element(s): ['Al', 'O'] AFLOW prototype label: A2B3_mC10_12_i_ai Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.0966', '0.55937292', '1.8579445', '137.3322', '0.63777595', '0.20969923', '0.10555709', '0.31221351'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Al', 'O', 'O'] representative atom coordinates = [[0.36222405 0. 0.79030077] [0. 0. 0. ] [0.89444291 0. 0.68778649]] spacegroup = 12 cell = [[5.0966, 0, 0], [0, 2.8509, 0], [-6.9626611154732, 0, 6.4177175717756]] ========================================= Step Time Energy fmax BFGS: 0 11:19:52 -116.073465 22.0813 BFGS: 1 11:19:53 -121.170528 19.4339 BFGS: 2 11:19:53 -126.132727 18.1761 BFGS: 3 11:19:53 -131.073839 16.8975 BFGS: 4 11:19:53 -135.925768 15.3011 BFGS: 5 11:19:53 -140.365805 14.7073 BFGS: 6 11:19:54 -144.211710 15.3308 BFGS: 7 11:19:54 -147.284776 15.2814 BFGS: 8 11:19:54 -149.750854 14.7756 BFGS: 9 11:19:54 -151.583096 13.8129 BFGS: 10 11:19:54 -152.950126 12.8173 BFGS: 11 11:19:54 -154.056083 11.9310 BFGS: 12 11:19:54 -155.058283 11.1514 BFGS: 13 11:19:54 -156.023640 10.4472 BFGS: 14 11:19:54 -156.981299 9.7997 BFGS: 15 11:19:54 -157.942925 9.1637 BFGS: 16 11:19:54 -158.912314 9.3804 BFGS: 17 11:19:54 -159.889484 10.3525 BFGS: 18 11:19:54 -160.867047 11.3644 BFGS: 19 11:19:54 -161.850359 12.4353 BFGS: 20 11:19:54 -162.836062 13.5639 BFGS: 21 11:19:54 -163.825591 14.7604 BFGS: 22 11:19:54 -164.821599 16.0313 BFGS: 23 11:19:54 -165.827893 17.3861 BFGS: 24 11:19:54 -166.838486 18.8318 BFGS: 25 11:19:54 -167.858164 20.3774 BFGS: 26 11:19:54 -168.889535 22.0403 BFGS: 27 11:19:55 -169.932302 23.8264 BFGS: 28 11:19:55 -170.986633 25.7442 BFGS: 29 11:19:55 -172.056204 27.8321 BFGS: 30 11:19:55 -173.121419 30.0254 BFGS: 31 11:19:55 -174.176429 32.3879 BFGS: 32 11:19:55 -175.216211 34.7795 BFGS: 33 11:19:55 -176.246721 37.4171 BFGS: 34 11:19:55 -177.251136 40.0116 BFGS: 35 11:19:55 -178.249737 42.8635 BFGS: 36 11:19:55 -179.223522 45.6758 BFGS: 37 11:19:55 -180.183550 48.6482 BFGS: 38 11:19:55 -181.120258 51.5747 BFGS: 39 11:19:55 -182.042329 54.5908 BFGS: 40 11:19:55 -182.943714 57.5345 BFGS: 41 11:19:56 -183.836822 60.5104 BFGS: 42 11:19:56 -184.715871 63.4163 BFGS: 43 11:19:56 -185.594076 66.3237 BFGS: 44 11:19:56 -186.465264 69.1599 BFGS: 45 11:19:56 -187.332460 71.9389 BFGS: 46 11:19:56 -188.179869 74.4177 BFGS: 47 11:19:56 -189.022625 76.4940 BFGS: 48 11:19:56 -189.871232 77.5016 BFGS: 49 11:19:56 -190.743139 76.8095 BFGS: 50 11:19:56 -191.670129 73.7312 BFGS: 51 11:19:56 -192.636957 70.1625 BFGS: 52 11:19:56 -193.700500 66.0670 BFGS: 53 11:19:56 -194.767781 62.6531 BFGS: 54 11:19:56 -195.790372 59.8337 BFGS: 55 11:19:56 -196.872664 57.8019 BFGS: 56 11:19:56 -197.948379 57.0940 BFGS: 57 11:19:56 -199.068276 56.3321 BFGS: 58 11:19:56 -200.189078 55.3769 BFGS: 59 11:19:56 -201.320883 54.3584 BFGS: 