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 15:29:17 -11.282093 40.4786 BFGS: 1 15:29:17 -14.040263 3.9008 BFGS: 2 15:29:17 -14.328526 2.9137 BFGS: 3 15:29:17 -14.666190 3.1680 BFGS: 4 15:29:17 -14.998065 3.4464 BFGS: 5 15:29:17 -15.329771 3.7530 BFGS: 6 15:29:17 -15.663590 5.5125 BFGS: 7 15:29:17 -16.000472 7.9365 BFGS: 8 15:29:17 -16.341439 10.6120 BFGS: 9 15:29:17 -16.675741 13.6935 BFGS: 10 15:29:17 -16.987782 17.4156 BFGS: 11 15:29:17 -17.320474 21.2623 BFGS: 12 15:29:17 -17.711736 24.8429 BFGS: 13 15:29:17 -18.164270 23.3083 BFGS: 14 15:29:17 -18.644356 23.0274 BFGS: 15 15:29:17 -19.174474 24.0609 BFGS: 16 15:29:17 -19.726586 25.2044 BFGS: 17 15:29:17 -20.295301 26.7247 BFGS: 18 15:29:17 -20.867166 28.5504 BFGS: 19 15:29:17 -21.428710 30.7138 BFGS: 20 15:29:17 -21.965700 33.2620 BFGS: 21 15:29:17 -22.475872 36.2219 BFGS: 22 15:29:17 -22.930056 39.1744 BFGS: 23 15:29:17 -23.343421 41.1257 BFGS: 24 15:29:17 -23.869107 40.7135 BFGS: 25 15:29:17 -24.375361 41.4716 BFGS: 26 15:29:17 -24.927398 41.6767 BFGS: 27 15:29:17 -25.495939 42.1057 BFGS: 28 15:29:17 -26.075498 42.7130 BFGS: 29 15:29:18 -26.692868 42.9870 BFGS: 30 15:29:18 -27.320289 43.5438 BFGS: 31 15:29:18 -27.981625 43.8887 BFGS: 32 15:29:18 -28.653696 44.5020 BFGS: 33 15:29:18 -29.365737 44.8413 BFGS: 34 15:29:18 -30.081074 45.6173 BFGS: 35 15:29:18 -30.837492 46.1425 BFGS: 36 15:29:18 -31.603110 46.9892 BFGS: 37 15:29:18 -32.442267 47.1733 BFGS: 38 15:29:18 -33.246689 48.6176 BFGS: 39 15:29:18 -34.080491 50.7917 BFGS: 40 15:29:18 -35.020935 52.6275 BFGS: 41 15:29:18 -36.070101 54.3595 BFGS: 42 15:29:18 -37.249173 55.9222 BFGS: 43 15:29:18 -38.557694 57.5539 BFGS: 44 15:29:18 -40.066207 58.9102 BFGS: 45 15:29:18 -41.861818 59.3613 BFGS: 46 15:29:18 -43.966974 58.8513 BFGS: 47 15:29:18 -46.361654 57.6384 BFGS: 48 15:29:18 -49.077094 55.5499 BFGS: 49 15:29:18 -52.190715 51.3269 BFGS: 50 15:29:18 -55.366513 47.9510 BFGS: 51 15:29:19 -59.363608 37.4498 BFGS: 52 15:29:19 -62.451742 32.9221 BFGS: 53 15:29:19 -65.640077 20.3965 BFGS: 54 15:29:19 -66.688522 13.4774 BFGS: 55 15:29:19 -67.053673 12.8261 BFGS: 56 15:29:19 -67.135345 12.3831 BFGS: 57 15:29:19 -68.214484 15.7001 BFGS: 58 15:29:19 -69.309872 28.3308 BFGS: 59 15:29:19 -70.471847 41.5128 BFGS: 60 15:29:19 -72.230709 42.5510 BFGS: 61 15:29:19 -73.633647 40.0466 BFGS: 62 15:29:19 -76.638916 41.1289 BFGS: 63 15:29:19 -80.087483 39.2007 BFGS: 64 15:29:19 -83.840117 36.2408 BFGS: 65 15:29:19 -87.890764 33.2193 BFGS: 66 15:29:19 -92.253925 31.9076 BFGS: 67 15:29:20 -96.969153 37.0215 BFGS: 68 15:29:20 -102.065383 42.0872 BFGS: 69 15:29:20 -107.564024 46.9381 BFGS: 70 15:29:20 -113.456840 51.5112 BFGS: 71 15:29:20 -119.707903 55.1969 BFGS: 72 15:29:20 -126.224436 57.6377 BFGS: 73 15:29:20 -132.848119 57.8779 BFGS: 74 15:29:20 -139.295571 54.4711 BFGS: 75 15:29:20 -145.189676 45.9848 BFGS: 76 15:29:20 -149.758164 28.6543 BFGS: 77 15:29:20 -151.833787 5.3647 BFGS: 78 15:29:21 -151.848278 2.0170 BFGS: 79 15:29:21 -151.857880 0.7720 BFGS: 80 15:29:21 -151.858649 0.1379 BFGS: 81 15:29:21 -151.858670 0.0143 BFGS: 82 15:29:21 -151.858670 0.0003 BFGS: 83 15:29:21 -151.858670 0.0000 BFGS: 84 15:29:21 -151.858670 0.0000 Minimization converged after 84 steps. Maximum force component: 9.859523857954308e-09 eV/Angstrom Maximum stress component: 2.329987117876968e-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([[1.2785456056944744, 1.0911801913348349e-16, -1.5033975566085936e-17], [-0.6392728028472372, 1.1072529744283752, -3.0067951132171994e-17], [4.291029812651881e-23, 1.2387136172341384e-22, 4.60290868627898]]) forces = [[-5.80481699e-31 1.42995975e-30 9.85952386e-09] [-1.25287813e-30 2.65334972e-31 9.85952386e-09] [-7.64311159e-31 8.99289807e-31 -9.85952386e-09] [-1.43670759e-30 -2.65334972e-31 -9.85952386e-09]] stress = [ 2.32998712e-09 2.32998712e-09 -1.36354079e-09 6.88786756e-30 2.38602732e-30 7.57168064e-26] energy per atom = -37.96466756048421 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0