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 13:36:13 -393.770352 13.8413 BFGS: 1 13:36:13 -401.981068 13.2219 BFGS: 2 13:36:13 -404.973074 13.0533 BFGS: 3 13:36:14 -407.244551 12.9471 BFGS: 4 13:36:14 -409.273241 12.8158 BFGS: 5 13:36:14 -411.183446 12.6629 BFGS: 6 13:36:14 -413.020360 12.5015 BFGS: 7 13:36:14 -414.805850 12.3414 BFGS: 8 13:36:15 -416.549701 12.1655 BFGS: 9 13:36:15 -418.258597 11.9821 BFGS: 10 13:36:15 -419.936563 11.7978 BFGS: 11 13:36:15 -421.584291 11.5985 BFGS: 12 13:36:15 -423.203634 11.4015 BFGS: 13 13:36:15 -424.800421 11.1855 BFGS: 14 13:36:15 -426.373233 10.9881 BFGS: 15 13:36:15 -427.914722 10.7549 BFGS: 16 13:36:15 -429.428253 10.5134 BFGS: 17 13:36:15 -430.914317 10.2639 BFGS: 18 13:36:15 -432.374761 10.0207 BFGS: 19 13:36:15 -433.810519 9.7594 BFGS: 20 13:36:16 -435.224558 9.4944 BFGS: 21 13:36:16 -436.621325 9.2287 BFGS: 22 13:36:16 -438.007338 8.9661 BFGS: 23 13:36:16 -439.391500 8.7115 BFGS: 24 13:36:17 -440.784242 8.4698 BFGS: 25 13:36:17 -442.191564 8.2424 BFGS: 26 13:36:17 -443.674089 8.0639 BFGS: 27 13:36:17 -445.316552 7.9752 BFGS: 28 13:36:17 -447.184109 7.9949 BFGS: 29 13:36:17 -449.298936 8.1134 BFGS: 30 13:36:17 -451.693888 8.3312 BFGS: 31 13:36:18 -454.416458 8.6580 BFGS: 32 13:36:18 -457.511991 9.1107 BFGS: 33 13:36:18 -461.000690 9.6713 BFGS: 34 13:36:18 -464.899416 10.3457 BFGS: 35 13:36:18 -469.200853 11.1214 BFGS: 36 13:36:18 -473.896768 11.9994 BFGS: 37 13:36:18 -478.973391 12.9370 BFGS: 38 13:36:18 -484.465400 13.9584 BFGS: 39 13:36:19 -490.403747 15.0392 BFGS: 40 13:36:19 -496.841436 16.1744 BFGS: 41 13:36:19 -503.849015 17.3638 BFGS: 42 13:36:19 -511.500125 18.5891 BFGS: 43 13:36:19 -519.866272 19.8240 BFGS: 44 13:36:19 -528.951300 21.0155 BFGS: 45 13:36:19 -538.619600 22.0600 BFGS: 46 13:36:19 -548.097510 22.7281 BFGS: 47 13:36:20 -555.622742 22.8534 BFGS: 48 13:36:20 -561.020089 22.6652 BFGS: 49 13:36:20 -565.160531 22.3911 BFGS: 50 13:36:20 -568.688069 22.1119 BFGS: 51 13:36:20 -571.909103 21.8433 BFGS: 52 13:36:20 -574.964912 21.5912 BFGS: 53 13:36:20 -577.924868 21.3519 BFGS: 54 13:36:20 -580.826847 21.1026 BFGS: 55 13:36:20 -583.694231 20.8520 BFGS: 56 13:36:21 -586.540594 20.5969 BFGS: 57 13:36:21 -589.375276 20.3347 BFGS: 58 13:36:21 -592.204611 20.0640 BFGS: 59 13:36:21 -594.925185 19.7919 BFGS: 60 13:36:21 -597.552879 19.5173 BFGS: 61 13:36:21 -600.087337 19.2402 BFGS: 62 13:36:21 -602.529045 18.9609 BFGS: 63 13:36:21 -604.879772 18.6903 BFGS: 64 13:36:21 -607.146481 18.4244 BFGS: 65 13:36:22 -609.307851 18.1443 BFGS: 66 13:36:22 -611.391536 17.8632 BFGS: 67 13:36:22 -613.399323 17.5816 BFGS: 68 13:36:22 -615.334347 17.3001 BFGS: 69 13:36:23 -617.200280 17.0190 BFGS: 70 13:36:23 -619.000956 16.7385 BFGS: 71 13:36:23 -620.740194 16.4586 BFGS: 72 13:36:23 -622.421698 16.1795 BFGS: 73 13:36:23 -624.049556 15.9179 BFGS: 74 13:36:24 -625.627529 15.6402 BFGS: 75 13:36:24 -627.159839 15.3748 BFGS: 76 13:36:24 -628.642263 15.1118 BFGS: 77 13:36:25 -630.086110 14.8344 BFGS: 78 13:36:25 -631.491237 14.5557 BFGS: 79 13:36:25 -632.859335 14.2751 BFGS: 80 13:36:25 -634.192257 13.9920 BFGS: 81 13:36:26 -635.491766 13.7055 BFGS: 82 13:36:26 -636.759460 13.4145 BFGS: 83 13:36:26 -637.996738 13.1178 BFGS: 84 13:36:26 -639.204795 12.8140 BFGS: 85 13:36:27 -640.384605 12.5017 BFGS: 86 13:36:27 -641.536907 12.1792 BFGS: 87 13:36:27 -642.662188 11.8443 BFGS: 88 13:36:27 -643.760658 11.4950 BFGS: 89 