60 11:19:57 -202.437975 53.2588 BFGS: 61 11:19:57 -203.541309 52.1336 BFGS: 62 11:19:57 -204.619720 50.9963 BFGS: 63 11:19:57 -205.673937 49.8499 BFGS: 64 11:19:57 -206.698984 48.7336 BFGS: 65 11:19:57 -207.700250 47.6261 BFGS: 66 11:19:57 -208.676517 46.5392 BFGS: 67 11:19:57 -209.630071 45.4686 BFGS: 68 11:19:57 -210.562023 44.4172 BFGS: 69 11:19:57 -211.474880 43.3805 BFGS: 70 11:19:57 -212.369141 42.3633 BFGS: 71 11:19:57 -213.247516 41.3581 BFGS: 72 11:19:57 -214.111125 40.3669 BFGS: 73 11:19:57 -214.961707 39.3856 BFGS: 74 11:19:57 -215.800495 38.4142 BFGS: 75 11:19:57 -216.628911 37.4499 BFGS: 76 11:19:57 -217.448236 36.4815 BFGS: 77 11:19:57 -218.257802 35.5441 BFGS: 78 11:19:57 -219.062628 34.5873 BFGS: 79 11:19:57 -219.860686 33.6573 BFGS: 80 11:19:57 -220.655861 32.6836 BFGS: 81 11:19:57 -221.445044 31.7407 BFGS: 82 11:19:58 -222.233757 30.7980 BFGS: 83 11:19:58 -223.024592 29.8488 BFGS: 84 11:19:58 -223.817358 28.8978 BFGS: 85 11:19:58 -224.615847 27.9382 BFGS: 86 11:19:59 -225.421537 26.9737 BFGS: 87 11:19:59 -226.237221 26.0067 BFGS: 88 11:19:59 -227.066542 25.0216 BFGS: 89 11:20:00 -227.909066 24.0487 BFGS: 90 11:20:00 -228.771842 23.0585 BFGS: 91 11:20:00 -229.654180 22.0818 BFGS: 92 11:20:00 -230.559704 21.0974 BFGS: 93 11:20:01 -231.470285 20.1463 BFGS: 94 11:20:01 -232.389077 19.7341 BFGS: 95 11:20:01 -233.318364 19.4299 BFGS: 96 11:20:01 -234.259824 19.1477 BFGS: 97 11:20:01 -235.214590 18.8969 BFGS: 98 11:20:01 -236.183276 18.6592 BFGS: 99 11:20:02 -237.165597 18.4328 BFGS: 100 11:20:02 -238.161199 18.2085 BFGS: 101 11:20:02 -239.169417 17.9786 BFGS: 102 11:20:02 -240.189953 17.7348 BFGS: 103 11:20:02 -241.220787 17.4600 BFGS: 104 11:20:02 -242.260289 17.1497 BFGS: 105 11:20:02 -243.306497 16.7886 BFGS: 106 11:20:02 -244.356913 16.3729 BFGS: 107 11:20:02 -245.409018 15.8973 BFGS: 108 11:20:02 -246.460218 15.3691 BFGS: 109 11:20:02 -247.508759 14.7997 BFGS: 110 11:20:03 -248.553524 14.2093 BFGS: 111 11:20:03 -249.595006 13.6155 BFGS: 112 11:20:03 -250.632618 13.0468 BFGS: 113 11:20:03 -251.670865 12.8500 BFGS: 114 11:20:04 -252.703427 13.3356 BFGS: 115 11:20:04 -253.745384 13.7815 BFGS: 116 11:20:04 -254.782902 14.2054 BFGS: 117 11:20:05 -255.833454 14.5793 BFGS: 118 11:20:06 -256.877610 14.9383 BFGS: 119 11:20:06 -257.935846 15.2312 BFGS: 120 11:20:06 -258.982066 15.5034 BFGS: 121 11:20:07 -260.048622 15.6966 BFGS: 122 11:20:07 -261.092178 15.8664 BFGS: 123 11:20:08 -262.138321 15.9334 BFGS: 124 11:20:08 -263.168369 15.9520 BFGS: 125 11:20:09 -264.141071 15.8159 BFGS: 126 11:20:09 -265.086923 15.6082 BFGS: 127 11:20:10 -265.965479 15.2618 BFGS: 128 11:20:10 -266.796414 14.7738 BFGS: 129 11:20:10 -267.543437 14.0936 BFGS: 130 11:20:11 -268.216192 13.2565 BFGS: 131 11:20:11 -268.792030 12.1763 BFGS: 132 11:20:12 -269.274718 10.9205 BFGS: 133 11:20:12 -269.655761 9.4314 BFGS: 134 11:20:12 -269.949008 7.8307 BFGS: 135 11:20:13 -270.174064 6.0438 BFGS: 136 11:20:13 -270.361587 5.3914 BFGS: 137 11:20:14 -270.518840 5.0357 BFGS: 138 11:20:14 -270.657010 4.2052 BFGS: 139 11:20:14 -270.780391 3.4516 BFGS: 140 11:20:15 -270.882693 3.0585 BFGS: 141 11:20:15 -270.957448 2.5674 BFGS: 142 11:20:16 -270.996540 2.1446 BFGS: 143 11:20:17 -271.017876 1.8914 BFGS: 144 11:20:17 -271.065164 2.1360 BFGS: 145 11:20:18 -271.098408 1.6847 BFGS: 146 11:20:18 -271.125673 0.9419 BFGS: 147 11:20:19 -271.135788 0.3000 BFGS: 148 11:20:19 -271.137676 0.2062 BFGS: 149 11:20:19 -271.138074 0.0921 BFGS: 150 11:20:20 -271.138191 0.0487 BFGS: 151 11:20:20 -271.138232 0.0239 BFGS: 152 11:20:20 -271.138245 0.0151 BFGS: 153 11:20:20 -271.138249 0.0058 BFGS: 154 11:20:20 -271.138251 0.0040 BFGS: 155 11:20:21 -271.138251 0.0011 BFGS: 156 11:20:21 -271.138251 0.0002 BFGS: 157 11:20:22 -271.138251 0.0001 BFGS: 158 11:20:22 -271.138251 0.0000 BFGS: 159 11:20:23 -271.138251 0.0000 BFGS: 160 11:20:23 -271.138251 0.0000 BFGS: 161 11:20:23 -271.138251 0.0000 BFGS: 162 11:20:24 -271.138251 0.0000 Minimization converged after 162 steps. Maximum force component: 3.6360954750868255e-09 eV/Angstrom Maximum stress component: 4.111225223207609e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Al', 'Al', 'Al', 'Al', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.40855164e-01 7.24212724e-33 7.55641373e-01] [6.59144836e-01 0.00000000e+00 2.44358627e-01] [8.40855164e-01 5.00000000e-01 7.55641373e-01] [1.59144836e-01 5.00000000e-01 2.44358627e-01] [2.46605640e-16 0.00000000e+00 1.00000000e+00] [5.00000000e-01 5.00000000e-01 1.47770235e-16] [6.66567770e-01 3.02100165e-33 4.99925827e-01] [3.33432230e-01 4.84187935e-33 5.00074173e-01] [1.66567770e-01 5.00000000e-01 4.99925827e-01] [8.33432230e-01 5.00000000e-01 5.00074173e-01]] cellpar = Cell([[3.7258272866793134, 2.11224675485459e-18, 1.5368640352763576], [-1.6294199672978038e-18, 2.326925011890529, 4.917008141538973e-19], [-6.821700179452146, -2.8729690983394002e-18, 2.445340992920367]]) forces = [[-1.86398266e-09 -2.23857005e-28 3.63609548e-09] [ 1.86398266e-09 2.23857005e-28 -3.63609548e-09] [-1.86398266e-09 -2.23857005e-28 3.63609548e-09] [ 1.86398266e-09 2.23857005e-28 -3.63609548e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.99738202e-10 -1.04396081e-28 -1.32722847e-09] [-2.99738202e-10 1.04396081e-28 1.32722847e-09] [ 2.99738202e-10 -1.04396081e-28 -1.32722847e-09] [-2.99738202e-10 1.04396081e-28 1.32722847e-09]] stress = [ 6.96344421e-11 -2.01002544e-10 4.11122522e-10 -5.22232373e-29 -1.12085575e-10 6.46893406e-29] energy per atom = -27.113825074488517 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_mC10_12_i_ai, while relaxed is A2B3_hR5_166_c_ac. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.