element(s): ['Al', 'O'] AFLOW prototype label: A2B3_hR10_167_c_e Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8085156', '2.7290184', '0.64785085', '0.94382702'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O'] representative atom coordinates = [[0. 0. 0.64785085] [0.30617298 0. 0.25 ]] spacegroup = 167 cell = [[4.8085, 0, 0], [-2.40425, 4.1642831540975, 0], [0, 0, 13.1225]] ========================================= Step Time Energy fmax BFGS: 0 11:15:09 -393.770352 13.8413 BFGS: 1 11:15:09 -401.981068 13.2219 BFGS: 2 11:15:09 -404.973074 13.0533 BFGS: 3 11:15:09 -407.244551 12.9471 BFGS: 4 11:15:10 -409.273241 12.8158 BFGS: 5 11:15:10 -411.183446 12.6629 BFGS: 6 11:15:11 -413.020360 12.5015 BFGS: 7 11:15:11 -414.805850 12.3414 BFGS: 8 11:15:11 -416.549701 12.1655 BFGS: 9 11:15:12 -418.258597 11.9821 BFGS: 10 11:15:12 -419.936563 11.7978 BFGS: 11 11:15:13 -421.584291 11.5985 BFGS: 12 11:15:13 -423.203634 11.4015 BFGS: 13 11:15:14 -424.800421 11.1855 BFGS: 14 11:15:14 -426.373233 10.9881 BFGS: 15 11:15:14 -427.914722 10.7549 BFGS: 16 11:15:15 -429.428253 10.5134 BFGS: 17 11:15:15 -430.914317 10.2639 BFGS: 18 11:15:15 -432.374761 10.0207 BFGS: 19 11:15:15 -433.810519 9.7594 BFGS: 20 11:15:15 -435.224558 9.4944 BFGS: 21 11:15:15 -436.621325 9.2287 BFGS: 22 11:15:15 -438.007338 8.9661 BFGS: 23 11:15:16 -439.391500 8.7115 BFGS: 24 11:15:16 -440.784242 8.4698 BFGS: 25 11:15:16 -442.191564 8.2424 BFGS: 26 11:15:16 -443.674089 8.0639 BFGS: 27 11:15:17 -445.316552 7.9752 BFGS: 28 11:15:17 -447.184109 7.9949 BFGS: 29 11:15:18 -449.298936 8.1134 BFGS: 30 11:15:18 -451.693888 8.3312 BFGS: 31 11:15:19 -454.416458 8.6580 BFGS: 32 11:15:19 -457.511991 9.1107 BFGS: 33 11:15:19 -461.000690 9.6713 BFGS: 34 11:15:20 -464.899416 10.3457 BFGS: 35 11:15:21 -469.200853 11.1214 BFGS: 36 11:15:21 -473.896768 11.9994 BFGS: 37 11:15:22 -478.973391 12.9370 BFGS: 38 11:15:22 -484.465400 13.9584 BFGS: 39 11:15:22 -490.403747 15.0392 BFGS: 40 11:15:23 -496.841436 16.1744 BFGS: 41 11:15:23 -503.849015 17.3638 BFGS: 42 11:15:23 -511.500125 18.5891 BFGS: 43 11:15:23 -519.866272 19.8240 BFGS: 44 11:15:24 -528.951300 21.0155 BFGS: 45 11:15:24 -538.619600 22.0600 BFGS: 46 11:15:24 -548.097510 22.7281 BFGS: 47 11:15:25 -555.622742 22.8534 BFGS: 48 11:15:25 -561.020089 22.6652 BFGS: 49 11:15:25 -565.160531 22.3911 BFGS: 50 11:15:25 -568.688069 22.1119 BFGS: 51 11:15:26 -571.909103 21.8433 BFGS: 52 11:15:26 -574.964912 21.5912 BFGS: 53 11:15:26 -577.924868 21.3519 BFGS: 54 11:15:27 -580.826847 21.1026 BFGS: 55 11:15:27 -583.694231 20.8520 BFGS: 56 11:15:28 -586.540594 20.5969 BFGS: 57 11:15:28 -589.375276 20.3347 BFGS: 58 11:15:28 -592.204611 20.0640 BFGS: 59 11:15:29 -594.925185 19.7919 BFGS: 60 11:15:29 -597.552879 19.5173 BFGS: 61 11:15:29 -600.087337 19.2402 BFGS: 62 11:15:30 -602.529045 18.9609 BFGS: 63 11:15:30 -604.879772 18.6903 BFGS: 64 11:15:31 -607.146481 18.4244 BFGS: 65 11:15:31 -609.307851 18.1443 BFGS: 66 11:15:31 -611.391536 17.8632 BFGS: 67 11:15:32 -613.399323 17.5816 BFGS: 68 11:15:33 -615.334347 17.3001 BFGS: 69 11:15:33 -617.200280 17.0190 BFGS: 70 11:15:33 -619.000956 16.7385 BFGS: 71 11:15:33 -620.740194 16.4586 BFGS: 72 11:15:34 -622.421698 16.1795 BFGS: 73 11:15:34 -624.049556 15.9179 BFGS: 74 11:15:34 -625.627529 15.6402 BFGS: 75 11:15:34 -627.159839 15.3748 BFGS: 76 11:15:35 -628.642263 15.1118 BFGS: 77 11:15:35 -630.086110 14.8344 BFGS: 78 11:15:35 -631.491237 14.5557 BFGS: 79 11:15:36 -632.859335 14.2751 BFGS: 80 11:15:36 -634.192257 13.9920 BFGS: 81 11:15:37 -635.491766 13.7055 BFGS: 82 11:15:37 -636.759460 13.4145 BFGS: 83 11:15:37 -637.996738 13.1178 BFGS: 84 11:15:37 -639.204795 12.8140 BFGS: 85 11:15:37 -640.384605 12.5017 BFGS: 86 11:15:38 -641.536907 12.1792 BFGS: 87 11:15:38 -642.662188 11.8443 BFGS: 88 11:15:38 -643.760658 11.4950 BFGS: 89 11:15:39 -644.832215 11.1287 BFGS: 90 11:15:39 -645.876406 10.7425 BFGS: 91 11:15:39 -646.892506 10.3350 BFGS: 92 11:15:40 -647.877675 9.8996 BFGS: 93 11:15:40 -648.832931 9.4360 BFGS: 94 11:15:40 -649.751350 8.9360 BFGS: 95 11:15:41 -650.633338 8.4047 BFGS: 96 11:15:41 -651.474756 7.8288 BFGS: 97 11:15:41 -652.272188 7.1767 BFGS: 98 11:15:41 -653.015586 6.4540 BFGS: 99 11:15:42 -653.695714 5.6556 BFGS: 100 11:15:42 -654.299473 4.7380 BFGS: 101 11:15:42 -654.808363 3.6878 BFGS: 102 11:15:42 -655.158180 2.5765 BFGS: 103 11:15:43 -655.357321 1.4212 BFGS: 104 11:15:43 -655.424853 0.6626 BFGS: 105 11:15:43 -655.434853 0.5480 BFGS: 106 11:15:44 -655.450439 0.0565 BFGS: 107 11:15:44 -655.450546 0.0272 BFGS: 108 11:15:44 -655.450556 0.0139 BFGS: 109 11:15:44 -655.450559 0.0024 BFGS: 110 11:15:45 -655.450559 0.0003 BFGS: 111 11:15:45 -655.450559 0.0000 BFGS: 112 11:15:45 -655.450559 0.0000 BFGS: 113 11:15:45 -655.450559 0.0000 BFGS: 114 11:15:46 -655.450559 0.0000 Minimization converged after 114 steps. Maximum force component: 1.0569802237275842e-08 eV/Angstrom Maximum stress component: 6.545152657239796e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[1.34968617e-31 2.65467828e-31 6.01428069e-01] [1.70594861e-31 3.44521262e-31 8.98571931e-01] [6.66666667e-01 3.33333333e-01 9.34761403e-01] [6.66666667e-01 3.33333333e-01 2.31905264e-01] [3.33333333e-01 6.66666667e-01 2.68094736e-01] [3.33333333e-01 6.66666667e-01 5.65238597e-01] [0.00000000e+00 1.06642414e-16 3.98571931e-01] [0.00000000e+00 5.73196952e-32 1.01428069e-01] [6.66666667e-01 3.33333333e-01 7.31905264e-01] [6.66666667e-01 3.33333333e-01 4.34761403e-01] [3.33333333e-01 6.66666667e-01 6.52385975e-02] [3.33333333e-01 6.66666667e-01 