13:36:28 -644.832215 11.1287 BFGS: 90 13:36:28 -645.876406 10.7425 BFGS: 91 13:36:28 -646.892506 10.3350 BFGS: 92 13:36:28 -647.877675 9.8996 BFGS: 93 13:36:29 -648.832931 9.4360 BFGS: 94 13:36:29 -649.751350 8.9360 BFGS: 95 13:36:29 -650.633338 8.4047 BFGS: 96 13:36:30 -651.474756 7.8288 BFGS: 97 13:36:30 -652.272188 7.1767 BFGS: 98 13:36:30 -653.015586 6.4540 BFGS: 99 13:36:31 -653.695714 5.6556 BFGS: 100 13:36:31 -654.299473 4.7380 BFGS: 101 13:36:31 -654.808363 3.6878 BFGS: 102 13:36:31 -655.158180 2.5765 BFGS: 103 13:36:32 -655.357321 1.4212 BFGS: 104 13:36:32 -655.424853 0.6626 BFGS: 105 13:36:32 -655.434853 0.5480 BFGS: 106 13:36:33 -655.450439 0.0565 BFGS: 107 13:36:33 -655.450546 0.0272 BFGS: 108 13:36:33 -655.450556 0.0139 BFGS: 109 13:36:33 -655.450559 0.0024 BFGS: 110 13:36:34 -655.450559 0.0003 BFGS: 111 13:36:34 -655.450559 0.0000 BFGS: 112 13:36:34 -655.450559 0.0000 BFGS: 113 13:36:35 -655.450559 0.0000 BFGS: 114 13:36:35 -655.450559 0.0000 Minimization converged after 114 steps. Maximum force component: 1.0569795949177678e-08 eV/Angstrom Maximum stress component: 6.545116973615338e-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 = [[1.28994126e-31 2.72475504e-31 6.01428069e-01] [1.89609308e-31 3.36897034e-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 6.22073990e-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 9.74512863e-32 2.50000000e-01] [1.00000000e+00 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 3.00144591e-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([[4.110494354832663, 4.9451269501783833e-17, 3.0954991462485996e-28], [-2.0552471774163314, 3.5597925333975993, 6.190158469709704e-28], [8.420447913516388e-28, 2.42905584568587e-27, 11.143903245750135]]) forces = [[ 1.15292747e-29 -1.49769639e-29 1.05697959e-08] [-3.60289891e-30 3.74423924e-30 -1.05697959e-08] [ 1.53123178e-29 -2.49616080e-29 1.05697959e-08] [-2.01762302e-29 4.99231976e-30 -1.05697959e-08] [ 6.48521739e-30 -1.37288834e-29 1.05697959e-08] [-8.64695626e-30 4.99231976e-30 -1.05697959e-08] [ 7.20578823e-31 -2.49616334e-30 -1.05697959e-08] [ 8.64695626e-30 -4.99231976e-30 1.05697959e-08] [ 4.32347693e-30 -4.99232437e-30 -1.05697959e-08] [ 1.44115932e-29 -4.99231976e-30 1.05697959e-08] [-7.98664654e-37 -6.24040488e-30 -1.05697959e-08] [ 8.64695626e-30 -4.99231976e-30 1.05697959e-08] [ 7.99254290e-09 9.61542236e-26 1.17213201e-29] [-3.99627145e-09 6.92174520e-09 -3.90710529e-30] [-3.99627145e-09 -6.92174520e-09 1.17213177e-29] [ 7.99254290e-09 9.61492312e-26 2.73497460e-29] [-3.99627145e-09 6.92174520e-09 1.17213207e-29] [-3.99627145e-09 -6.92174520e-09 5.46994891e-29] [ 7.99254290e-09 9.61592159e-26 1.56284266e-29] [-3.99627145e-09 6.92174520e-09 1.20362912e-36] [-3.99627145e-09 -6.92174520e-09 -1.80552533e-36] [-7.99254290e-09 -9.61442389e-26 1.17213189e-29] [ 3.99627145e-09 -6.92174520e-09 6.64208091e-29] [ 3.99627145e-09 6.92174520e-09 3.12568537e-29] [-7.99254290e-09 -9.61542236e-26 7.81421238e-30] [ 3.99627145e-09 -6.92174520e-09 3.90710529e-30] [ 3.99627145e-09 6.92174520e-09 1.17213213e-29] [-7.99254290e-09 -9.61467351e-26 -5.37227203e-30] [ 3.99627145e-09 -6.92174520e-09 3.51639572e-29] [ 3.99627145e-09 6.92174520e-09 -3.41871800e-29]] stress = [ 3.43039419e-12 3.43039419e-12 6.54511697e-10 -7.48734436e-36 -2.59369770e-36 -1.20745702e-28] energy per atom = -21.848351973662638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0