Davidson diagonalization with overlap 3665 ethr = 1.92E-09, avg # of iterations = 2.0 3666 3667 total cpu time spent up to now is 2.2 secs 3668 3669 total energy = -14.44800523 Ry 3670 Harris-Foulkes estimate = -14.44800522 Ry 3671 estimated scf accuracy < 0.00000001 Ry 3672 3673 iteration # 3 ecut= 8.00 Ry beta= 0.70 3674 Davidson diagonalization with overlap 3675 ethr = 1.59E-10, avg # of iterations = 1.0 3676 3677 total cpu time spent up to now is 2.2 secs 3678 3679 End of self-consistent calculation 3680 3681 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3682 3683 -4.7638 7.1666 7.5105 7.5105 3684 3685 highest occupied level (ev): 7.5105 3686 3687! total energy = -14.44800523 Ry 3688 Harris-Foulkes estimate = -14.44800523 Ry 3689 estimated scf accuracy < 3.3E-10 Ry 3690 3691 convergence has been achieved in 3 iterations 3692 3693 Forces acting on atoms (cartesian axes, Ry/au): 3694 3695 atom 1 type 1 force = -0.02272115 -0.02272115 -0.02272116 3696 atom 2 type 1 force = 0.02272115 0.02272115 0.02272116 3697 3698 Total force = 0.055655 Total SCF correction = 0.000004 3699 3700 Entering Dynamics: iteration = 47 3701 time = 0.0455 pico-seconds 3702 3703 3704ATOMIC_POSITIONS (alat) 3705Si -0.123008519 -0.123008520 -0.123008519 3706Si 0.123008519 0.123008520 0.123008519 3707 3708 3709 kinetic energy (Ekin) = 0.00006516 Ry 3710 temperature = 6.85903027 K 3711 Ekin + Etot (const) = -14.44794007 Ry 3712 3713 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3714 3715 Writing output data file pwscf.save 3716 NEW-OLD atomic charge density approx. for the potential 3717 3718 total cpu time spent up to now is 2.3 secs 3719 3720 per-process dynamical memory: 1.0 Mb 3721 3722 Self-consistent Calculation 3723 3724 iteration # 1 ecut= 8.00 Ry beta= 0.70 3725 Davidson diagonalization with overlap 3726 ethr = 1.00E-06, avg # of iterations = 1.0 3727 3728 Threshold (ethr) on eigenvalues was too large: 3729 Diagonalizing with lowered threshold 3730 3731 Davidson diagonalization with overlap 3732 ethr = 7.25E-10, avg # of iterations = 2.0 3733 3734 total cpu time spent up to now is 2.3 secs 3735 3736 total energy = -14.44794943 Ry 3737 Harris-Foulkes estimate = -14.44794943 Ry 3738 estimated scf accuracy < 0.00000004 Ry 3739 3740 iteration # 2 ecut= 8.00 Ry beta= 0.70 3741 Davidson diagonalization with overlap 3742 ethr = 5.45E-10, avg # of iterations = 2.0 3743 3744 total cpu time spent up to now is 2.3 secs 3745 3746 End of self-consistent calculation 3747 3748 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3749 3750 -4.7639 7.1620 7.5129 7.5129 3751 3752 highest occupied level (ev): 7.5129 3753 3754! total energy = -14.44794943 Ry 3755 Harris-Foulkes estimate = -14.44794943 Ry 3756 estimated scf accuracy < 3.6E-09 Ry 3757 3758 convergence has been achieved in 2 iterations 3759 3760 Forces acting on atoms (cartesian axes, Ry/au): 3761 3762 atom 1 type 1 force = -0.02319985 -0.02319985 -0.02319985 3763 atom 2 type 1 force = 0.02319985 0.02319985 0.02319985 3764 3765 Total force = 0.056828 Total SCF correction = 0.000011 3766 3767 Entering Dynamics: iteration = 48 3768 time = 0.0464 pico-seconds 3769 3770 3771ATOMIC_POSITIONS (alat) 3772Si -0.123004339 -0.123004339 -0.123004339 3773Si 0.123004339 0.123004339 0.123004339 3774 3775 3776 kinetic energy (Ekin) = 0.00000962 Ry 3777 temperature = 1.01231748 K 3778 Ekin + Etot (const) = -14.44793981 Ry 3779 3780 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3781 3782 Writing output data file pwscf.save 3783 NEW-OLD atomic charge density approx. for the potential 3784 3785 total cpu time spent up to now is 2.3 secs 3786 3787 per-process dynamical memory: 1.0 Mb 3788 3789 Self-consistent Calculation 3790 3791 iteration # 1 ecut= 8.00 Ry beta= 0.70 3792 Davidson diagonalization with overlap 3793 ethr = 1.00E-06, avg # of iterations = 1.0 3794 3795 Threshold (ethr) on eigenvalues was too large: 3796 Diagonalizing with lowered threshold 3797 3798 Davidson diagonalization with overlap 3799 ethr = 7.65E-12, avg # of iterations = 2.0 3800 3801 total cpu time spent up to now is 2.3 secs 3802 3803 End of self-consistent calculation 3804 3805 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3806 3807 -4.7639 7.1616 7.5131 7.5131 3808 3809 highest occupied level (ev): 7.5131 3810 3811! total energy = -14.44794350 Ry 3812 Harris-Foulkes estimate = -14.44794350 Ry 3813 estimated scf accuracy < 4.6E-10 Ry 3814 3815 convergence has been achieved in 1 iterations 3816 3817 Forces acting