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 13:17:01 -393.770352 13.841254 BFGS: 1 13:17:02 -401.981068 13.221922 BFGS: 2 13:17:02 -404.973074 13.053284 BFGS: 3 13:17:03 -407.244551 12.947107 BFGS: 4 13:17:03 -409.273241 12.815841 BFGS: 5 13:17:03 -411.183446 12.662946 BFGS: 6 13:17:03 -413.020360 12.501514 BFGS: 7 13:17:04 -414.805850 12.341449 BFGS: 8 13:17:04 -416.549701 12.165481 BFGS: 9 13:17:04 -418.258597 11.982082 BFGS: 10 13:17:04 -419.936563 11.797778 BFGS: 11 13:17:04 -421.584291 11.598531 BFGS: 12 13:17:05 -423.203634 11.401496 BFGS: 13 13:17:05 -424.800421 11.185525 BFGS: 14 13:17:05 -426.373233 10.988100 BFGS: 15 13:17:06 -427.914722 10.754942 BFGS: 16 13:17:06 -429.428253 10.513361 BFGS: 17 13:17:06 -430.914317 10.263876 BFGS: 18 13:17:07 -432.374761 10.020695 BFGS: 19 13:17:07 -433.810519 9.759368 BFGS: 20 13:17:08 -435.224558 9.494431 BFGS: 21 13:17:08 -436.621325 9.228724 BFGS: 22 13:17:09 -438.007338 8.966117 BFGS: 23 13:17:10 -439.391500 8.711476 BFGS: 24 13:17:10 -440.784242 8.469829 BFGS: 25 13:17:10 -442.191564 8.242444 BFGS: 26 13:17:11 -443.674089 8.063880 BFGS: 27 13:17:11 -445.316552 7.975242 BFGS: 28 13:17:11 -447.184109 7.994871 BFGS: 29 13:17:12 -449.298936 8.113382 BFGS: 30 13:17:12 -451.693888 8.331171 BFGS: 31 13:17:12 -454.416458 8.658041 BFGS: 32 13:17:13 -457.511991 9.110706 BFGS: 33 13:17:13 -461.000690 9.671309 BFGS: 34 13:17:13 -464.899416 10.345653 BFGS: 35 13:17:14 -469.200853 11.121412 BFGS: 36 13:17:14 -473.896768 11.999396 BFGS: 37 13:17:14 -478.973391 12.937041 BFGS: 38 13:17:14 -484.465400 13.958377 BFGS: 39 13:17:15 -490.403747 15.039182 BFGS: 40 13:17:15 -496.841436 16.174372 BFGS: 41 13:17:15 -503.849015 17.363788 BFGS: 42 13:17:16 -511.500125 18.589124 BFGS: 43 13:17:16 -519.866272 19.824002 BFGS: 44 13:17:16 -528.951300 21.015476 BFGS: 45 13:17:17 -538.619600 22.060000 BFGS: 46 13:17:17 -548.097510 22.728128 BFGS: 47 13:17:17 -555.622742 22.853368 BFGS: 48 13:17:17 -561.020089 22.665154 BFGS: 49 13:17:17 -565.160531 22.391122 BFGS: 50 13:17:17 -568.688069 22.111867 BFGS: 51 13:17:17 -571.909103 21.843330 BFGS: 52 13:17:18 -574.964912 21.591221 BFGS: 53 13:17:18 -577.924868 21.351943 BFGS: 54 13:17:18 -580.826847 21.102639 BFGS: 55 13:17:18 -583.694231 20.851957 BFGS: 56 13:17:18 -586.540594 20.596887 BFGS: 57 13:17:18 -589.375276 20.334677 BFGS: 58 13:17:18 -592.204611 20.064023 BFGS: 59 13:17:18 -594.925185 19.791905 BFGS: 60 13:17:19 -597.552879 19.517277 BFGS: 61 13:17:19 -600.087337 19.240194 BFGS: 62 13:17:19 -602.529045 18.960888 BFGS: 63 13:17:19 -604.879772 18.690348 BFGS: 64 13:17:19 -607.146481 18.424448 BFGS: 65 13:17:20 -609.307851 18.144345 BFGS: 66 13:17:20 -611.391536 17.863158 BFGS: 67 13:17:21 -613.399323 17.581590 BFGS: 68 13:17:21 -615.334347 17.300099 BFGS: 69 13:17:21 -617.200280 17.018991 BFGS: 70 13:17:22 -619.000956 16.738472 BFGS: 71 13:17:22 -620.740194 16.458650 BFGS: 72 13:17:23 -622.421698 16.179546 BFGS: 73 13:17:23 -624.049556 15.917937 BFGS: 74 13:17:23 -625.627529 15.640221 BFGS: 75 13:17:24 -627.159839 15.374841 BFGS: 76 13:17:24 -628.642263 15.111772 BFGS: 77 13:17:25 -630.086110 14.834384 BFGS: 78 13:17:25 -631.491237 14.555674 BFGS: 79 13:17:25 -632.859335 14.275133 BFGS: 80 13:17:26 -634.192257 13.992034 BFGS: 81 13:17:26 -635.491766 13.705488 BFGS: 82 13:17:27 -636.759460 13.414458 BFGS: 83 13:17:27 -637.996738 13.117755 BFGS: 84 13:17:27 -639.204795 12.814029 BFGS: 85 13:17:28 -640.384605 12.501744 BFGS: 86 13:17:28 -641.536907 12.179165 BFGS: 87 13:17:28 -642.662188 11.844330 BFGS: 88 13:17:29 -643.760658 11.495017 BFGS: 89 13:17:29 -644.832215 11.128708 BFGS: 90 13:17:30 -645.876406 10.742537 BFGS: 91 13:17:30 -646.892506 10.334951 BFGS: 92 13:17:31 -647.877675 9.899606 BFGS: 93 13:17:31 -648.832931 9.435979 BFGS: 94 13:17:32 -649.751350 8.936049 BFGS: 95 13:17:32 -650.633338 8.404749 BFGS: 96 13:17:33 -651.474756 7.828787 BFGS: 97 13:17:33 -652.272188 7.176710 BFGS: 98 13:17:33 -653.015586 6.453990 BFGS: 99 13:17:34 -653.695714 5.655624 BFGS: 100 13:17:34 -654.299473 4.738049 BFGS: 101 13:17:35 -654.808363 3.687776 BFGS: 102 13:17:35 -655.158180 2.576543 BFGS: 103 13:17:36 -655.357321 1.421203 BFGS: 104 13:17:36 -655.424853 0.662578 BFGS: 105 13:17:36 -655.434853 0.547991 BFGS: 106 13:17:36 -655.450439 0.056507 BFGS: 107 13:17:37 -655.450546 0.027207 BFGS: 108 13:17:37 -655.450556 0.013888 BFGS: 109 13:17:38 -655.450559 0.002437 BFGS: 110 13:17:38 -655.450559 0.000293 BFGS: 111 13:17:39 -655.450559 0.000036 BFGS: 112 13:17:39 -655.450559 0.000002 BFGS: 113 13:17:39 -655.450559 0.000000 BFGS: 114 13:17:39 -655.450559 0.000000 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