7.68094736e-01] [1.81403688e-01 9.55317850e-32 2.50000000e-01] [1.89066339e-16 1.81403688e-01 2.50000000e-01] [8.18596312e-01 8.18596312e-01 2.50000000e-01] [8.48070355e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.14737021e-01 5.83333333e-01] [4.85262979e-01 1.51929645e-01 5.83333333e-01] [5.14737021e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 8.48070355e-01 9.16666667e-01] [1.51929645e-01 4.85262979e-01 9.16666667e-01] [8.18596312e-01 3.07370641e-31 7.50000000e-01] [1.00000000e+00 8.18596312e-01 7.50000000e-01] [1.81403688e-01 1.81403688e-01 7.50000000e-01] [4.85262979e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 1.51929645e-01 8.33333333e-02] [8.48070355e-01 5.14737021e-01 8.33333333e-02] [1.51929645e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.85262979e-01 4.16666667e-01] [5.14737021e-01 8.48070355e-01 4.16666667e-01]] cellpar = Cell([[4.1104943548326665, 3.9795044919356136e-17, 3.0953299012016633e-28], [-2.0552471774163332, 3.559792533397601, 6.189819985174892e-28], [8.41998740398075e-28, 2.4289229404202752e-27, 11.143903245750135]]) forces = [[-1.44115916e-29 -1.49769639e-29 1.05698022e-08] [ 1.00881139e-29 -7.48848540e-30 -1.05698022e-08] [-1.44115916e-29 4.99232437e-30 1.05698022e-08] [ 1.87350694e-29 -2.24654516e-29 -1.05698022e-08] [-1.27902875e-29 -1.49769639e-29 1.05698022e-08] [ 1.72939101e-29 -9.98464643e-30 -1.05698022e-08] [ 2.16173807e-30 4.99231976e-30 -1.05698022e-08] [ 1.44116004e-30 2.49616334e-30 1.05698022e-08] [ 3.45878210e-29 -9.98464643e-30 -1.05698022e-08] [-2.88231769e-30 1.49769685e-29 1.05698022e-08] [ 1.44115916e-29 -7.48848540e-30 -1.05698022e-08] [ 5.76463777e-30 9.98464643e-30 1.05698022e-08] [ 7.99249937e-09 7.73805057e-26 -1.75819786e-29] [-3.99624968e-09 6.92170749e-09 2.55030283e-29] [-3.99624968e-09 -6.92170749e-09 -8.79099141e-30] [ 7.99249937e-09 7.73780095e-26 -1.56284254e-29] [-3.99624968e-09 6.92170749e-09 1.95355337e-29] [-3.99624968e-09 -6.92170749e-09 1.17213177e-29] [ 7.99249937e-09 7.73780095e-26 -1.17213189e-29] [-3.99624968e-09 6.92170749e-09 3.90710769e-30] [-3.99624968e-09 -6.92170749e-09 2.34426371e-29] [-7.99249937e-09 -7.73780095e-26 3.90710589e-30] [ 3.99624968e-09 -6.92170749e-09 -1.95355337e-29] [ 3.99624968e-09 6.92170749e-09 3.90710830e-30] [-7.99249937e-09 -7.73717691e-26 -6.01860023e-37] [ 3.99624968e-09 -6.92170749e-09 -1.56284272e-29] [ 3.99624968e-09 6.92170749e-09 -2.34426371e-29] [-7.99249937e-09 -7.73780095e-26 5.86065913e-30] [ 3.99624968e-09 -6.92170749e-09 -1.51400389e-29] [ 3.99624968e-09 6.92170749e-09 -1.02561527e-29]] stress = [ 3.49018398e-12 3.49018398e-12 6.54515266e-10 -7.48698878e-36 -2.59357453e-36 1.23707410e-27] energy per atom = -21.84835197366265 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0