on atoms (cartesian axes, Ry/au): 3818 3819 atom 1 type 1 force = -0.02324661 -0.02324661 -0.02324661 3820 atom 2 type 1 force = 0.02324661 0.02324661 0.02324661 3821 3822 Total force = 0.056942 Total SCF correction = 0.000006 3823 3824 Entering Dynamics: iteration = 49 3825 time = 0.0474 pico-seconds 3826 3827 3828ATOMIC_POSITIONS (alat) 3829Si -0.123035840 -0.123035840 -0.123035841 3830Si 0.123035840 0.123035840 0.123035841 3831 3832 3833 kinetic energy (Ekin) = 0.00000371 Ry 3834 temperature = 0.39081302 K 3835 Ekin + Etot (const) = -14.44793979 Ry 3836 3837 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3838 3839 Writing output data file pwscf.save 3840 NEW-OLD atomic charge density approx. for the potential 3841 3842 total cpu time spent up to now is 2.4 secs 3843 3844 per-process dynamical memory: 1.0 Mb 3845 3846 Self-consistent Calculation 3847 3848 iteration # 1 ecut= 8.00 Ry beta= 0.70 3849 Davidson diagonalization with overlap 3850 ethr = 1.00E-06, avg # of iterations = 1.0 3851 3852 Threshold (ethr) on eigenvalues was too large: 3853 Diagonalizing with lowered threshold 3854 3855 Davidson diagonalization with overlap 3856 ethr = 4.68E-10, avg # of iterations = 2.0 3857 3858 total cpu time spent up to now is 2.4 secs 3859 3860 total energy = -14.44798786 Ry 3861 Harris-Foulkes estimate = -14.44798786 Ry 3862 estimated scf accuracy < 0.00000003 Ry 3863 3864 iteration # 2 ecut= 8.00 Ry beta= 0.70 3865 Davidson diagonalization with overlap 3866 ethr = 3.54E-10, avg # of iterations = 2.0 3867 3868 total cpu time spent up to now is 2.4 secs 3869 3870 End of self-consistent calculation 3871 3872 k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev): 3873 3874 -4.7638 7.1652 7.5112 7.5112 3875 3876 highest occupied level (ev): 7.5112 3877 3878! total energy = -14.44798787 Ry 3879 Harris-Foulkes estimate = -14.44798787 Ry 3880 estimated scf accuracy < 2.3E-09 Ry 3881 3882 convergence has been achieved in 2 iterations 3883 3884 Forces acting on atoms (cartesian axes, Ry/au): 3885 3886 atom 1 type 1 force = -0.02286566 -0.02286566 -0.02286566 3887 atom 2 type 1 force = 0.02286566 0.02286566 0.02286566 3888 3889 Total force = 0.056009 Total SCF correction = 0.000008 3890 3891 Entering Dynamics: iteration = 50 3892 time = 0.0484 pico-seconds 3893 3894 3895ATOMIC_POSITIONS (alat) 3896Si -0.123102439 -0.123102439 -0.123102440 3897Si 0.123102439 0.123102439 0.123102440 3898 3899 3900 kinetic energy (Ekin) = 0.00004787 Ry 3901 temperature = 5.03869306 K 3902 Ekin + Etot (const) = -14.44794000 Ry 3903 3904 Linear momentum : 0.0000000000 0.0000000000 0.0000000000 3905 3906 The maximum number of steps has been reached. 3907 3908 End of molecular dynamics calculation 3909 3910 diffusion coefficients : 3911 atom 1 D = 0.00000000 cm^2/s 3912 atom 2 D = 0.00000000 cm^2/s 3913 3914 < D > = 0.00000000 cm^2/s 3915 3916 Writing output data file pwscf.save 3917 3918 init_run : 0.02s CPU 0.02s WALL ( 1 calls) 3919 electrons : 0.39s CPU 0.39s WALL ( 50 calls) 3920 update_pot : 0.08s CPU 0.08s WALL ( 49 calls) 3921 forces : 0.09s CPU 0.06s WALL ( 50 calls) 3922 3923 Called by init_run: 3924 wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) 3925 potinit : 0.00s CPU 0.00s WALL ( 1 calls) 3926 3927 Called by electrons: 3928 c_bands : 0.24s CPU 0.20s WALL ( 196 calls) 3929 sum_band : 0.05s CPU 0.07s WALL ( 196 calls) 3930 v_of_rho : 0.06s CPU 0.11s WALL ( 197 calls) 3931 mix_rho : 0.02s CPU 0.02s WALL ( 196 calls) 3932 3933 Called by c_bands: 3934 init_us_2 : 0.01s CPU 0.02s WALL ( 393 calls) 3935 cegterg : 0.22s CPU 0.19s WALL ( 196 calls) 3936 3937 Called by sum_band: 3938 3939 Called by *egterg: 3940 h_psi : 0.16s CPU 0.15s WALL ( 523 calls) 3941 g_psi : 0.00s CPU 0.00s WALL ( 326 calls) 3942 cdiaghg : 0.02s CPU 0.02s WALL ( 424 calls) 3943 3944 Called by h_psi: 3945 h_psi:pot : 0.16s CPU 0.15s WALL ( 523 calls) 3946 h_psi:calbec : 0.01s CPU 0.01s WALL ( 523 calls) 3947 vloc_psi : 0.14s CPU 0.14s WALL ( 523 calls) 3948 add_vuspsi : 0.00s CPU 0.00s WALL ( 523 calls) 3949 3950 General routines 3951 calbec : 0.01s CPU 0.01s WALL ( 723 calls) 3952 fft : 0.07s CPU 0.06s WALL ( 985 calls) 3953 fftw : 0.12s CPU 0.15s WALL ( 4484 calls) 3954 3955 3956 PWSCF : 2.32s CPU 2.39s WALL 3957 3958 3959 This run was terminated on: 10:11:18 12Jul2017 3960 3961=------------------------------------------------------------------------------= 3962 JOB DONE. 3963=------------------------------------------------------------------------------= 3964