element(s): ['O'] AFLOW prototype label: A_hP4_194_f Parameter names: ['a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5258', '3.3934595', '0.67829089'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.33333333 0.66666667 0.67829089]] spacegroup = 194 cell = [[2.5258, 0, 0], [-1.2629, 2.1874069648787, 0], [0, 0, 8.5712]] ========================================= Step Time Energy fmax BFGS: 0 15:36:12 -11.282093 40.478586 BFGS: 1 15:36:12 -14.040263 3.900829 BFGS: 2 15:36:12 -14.328526 2.913679 BFGS: 3 15:36:12 -14.666190 3.168008 BFGS: 4 15:36:12 -14.998065 3.446445 BFGS: 5 15:36:12 -15.329771 3.752987 BFGS: 6 15:36:13 -15.663590 5.512481 BFGS: 7 15:36:13 -16.000472 7.936539 BFGS: 8 15:36:13 -16.341439 10.611967 BFGS: 9 15:36:13 -16.675741 13.693457 BFGS: 10 15:36:13 -16.987782 17.415575 BFGS: 11 15:36:13 -17.320474 21.262333 BFGS: 12 15:36:13 -17.711736 24.842889 BFGS: 13 15:36:13 -18.164270 23.308345 BFGS: 14 15:36:13 -18.644356 23.027378 BFGS: 15 15:36:13 -19.174474 24.060888 BFGS: 16 15:36:13 -19.726586 25.204425 BFGS: 17 15:36:13 -20.295301 26.724725 BFGS: 18 15:36:13 -20.867166 28.550386 BFGS: 19 15:36:13 -21.428710 30.713772 BFGS: 20 15:36:13 -21.965700 33.262048 BFGS: 21 15:36:13 -22.475872 36.221855 BFGS: 22 15:36:13 -22.930056 39.174351 BFGS: 23 15:36:13 -23.343421 41.125692 BFGS: 24 15:36:13 -23.869107 40.713483 BFGS: 25 15:36:13 -24.375361 41.471631 BFGS: 26 15:36:14 -24.927398 41.676708 BFGS: 27 15:36:14 -25.495939 42.105666 BFGS: 28 15:36:14 -26.075499 42.712982 BFGS: 29 15:36:14 -26.692868 42.986998 BFGS: 30 15:36:14 -27.320289 43.543793 BFGS: 31 15:36:14 -27.981626 43.888690 BFGS: 32 15:36:14 -28.653696 44.502019 BFGS: 33 15:36:14 -29.365738 44.841255 BFGS: 34 15:36:14 -30.081074 45.617331 BFGS: 35 15:36:14 -30.837493 46.142508 BFGS: 36 15:36:14 -31.603110 46.989214 BFGS: 37 15:36:14 -32.442267 47.173291 BFGS: 38 15:36:14 -33.246689 48.617625 BFGS: 39 15:36:14 -34.080492 50.791698 BFGS: 40 15:36:14 -35.020936 52.627485 BFGS: 41 15:36:14 -36.070102 54.359511 BFGS: 42 15:36:14 -37.249174 55.922166 BFGS: 43 15:36:14 -38.557695 57.553898 BFGS: 44 15:36:14 -40.066209 58.910199 BFGS: 45 15:36:14 -41.861819 59.361333 BFGS: 46 15:36:14 -43.966976 58.851332 BFGS: 47 15:36:14 -46.361657 57.638476 BFGS: 48 15:36:14 -49.077100 55.550021 BFGS: 49 15:36:14 -52.190723 51.326935 BFGS: 50 15:36:15 -55.366528 47.951013 BFGS: 51 15:36:15 -59.363624 37.449891 BFGS: 52 15:36:15 -62.451780 32.922081 BFGS: 53 15:36:15 -65.640110 20.396498 BFGS: 54 15:36:15 -66.688559 13.477212 BFGS: 55 15:36:15 -67.053699 12.826230 BFGS: 56 15:36:15 -67.135374 12.383178 BFGS: 57 15:36:15 -68.214441 15.702365 BFGS: 58 15:36:15 -69.309800 28.333056 BFGS: 59 15:36:15 -70.471737 41.515416 BFGS: 60 15:36:15 -72.230225 42.562021 BFGS: 61 15:36:15 -73.632013 40.057779 BFGS: 62 15:36:15 -76.637561 41.141675 BFGS: 63 15:36:15 -80.086364 39.213641 BFGS: 64 15:36:15 -83.839208 36.252811 BFGS: 65 15:36:15 -87.890058 33.229926 BFGS: 66 15:36:16 -92.253394 31.905164 BFGS: 67 15:36:16 -96.968769 37.019493 BFGS: 68 15:36:16 -102.065117 42.085599 BFGS: 69 15:36:16 -107.563853 46.936906 BFGS: 70 15:36:17 -113.456741 51.510175 BFGS: 71 15:36:17 -119.707860 55.196105 BFGS: 72 15:36:17 -126.224431 57.636984 BFGS: 73 15:36:17 -132.848138 57.877282 BFGS: 74 15:36:18 -139.295598 54.470407 BFGS: 75 15:36:18 -145.189731 45.984116 BFGS: 76 15:36:18 -149.758209 28.653534 BFGS: 77 15:36:18 -151.833798 5.363797 BFGS: 78 15:36:19 -151.848275 2.017698 BFGS: 79 15:36:19 -151.857879 0.773144 BFGS: 80 15:36:19 -151.858649 0.138100 BFGS: 81 15:36:19 -151.858670 0.014331 BFGS: 82 15:36:20 -151.858670 0.000278 BFGS: 83 15:36:20 -151.858670 0.000001 BFGS: 84 15:36:20 -151.858670 0.000000 Minimization converged after 84 steps. Maximum force component: 1.0045845321146894e-08 eV/Angstrom Maximum stress component: 2.398068990752549e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.33333333 0.66666667 0.6149002 ] [0.66666666 0.33333334 0.1149002 ] [0.66666666 0.33333334 0.3850998 ] [0.33333333 0.66666667 0.8850998 ]] cellpar = Cell([[1.2785456056946543, 1.8441344241638005e-16, 2.416291204568517e-15], [-0.6392728028473271, 1.107252974428532, 4.926730765738461e-15], [3.457292233934095e-15, 9.926477542816752e-15, 4.602908686279113]]) forces = [[ 7.54555427e-24 2.16645590e-23 1.00458453e-08] [ 7.54550586e-24 2.16645683e-23 1.00458453e-08] [-7.54558654e-24 -2.16645217e-23 -1.00458453e-08] [-7.54546282e-24 -2.16645683e-23 -1.00458453e-08]] stress = [ 2.39806899e-09 2.39806899e-09 -1.33755246e-09 2.23928417e-24 7.26590260e-25 -5.38896498e-24] energy per atom = -37.96466756048402 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0